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8exk

Crystal structure of PTP1B D181A/Q262A phosphatase domain with JAK2 activation loop phosphopeptide

Method: X-RAY DIFFRACTION Dmax: 64.7 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Tyrosine-protein phosphatase non-receptor type 1

Homo sapiens

UniProt P18031

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain A； UniProt 3–299 Mutation：D181A/Q262A Tyrosine-protein kinase JAK2 activation loop peptide × 1 （O60674） PO4 PHOSPHATE ION × 1 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；281.15 K；14% PEG 8K, 0.10 M Mg Acetate, 0.1 M MES (pH 6.5) Resolution 2.10 Å R-free 0.250

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB Difference from Current Entry 8EXK Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1A5Y PROTEIN TYROSINE PHOSPHATASE 1B CYSTEINYL-PHOSPHATE INTERMEDIATE Deposited 1998-02-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–330（330 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1 - 321
Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；10.0 MG/ML PROTEIN 100 MM HEPES, PH 7.5 200 MM MAGNESIUM ACETATE 15 % (W/V) PEG 8000
Resolution 2.50 Å R-free 0.281
1AAX CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH TWO BIS(PARA-PHOSPHOPHENYL)METHANE (BPPM) MOLECULES Deposited 1997-01-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Mutation：C215S MG MAGNESIUM ION × 1 BPM 4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；pH 7.5
Resolution 1.90 Å
1BZC HUMAN PTP1B CATALYTIC DOMAIN COMPLEXED WITH TPI Deposited 1998-10-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：CATALYTIC DOMAIN
Not recorded TPI 4-CARBAMOYL-4-{[6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBONYL]-AMINO}-BUTYRIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8；pH 8.0
Resolution 2.35 Å R-free 0.256
1BZH Cyclic peptide inhibitor of human PTP1B Deposited 1998-10-28 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–298（298 aa） Fragment：CATALYTIC DOMAIN
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8；pH 8.0
Resolution 2.10 Å R-free 0.262
1BZJ Human ptp1b complexed with tpicooh Deposited 1998-10-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–298（297 aa） Fragment：CATALYTIC DOMAIN
Not recorded PIC 6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8；pH 8.0
Resolution 2.25 Å
1C83 CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH 6-(OXALYL-AMINO)-1H-INDOLE-5-CARBOXYLIC ACID Deposited 2000-04-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa）
Not recorded OAI 6-(OXALYL-AMINO)-1H-INDOLE-5-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；pH 7.50
Resolution 1.80 Å R-free 0.231
1C84 CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH 3-(OXALYL-AMINO)-NAPHTHALENE-2-CARBOXLIC ACID Deposited 2000-04-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa）
Not recorded 761 3-(OXALYL-AMINO)-NAPHTHALENE-2-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；pH 7.50
Resolution 2.35 Å R-free 0.268
1C85 CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH 2-(OXALYL-AMINO)-BENZOIC ACID Deposited 2000-04-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa）
Not recorded OBA 2-(OXALYL-AMINO)-BENZOIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；pH 7.50
Resolution 2.72 Å R-free 0.267
1C86 CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B (R47V,D48N) COMPLEXED WITH 2-(OXALYL-AMINO-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID Deposited 2000-04-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa）
Mutation：R47V, D48N OPA 2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；pH 7.5
Resolution 2.30 Å R-free 0.262
1C87 CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH 2-(OXALYL-AMINO-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID Deposited 2000-04-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa）
Not recorded OPA 2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；pH 7.5
Resolution 2.10 Å R-free 0.274
1C88 CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID Deposited 2000-04-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa）
Not recorded OTA 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；pH 7.5
Resolution 1.80 Å R-free 0.228
1ECV CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH 5-IODO-2-(OXALYL-AMINO)-BENZOIC ACID Deposited 2000-01-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa）
Not recorded ACT ACETATE ION × 3 878 5-IODO-2-(OXALYL-AMINO)-BENZOIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；294 K；PEG 8000, Natrium acetate, Hepes, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Resolution 1.95 Å R-free 0.249
1EEN CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH ACETYL-D-A-D-BPA-PTYR-L-I-P-Q-Q-G Deposited 2000-02-01 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–321（321 aa） Fragment：RESIDUES 1-321
Mutation：C215S MG MAGNESIUM ION × 1 ACY ACETIC ACID × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；pH 7.5
Resolution 1.90 Å R-free 0.217
1EEO CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH ACETYL-E-L-E-F-PTYR-M-D-Y-E-NH2 Deposited 2000-02-01 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–321（321 aa） Fragment：RESIDUES 1-321
Mutation：C215S MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.80 Å R-free 0.212
1G1F CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH A TRI-PHOSPHORYLATED PEPTIDE (RDI(PTR)ETD(PTR)(PTR)RK) FROM THE INSULIN RECEPTOR KINASE Deposited 2000-10-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–298（298 aa） Fragment：CATALYTIC DOMAIN
Mutation：C215A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；302 K；PEG 8000, MgCl2, Dithiothreitol, HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 302.0K
Resolution 2.00 Å R-free 0.227
1G1G CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH A MONO-PHOSPHORYLATED PEPTIDE (ETDY(PTR)RKGGKGLL) FROM THE INSULIN RECEPTOR KINASE Deposited 2000-10-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–298（298 aa） Fragment：CATALYTIC DOMAIN
Mutation：C215A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；302 K；PEG 8000, MgCl2, Dithiothreitol, HEPES, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 302.0K
Resolution 2.20 Å R-free 0.229
1G1H CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH A BIS-PHOSPHORYLATED PEPTIDE (ETD(PTR)(PTR)RKGGKGLL) FROM THE INSULIN RECEPTOR KINASE Deposited 2000-10-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–298（298 aa） Fragment：CATALYTIC DOMAIN
Mutation：C215A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；302 K；PEG 8000, MgCl2, dithiothreitol, HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 302.0K
Resolution 2.40 Å R-free 0.245
1G7F HUMAN PTP1B CATALYTIC DOMAIN COMPLEXED WITH PNU177496 Deposited 2000-11-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：CATALYTIC DOMAIN (RESIDUES 1-298)
Not recorded INZ 2-{4-[(2S)-2-[({[(1S)-1-CARBOXY-2-PHENYLETHYL]AMINO}CARBONYL)AMINO]-3-OXO-3-(PENTYLAMINO)PROPYL]PHENOXY}MALONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；PEG8000, magnesium acetate, HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.80 Å R-free 0.249
1G7G HUMAN PTP1B CATALYTIC DOMAIN COMPLEXES WITH PNU179326 Deposited 2000-11-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：CATALYTIC DOMAIN (RESIDUES 1-298)
Not recorded INX 2-(CARBOXYMETHOXY)-5-[(2S)-2-({(2S)-2-[(3-CARBOXYPROPANOYL)AMINO] -3-PHENYLPROPANOYL}AMINO)-3-OXO-3-(PENTYLAMINO)PROPYL]BENZOIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；PEG8000, Magnesium Acetate, HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
Resolution 2.20 Å R-free 0.262
1GFY RESIDUE 259 IS A KEY DETERMINANT OF SUBSTRATE SPECIFICITY OF PROTEIN-TYROSINE PHOSPHATASE 1B AND ALPHA Deposited 2000-06-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：CATALYTIC DOMAIN
Mutation：R47V,D48N,M258C,G259Q COL 2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]THIOPYRAN-3-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；pH 7.5
Resolution 2.13 Å R-free 0.250
1I57 CRYSTAL STRUCTURE OF APO HUMAN PTP1B (C215S) MUTANT Deposited 2001-02-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：CATALYTIC DOMAIN (1-298)
Mutation：C215S MG MAGNESIUM ION × 1 CL CHLORIDE ION × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；284 K；PEG 3350, Hepes, Magnesium Chloride, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 284K
Resolution 2.10 Å R-free 0.266
1JF7 HUMAN PTP1B CATALYTIC DOMAIN COMPLEXED WITH PNU177836 Deposited 2001-06-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：Catalytic Domain
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；PEG6000, ammonium sulphate, glycerol, Hepes, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
Resolution 2.20 Å R-free 0.268
1JF7 HUMAN PTP1B CATALYTIC DOMAIN COMPLEXED WITH PNU177836 Deposited 2001-06-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–298（298 aa） Fragment：Catalytic Domain
Not recorded TBH 5-(2-{2-[(TERT-BUTOXY-HYDROXY-METHYL)-AMINO]-1-HYDROXY-3-PHENYL-PROPYLAMINO}-3-HYDROXY-3-PENTYLAMINO-PROPYL)-2-CARBOXYMETHOXY-BENZOIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；PEG6000, ammonium sulphate, glycerol, Hepes, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
Resolution 2.20 Å R-free 0.268
1KAK Human Tyrosine Phosphatase 1B Complexed with an Inhibitor Deposited 2001-11-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa）
Not recorded FNP {[7-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALEN-2-YL]-DIFLUORO-METHYL}-PHOSPHONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.9；277 K；PEG 8000, magnesium acetate, HEPES, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K
Resolution 2.50 Å R-free 0.254
1KAV Human Tyrosine Phosphatase 1B Complexed with an Inhibitor Deposited 2001-11-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa）
Not recorded FEP [(4-{4-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-BUTYL}-PHENYL)-DIFLUORO-METHYL]-PHOSPHONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；PEG 8000, magnesium acetate, HEPES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K
Resolution 2.35 Å R-free 0.250
1L8G Crystal structure of PTP1B complexed with 7-(1,1-Dioxo-1H-benzo[d]isothiazol-3-yloxymethyl)-2-(oxalyl-amino)-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid Deposited 2002-03-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Not recorded DBD 7-(1,1-DIOXO-1H-BENZO[D]ISOTHIAZOL-3-YLOXYMETHYL)-2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；peg 8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.50 Å R-free 0.270
1LQF Structure of PTP1b in Complex with a Peptidic Bisphosphonate Inhibitor Deposited 2002-05-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–283（283 aa） Fragment：catalytic domain (residues 1-283)
Not recorded BGD N-BENZOYL-L-GLUTAMYL-[4-PHOSPHONO(DIFLUOROMETHYL)]-L-PHENYLALANINE-[4-PHOSPHONO(DIFLUORO-METHYL)]-L-PHENYLALANINEAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.9；284 K；Peg 4000, propanol, citrate, pH 5.9, VAPOR DIFFUSION, SITTING DROP, temperature 284K
Resolution 2.50 Å R-free 0.286
1LQF Structure of PTP1b in Complex with a Peptidic Bisphosphonate Inhibitor Deposited 2002-05-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–283（283 aa） Fragment：catalytic domain (residues 1-283)
Not recorded BGD N-BENZOYL-L-GLUTAMYL-[4-PHOSPHONO(DIFLUOROMETHYL)]-L-PHENYLALANINE-[4-PHOSPHONO(DIFLUORO-METHYL)]-L-PHENYLALANINEAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.9；284 K；Peg 4000, propanol, citrate, pH 5.9, VAPOR DIFFUSION, SITTING DROP, temperature 284K
Resolution 2.50 Å R-free 0.286
1LQF Structure of PTP1b in Complex with a Peptidic Bisphosphonate Inhibitor Deposited 2002-05-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 1–283（283 aa） Fragment：catalytic domain (residues 1-283)
Not recorded BGD N-BENZOYL-L-GLUTAMYL-[4-PHOSPHONO(DIFLUOROMETHYL)]-L-PHENYLALANINE-[4-PHOSPHONO(DIFLUORO-METHYL)]-L-PHENYLALANINEAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.9；284 K；Peg 4000, propanol, citrate, pH 5.9, VAPOR DIFFUSION, SITTING DROP, temperature 284K
Resolution 2.50 Å R-free 0.286
1LQF Structure of PTP1b in Complex with a Peptidic Bisphosphonate Inhibitor Deposited 2002-05-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 1–283（283 aa） Fragment：catalytic domain (residues 1-283)
Not recorded BGD N-BENZOYL-L-GLUTAMYL-[4-PHOSPHONO(DIFLUOROMETHYL)]-L-PHENYLALANINE-[4-PHOSPHONO(DIFLUORO-METHYL)]-L-PHENYLALANINEAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.9；284 K；Peg 4000, propanol, citrate, pH 5.9, VAPOR DIFFUSION, SITTING DROP, temperature 284K
Resolution 2.50 Å R-free 0.286
1NL9 Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Compound 12 Using a Linked-Fragment Strategy Deposited 2003-01-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：PTP1B catalytic domain
Not recorded 989 2-{[4-(2-ACETYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-NAPHTHALEN-1-YL]-OXALYL-AMINO}-BENZOIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；Precipitation buffer 100 mM Hepes, 0.2 M Magnesium Acetate, 14% PEG8000, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.40 Å R-free 0.247
1NNY Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Compound 23 Using a Linked-Fragment Strategy Deposited 2003-01-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：PTP1B catalytic domain
Not recorded 515 3-({5-[(N-ACETYL-3-{4-[(CARBOXYCARBONYL)(2-CARBOXYPHENYL)AMINO]-1-NAPHTHYL}-L-ALANYL)AMINO]PENTYL}OXY)-2-NAPHTHOIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；Precipiation buffer: 100mM Hepes, 0.2 M Magnesium Acetate, 14% PEG8000, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.40 Å R-free 0.238
1NO6 Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Compound 5 Using a Linked-Fragment Strategy Deposited 2003-01-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：PTP1B catalytic domain
Not recorded 794 2-[(CARBOXYCARBONYL)(1-NAPHTHYL)AMINO]BENZOIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；Precipitant buffer 100 mM Hepes, 0.2 M Magnesium Acetate, 14% PEG8000, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.40 Å R-free 0.267
1NWE Ptp1B R47C Modified at C47 with N-[4-(2-{2-[3-(2-Bromo-acetylamino)-propionylamino]-3-hydroxy-propionylamino}-ethyl)-phenyl]-oxalamic acid Deposited 2003-02-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：catalytic domain, residues 1-298
Mutation：C32S, R47C, C92V FG1 N-[4-(2-{2-[3-(2-BROMO-ACETYLAMINO)-PROPIONYLAMINO]-3-HYDROXY-PROPIONYLAMINO}-ETHYL)-PHENYL]-OXALAMIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；298 K；PEG 8k, HEPES, MgOAc, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 3.10 Å R-free 0.305
1NWL Crystal structure of the PTP1B complexed with SP7343-SP7964, a pTyr mimetic Deposited 2003-02-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：residues 1-298
Mutation：R47C MG MAGNESIUM ION × 1 964 3-(4-{2-[2-(2-BROMO-ACETYLAMINO)-ETHYLDISULFANYL]-ETHYLCARBAMOYL}-CYCLOHEXYLCARBAMOYL)-PYRAZINE-2-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；PEG 4000, magnesium acetate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.40 Å R-free 0.245
1NZ7 POTENT, SELECTIVE INHIBITORS OF PROTEIN TYROSINE PHOSPHATASE 1B USING A SECOND PHOSPHOTYROSINE BINDING SITE, complexed with compound 19. Deposited 2003-02-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：PTP1B catalytic domain
Not recorded 901 2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL-PROPYLCARBAMOYL)-BUTYLCARBAMOYL]-ETHYL}-2-ETHYL-PHENYL)-OXALYL-AM INO]-BENZOIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；Precipation buffer 100 mM Hepes, 0.2 M Magnesium Acetate, 14% PEG8000, pH 7.10, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.40 Å R-free 0.217
1OEM PTP1B with the catalytic cysteine oxidized to a sulfenyl-amide bond Deposited 2003-03-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain X 1–321（321 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1-321
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；0.1M HEPES PH 7.5, 12%PEG, 0.2M MGCL2. PROTEIN WAS OXIDIZED WITH A 1:1.25 MOLAR RATIO OF H2O2 - PROTEIN PRIOR TO CRYSTALLIZATION
Resolution 1.80 Å R-free 0.227
1OEO PTP1B with the catalytic cysteine oxidized to sulfonic acid Deposited 2003-03-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain X 1–321（321 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1-321
Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；0.1M HEPES PH 7.5, 12%PEG, 0.2M MGCL2,CRYSTALS WERE SOAKED OVERNIGHT IN 100 MICROMOLAR PERVANADATE PRIOR TO DATA COLLECTION
Resolution 2.15 Å R-free 0.217
1OES Oxidation state of protein tyrosine phosphatase 1B Deposited 2003-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1-321
Not recorded MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；12-18% PEG4000, 0.1M HEPES PH 7.5, 0.2M MAGNESIUM ACETATE, 10MM DTT
Resolution 2.20 Å R-free 0.233
1OET Oxidation state of protein tyrosine phosphatase 1B Deposited 2003-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1-321
Non-standard monomer：Yes (specific site not provided by mmCIF) MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；12-18% PEG4000, 0.1M HEPES PH 7.5,0.2M MAGNESIUM ACETATE, 10MM DTT
Resolution 2.30 Å R-free 0.226
1OEU Oxidation state of protein tyrosine phosphatase 1B Deposited 2003-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1-321
Non-standard monomer：Yes (specific site not provided by mmCIF) MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；12-18% PEG4000, 0.1M HEPES PH 7.5, 0.2M MAGNESIUM ACETATE, 10MM DTT
Resolution 2.50 Å R-free 0.270
1OEV Oxidation state of protein tyrosine phosphatase 1B Deposited 2003-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1-321
Non-standard monomer：Yes (specific site not provided by mmCIF) MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；12-18% PEG4000, 0.1M HEPES PH 7.5, 0.2M MAGNESIUM ACETATE, 10MM DTT
Resolution 2.20 Å R-free 0.217
1ONY Oxalyl-Aryl-Amino Benzoic Acid inhibitors of PTP1B, compound 17 Deposited 2003-03-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：PTP1B Catalytic domain
Not recorded 588 2-{[2-(2-CARBAMOYL-VINYL)-4-(2-METHANESULFONYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；Precipitation buffer: 100 mM Hepes, 0.2 M Magnesium Acetate, 14% PEG8000, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.15 Å R-free 0.220
1ONZ Oxalyl-aryl-Amino Benzoic acid Inhibitors of PTP1B, compound 8b Deposited 2003-03-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：PTP1B Catalytic Domain
Not recorded 968 2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；Precipitation buffer: 100 mM Hepes, 0.2 M Magnesium Acetate, 14% PEG8000, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.40 Å R-free 0.223
1PA1 Crystal structure of the C215D mutant of protein tyrosine phosphatase 1B Deposited 2003-05-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：catalytic domain
Mutation：C215D MG MAGNESIUM ION × 2 CL CHLORIDE ION × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；PEG 3350, MgCl2, Hepes, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.60 Å R-free 0.204
1PH0 Non-carboxylic Acid-Containing Inhibitor of PTP1B Targeting the Second Phosphotyrosine Site Deposited 2003-05-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：PTP1B Catalytic domain
Not recorded 418 2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHENYL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZ OIC ACID METHYL ESTER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；Precipiation buffer: 100 mM Hepes, 0.2 M Magnesium Acetate, 14% v/v PEG8000, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.20 Å R-free 0.227
1PTT CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH PHOSPHOTYROSINE-CONTAINING TETRA-PEPTIDE (AC-DEPYL-NH2) Deposited 1995-04-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–321（321 aa）
Mutation：C215S No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.90 Å
1PTU CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH PHOSPHOTYROSINE-CONTAINING HEXA-PEPTIDE (DADEPYL-NH2) Deposited 1995-04-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1–321（321 aa）
Mutation：C215S No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.60 Å
1PTV CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH PHOSPHOTYROSINE Deposited 1995-04-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Mutation：C215S PTR O-PHOSPHOTYROSINE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.30 Å
1PTY CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH TWO PHOSPHOTYROSINE MOLECULES Deposited 1997-01-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Mutation：C215S MG MAGNESIUM ION × 1 PTR O-PHOSPHOTYROSINE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；pH 7.5
Resolution 1.85 Å
1PXH Crystal structure of protein tyrosine phosphatase 1B with potent and selective bidentate inhibitor compound 2 Deposited 2003-07-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：residues 1-321
Not recorded MG MAGNESIUM ION × 2 SNA N-{1-[5-(1-CARBAMOYL-2-MERCAPTO-ETHYLCARBAMOYL)-PENTYLCARBAMOYL]-2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ETHYL}-3-{2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ACETYLAMINO}-SUCCINAMIC ACID × 1 ACY ACETIC ACID × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；PEG8000, Cacodylate-Na, Magnesium acetate, Jeffamine 600, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.15 Å R-free 0.207
1PYN DUAL-SITE POTENT, SELECTIVE PROTEIN TYROSINE PHOSPHATASE 1B INHIBITOR USING A LINKED FRAGMENT STRATEGY AND A MALONATE HEAD ON THE FIRST SITE Deposited 2003-07-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：PTP1B CATALYTIC DOMAIN
Not recorded 941 2-(4-{2-TERT-BUTOXYCARBONYLAMINO-2-[4-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-BUTYLCARBAMOYL]-ETHYL}-PHENOXY)-MALONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；PRECIPITATION BUFFER: 100 mM HEPES, 0.2 M Magnesisum Acetate, 14% PEG8000, pH 7.10, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.20 Å R-free 0.224
1Q1M A Highly Efficient Approach to a Selective and Cell Active PTP1B inhibitors Deposited 2003-07-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：PTP1B Catalytic Domain
Not recorded 234 5-{2-FLUORO-5-[3-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-PROPENYL]-PHENYL}-ISOXAZOLE-3-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；Precipitation buffer: 100 mM HEPES, 0.2 M Magnesium Acetate, 14% PEG8000, pH 7.10, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.60 Å R-free 0.223
1Q6J THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 2 Deposited 2003-08-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：CATALYTIC DOMAIN
Not recorded 335 [4-(2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL](DIFLUORO)METHYLPHOSPHONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；PEG 3350, MGCL2, HEPES, pH 7.00, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.20 Å R-free 0.245
1Q6M THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 3 Deposited 2003-08-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：CATALYTIC DOMAIN
Not recorded P27 {[2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-(3,4-DIFLUOROPHENYL)PROPANE-1,3-DIYL]BIS[4,1-PHENYLENE(DIFLUOROMETHYLENE)]}BIS(PHOSPHONIC ACID) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；PEG 3350, MGCL2, HEPES, pH 7.00, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.20 Å R-free 0.246
1Q6N THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 4 Deposited 2003-08-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：CATALYTIC DOMAIN
Not recorded MG MAGNESIUM ION × 2 CL CHLORIDE ION × 1 P90 {4-[(2S,4E)-2-(1,3-BENZOTHIAZOL-2-YL)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-5-PHENYLPENT-4-ENYL]PHENYL}(DIFLUORO)METHYLPHOSPHONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；PEG 3350, MGCL2, HEPES, pH 7.00, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.10 Å R-free 0.238
1Q6N THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 4 Deposited 2003-08-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–298（298 aa） Fragment：CATALYTIC DOMAIN
Not recorded MG MAGNESIUM ION × 2 CL CHLORIDE ION × 1 P90 {4-[(2S,4E)-2-(1,3-BENZOTHIAZOL-2-YL)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-5-PHENYLPENT-4-ENYL]PHENYL}(DIFLUORO)METHYLPHOSPHONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；PEG 3350, MGCL2, HEPES, pH 7.00, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.10 Å R-free 0.238
1Q6P THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 6 Deposited 2003-08-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：CATALYTIC DOMAIN
Not recorded CL CHLORIDE ION × 1 213 4'-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)-1,1'-BIPHENYL-3-YLPHOSPHONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；PEG 3350, MGCL2, HEPES, pH 7.00, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.30 Å R-free 0.238
1Q6P THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 6 Deposited 2003-08-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–298（298 aa） Fragment：CATALYTIC DOMAIN
Not recorded 213 4'-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)-1,1'-BIPHENYL-3-YLPHOSPHONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；PEG 3350, MGCL2, HEPES, pH 7.00, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.30 Å R-free 0.238
1Q6S THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 9 Deposited 2003-08-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：CATALYTIC DOMAIN
Not recorded CL CHLORIDE ION × 1 MG MAGNESIUM ION × 1 214 6-[4-((2R)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-METHYLQUINOLIN-8-YLPHOSPHONIC ACID × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；PEG 3350, MGCL2, HEPES, pH 7.00, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.20 Å R-free 0.233
1Q6S THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 9 Deposited 2003-08-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–298（298 aa） Fragment：CATALYTIC DOMAIN
Not recorded CL CHLORIDE ION × 2 MG MAGNESIUM ION × 1 214 6-[4-((2R)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-METHYLQUINOLIN-8-YLPHOSPHONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；PEG 3350, MGCL2, HEPES, pH 7.00, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.20 Å R-free 0.233
1Q6T THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 11 Deposited 2003-08-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：CATALYTIC DOMAIN
Not recorded MG MAGNESIUM ION × 1 600 6-[4-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-[(1S)-1-METHOXY-3-METHYLBUTYL]QUINOLIN-8-YLPHOSPHONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；PEG 3350, MGCL2, HEPES, pH 7.00, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.30 Å R-free 0.246
1Q6T THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 11 Deposited 2003-08-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–298（298 aa） Fragment：CATALYTIC DOMAIN
Not recorded MG MAGNESIUM ION × 1 600 6-[4-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-[(1S)-1-METHOXY-3-METHYLBUTYL]QUINOLIN-8-YLPHOSPHONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；PEG 3350, MGCL2, HEPES, pH 7.00, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.30 Å R-free 0.246
1QXK Monoacid-Based, Cell Permeable, Selective Inhibitors of Protein Tyrosine Phosphatase 1B Deposited 2003-09-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：PTP1B Catalytic Domain
Not recorded 429 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；Precipitation Buffer: 100 mM HEPES, 0.2 M Magnesium Acetate, 14% PEG8000, pH 7.10, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.30 Å R-free 0.245
1SUG 1.95 A structure of apo protein tyrosine phosphatase 1B Deposited 2004-03-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Not recorded TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 GOL GLYCEROL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；PEG 8000, magnesium acetate, Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.95 Å R-free 0.203
1T48 Allosteric Inhibition of Protein Tyrosine Phosphatase 1B Deposited 2004-04-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：Residues 1-298
Not recorded BB3 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID DIMETHYLAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.20 Å R-free 0.255
1T49 Allosteric Inhibition of Protein Tyrosine Phosphatase 1B Deposited 2004-04-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：Residues 1-298
Not recorded MG MAGNESIUM ION × 1 892 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID (4-SULFAMOYL-PHENYL)-AMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.90 Å R-free 0.236
1T4J Allosteric Inhibition of Protein Tyrosine Phosphatase 1B Deposited 2004-04-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：Residues 1-298
Not recorded FRJ 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；277 K；VAPOR DIFFUSION, temperature 277K
Resolution 2.70 Å R-free 0.246
1WAX Protein tyrosine phosphatase 1B with active site inhibitor Deposited 2004-10-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1-321
Not recorded MG MAGNESIUM ION × 1 LO1 [[4-(AMINOMETHYL)PHENYL]AMINO]OXO-ACETIC ACID, × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；pH 7.50
Resolution 2.20 Å R-free 0.266
1XBO PTP1B complexed with Isoxazole Carboxylic Acid Deposited 2004-08-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：PTP1B catalytic domain
Not recorded IX1 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；Precipiation buffer 100 mM Hepes, 0.2 M Magnesium Acetate, 14% PEG8000, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.50 Å R-free 0.219
2AZR Crystal structure of PTP1B with Bicyclic Thiophene inhibitor Deposited 2005-09-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–299（299 aa） Fragment：Catalytic Domain, residues 1-299
Not recorded 982 3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；PEG 4000, Magnesium chloride, HEPES , pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.00 Å R-free 0.250
2B07 Crystal structure of PTP1B with Tricyclic Thiophene inhibitor. Deposited 2005-09-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–299（299 aa） Fragment：catalytic domain, residues 1-299
Not recorded 598 6-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}-3-(CARBOXYMETHOXY)THIENO[3,2-B][1]BENZOTHIOPHENE-2-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；PEG 4000, Magnesium chloride, Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.10 Å R-free 0.241
2B4S Crystal structure of a complex between PTP1B and the insulin receptor tyrosine kinase Deposited 2005-09-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1–298（298 aa）
Chain C 1–298（298 aa）
Not recorded SO4 SULFATE ION × 10 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；100 mM Tris-HCl, 1.9 M ammonium sulfate, 2% PEG 400, pH 7.5, temperature 277K, VAPOR DIFFUSION, HANGING DROP
Resolution 2.30 Å R-free 0.239
2BGD Structure-based design of Protein Tyrosine Phosphatase-1B Inhibitors Deposited 2004-12-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：PTP1B CATALYTIC DOMAIN, RESIDUES 1-321
Not recorded T1D 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE × 1 CL CHLORIDE ION × 3 PO4 PHOSPHATE ION × 1 NA SODIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；pH 6.50
Resolution 2.40 Å R-free 0.200
2BGE Structure-based design of Protein Tyrosine Phosphatase-1B Inhibitors Deposited 2004-12-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：PTP1B CATALYTIC DOMAIN, RESIDUES 1-321
Not recorded T2D 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；pH 6.50
Resolution 1.80 Å R-free 0.245
2CM2 Structure of Protein Tyrosine Phosphatase 1B (P212121) Deposited 2006-05-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–298（297 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 2-298
Not recorded MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.9；100 MM SODIUM/POTASSIUM PHOSPHATE PH 5.9 AND 25%-35% METHYLPENTANEDIOL
Resolution 1.50 Å R-free 0.234
2CM3 Structure of Protein Tyrosine Phosphatase 1B (C2) Deposited 2006-05-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1–1（1 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 2-298
Chain A 2–298（297 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 2-298
Chain B 1–1（1 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 2-298
Chain B 2–298（297 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 2-298
Not recorded CA CALCIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；12-16% PEG 3000, 100 MM HEPES PH 7.0-8.0, 200 MM MAGNESIUM ACETATE, 2 MM TCEP
Resolution 2.10 Å R-free 0.295
2CM7 Structural Basis for Inhibition of Protein Tyrosine Phosphatase 1B by Isothiazolidinone Heterocyclic Phosphonate Mimetics Deposited 2006-05-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1-321
Not recorded IZD ISOTHIAZOLIDINONE ANALOG × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.6；100 MM HEPES PH 6.6, 14-16% PEG 8000, AND 200 MM MAGNESIUM ACETATE
Resolution 2.10 Å R-free 0.254
2CM8 Structural Basis for Inhibition of Protein Tyrosine Phosphatase 1B by Isothiazolidinone Heterocyclic Phosphonate Mimetics Deposited 2006-05-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1-321
Not recorded F16 5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.6；100 MM HEPES PH 6.6, 14-16% PEG 8000, 200 MM MAGNESIUM ACETATE
Resolution 2.10 Å R-free 0.253
2CMA Structural Basis for Inhibition of Protein Tyrosine Phosphatase 1B by Isothiazolidinone Heterocyclic Phosphonate Mimetics Deposited 2006-05-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–1（1 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1-321
Chain A 2–321（320 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1-321
Not recorded F20 N-BENZOYL-L-PHENYLALANYL-4-[(5S)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]-L-PHENYLALANINAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.6；100 MM HEPES PH 6.6, 14-16% PEG 8000, 200 MM MAGNESIUM ACETATE
Resolution 2.30 Å R-free 0.278
2CMB Structural Basis for Inhibition of Protein Tyrosine Phosphatase 1B by Isothiazolidinone Heterocyclic Phosphonate Mimetics Deposited 2006-05-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–1（1 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1-298
Chain A 2–298（297 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1-298
Not recorded F17 N-{[4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)PHENYL]ACETYL}-L-PHENYLALANYL-4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)-L-PHENYLALANINAMIDE × 1 BOG octyl beta-D-glucopyranoside × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；100 MM HEPES PH 8.5 AND 1.12 M SODIUM CITRATE
Resolution 1.70 Å R-free 0.217
2CMC Structural Basis for Inhibition of Protein Tyrosine Phosphatase 1B by Isothiazolidinone Heterocyclic Phosphonate Mimetics Deposited 2006-05-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–1（1 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1-298
Chain A 2–298（297 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1-298
Not recorded DFM N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMIDE × 1 SO4 SULFATE ION × 1 BOG octyl beta-D-glucopyranoside × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；100 MM TRIS PH 8.5 AND 1.4-1.8 M AMMONIUM SULFATE
Resolution 2.20 Å R-free 0.263
2CNE Structural Insights into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B Deposited 2006-05-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–1（1 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1-298
Chain A 2–298（297 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1-298
Not recorded DFJ N-({4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}ACETYL)-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMIDE × 1 SO4 SULFATE ION × 2 BOG octyl beta-D-glucopyranoside × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；100 MM TRIS, PH 8.5, 1.4-1.8 M AMMONIUM SULFATE
Resolution 1.80 Å R-free 0.237
2CNF Structural Insights into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B Deposited 2006-05-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1-321
Not recorded F32 (5S)-5-{4-[(2S)-2-(1H-BENZIMIDAZOL-2-YL)-2-(1,3-BENZOTHIAZOL-2-YLAMINO)ETHYL]PHENYL}ISOTHIAZOLIDIN-3-ONE 1,1-DIOXIDE × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；100 MM TRIS PH 8.5, 17% PEG 20000, AND 100 MM MAGNESIUM CHLORIDE
Resolution 2.20 Å R-free 0.272
2CNG Structural Insights into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B Deposited 2006-05-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1-321
Not recorded IZE N-{(1S)-2-{4-[(5R)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]PHENYL}-1-[5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOL-2-YL]ETHYL}-2,2,2-TRIFLUOROACETAMIDE × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；100 MM TRIS PH 8.5, 17% PEG 20K, AND 100 MM MAGNESIUM CHLORIDE
Resolution 1.90 Å R-free 0.239
2CNH Structural Insights into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B Deposited 2006-05-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1-321
Not recorded CA CALCIUM ION × 1 IZB N-[(1S)-1-(1H-BENZIMIDAZOL-2-YL)-2-{4-[(5S)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]PHENYL}ETHYL]-4-METHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-7-SULFONAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.3；160 MM CALCIUM ACETATE, PH 7.3, 16% PEG 3350
Resolution 1.80 Å R-free 0.240
2CNI Structural Insights into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B Deposited 2006-05-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 1-321
Not recorded IZF METHYL 2-{[5-({3-CHLORO-4-[(5S)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]-N-(PHENYLSULFONYL)-L-PHENYLALANYL}AMINO)PENTYL]OXY}-6-HYDROXYBENZOATE × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；100 MM TRIS PH 8.5, 17% PEG 20000, AND 100 MM MAGNESIUM CHLORIDE
Resolution 2.00 Å R-free 0.247
2F6F The structure of the S295F mutant of human PTP1B Deposited 2005-11-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：Catalytic domain
Mutation：S295F CL CHLORIDE ION × 3 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；PEG 3350, MGCL2, HEPES, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.00 Å R-free 0.203
2F6T Protein tyrosine phosphatase 1B with sulfamic acid inhibitors Deposited 2005-11-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：Catalytic domain, residues 1-298
Not recorded MG MAGNESIUM ION × 1 CL CHLORIDE ION × 5 1C2 3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8；298 K；18% PEG4000, 200 mM MgCl2, 100 mM TRIS-HCl, pH 8.0, VAPOR DIFFUSION, temperature 298K
Resolution 1.70 Å R-free 0.192
2F6V Protein tyrosine phosphatase 1B with sulfamic acid inhibitors Deposited 2005-11-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：Catalytic domain, residues 1-298
Not recorded MG MAGNESIUM ION × 1 CL CHLORIDE ION × 5 SK2 (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8；298 K；18% PEG4000, 200 mM MgCl2, 100 mM TRIS-HCl, pH 8.0, VAPOR DIFFUSION, temperature 298K
Resolution 1.70 Å R-free 0.188
2F6W Protein tyrosine phosphatase 1B with sulfamic acid inhibitors Deposited 2005-11-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：Catalytic domain, residues 1-298
Not recorded MG MAGNESIUM ION × 1 CL CHLORIDE ION × 5 UN3 (2-METHYL-5-PHENYL-2H-PYRAZOL-3-YL)-SULFAMIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8；298 K；18% PEG4000, 200 mM MgCl2, 100 mM TRIS-HCl, pH 8.0, VAPOR DIFFUSION, temperature 298K
Resolution 2.20 Å R-free 0.231
2F6Y Protein tyrosine phosphatase 1B with sulfamic acid inhibitors Deposited 2005-11-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：Catalytic domain, residues 1-298
Not recorded MG MAGNESIUM ION × 1 CL CHLORIDE ION × 5 ENT 3(R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8；298 K；18% PEG4000, 200 mM MgCl2, 100 mM TRIS-HCl, pH 8.0, VAPOR DIFFUSION, temperature 298K
Resolution 2.15 Å R-free 0.203
2F6Z Protein tyrosine phosphatase 1B with sulfamic acid inhibitors Deposited 2005-11-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：Catalytic domain, residues 1-298
Not recorded MG MAGNESIUM ION × 1 CL CHLORIDE ION × 4 UN5 {3(S)-METHYLCARBAMOYL-2-[3-(3-SULFOAMINO-PHENYL)-PROPIONYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-7-YL}-SULFAMIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8；298 K；18% PEG4000, 200 mM MgCl2, 100 mM TRIS-HCl, pH 8.0, VAPOR DIFFUSION, temperature 298K
Resolution 1.70 Å R-free 0.177
2F70 Protein tyrosine phosphatase 1B with sulfamic acid inhibitors Deposited 2005-11-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：Catalytic domain, residues 1-298
Not recorded MG MAGNESIUM ION × 1 CL CHLORIDE ION × 4 UN6 (3-{[3-(3-SULFOAMINO-PHENYL)-PROPIONYLAMINO]-METHYL}-PHENYL)-SULFAMIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8；298 K；18% PEG4000, 200 mM MgCl2, 100 mM TRIS-HCl, pH 8.0, VAPOR DIFFUSION, temperature 298K
Resolution 2.12 Å R-free 0.197
2F71 Protein tyrosine phosphatase 1B with sulfamic acid inhibitors Deposited 2005-11-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：Catalytic domain, residues 1-298
Not recorded MG MAGNESIUM ION × 1 CL CHLORIDE ION × 4 UN7 3-[3-(3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4,-DIHYDRO-1H-ISOQUINOLIN-2-YL)-3-OXO-PROPYL]-BENZOIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8；298 K；18% PEG4000, 200 mM MgCl2, 100 mM TRIS-HCl, pH 8.0, VAPOR DIFFUSION, temperature 298K
Resolution 1.55 Å R-free 0.172
2FJM The structure of phosphotyrosine phosphatase 1B in complex with compound 2 Deposited 2006-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：CATALYTIC DOMAIN (residues 1-298)
Mutation：L119V CL CHLORIDE ION × 1 073 (4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOXYCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO)METHYLPHOSPHONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；284 K；PEG 3350, MGCL2, HEPES, pH 7.00, VAPOR DIFFUSION, SITTING DROP, temperature 284K
Resolution 2.10 Å R-free 0.217
2FJM The structure of phosphotyrosine phosphatase 1B in complex with compound 2 Deposited 2006-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–298（298 aa） Fragment：CATALYTIC DOMAIN (residues 1-298)
Mutation：L119V CL CHLORIDE ION × 1 073 (4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOXYCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO)METHYLPHOSPHONIC ACID × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；284 K；PEG 3350, MGCL2, HEPES, pH 7.00, VAPOR DIFFUSION, SITTING DROP, temperature 284K
Resolution 2.10 Å R-free 0.217
2FJN The structure of phosphotyrosine phosphatase 1B in complex with compound 2 Deposited 2006-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：CATALYTIC DOMAIN (residues 1-298)
Not recorded CL CHLORIDE ION × 1 073 (4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOXYCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO)METHYLPHOSPHONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；PEG 3350, MGCL2, HEPES, pH 7.00, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.20 Å R-free 0.244
2FJN The structure of phosphotyrosine phosphatase 1B in complex with compound 2 Deposited 2006-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–298（298 aa） Fragment：CATALYTIC DOMAIN (residues 1-298)
Not recorded CL CHLORIDE ION × 1 073 (4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOXYCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO)METHYLPHOSPHONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；PEG 3350, MGCL2, HEPES, pH 7.00, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.20 Å R-free 0.244
2H4G Crystal structure of PTP1B with monocyclic thiophene inhibitor Deposited 2006-05-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–299（299 aa） Fragment：Catalytic domain of PTP1B
Not recorded 694 4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)THIOPHENE-2-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；15% PEG 4000, 0.1M HEPES, 0.2M MgCl2, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.50 Å R-free 0.237
2H4K Crystal structure of PTP1B with a monocyclic thiophene inhibitor Deposited 2006-05-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–299（299 aa） Fragment：catalytic domain of PTP1b
Not recorded 509 4-BROMO-3-(CARBOXYMETHOXY)-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；15% PEG 4000, 0.1M Hepes, 0.2M MgCl2, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.30 Å R-free 0.260
2HB1 Crystal Structure of PTP1B with Monocyclic Thiophene Inhibitor Deposited 2006-06-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–299（299 aa） Fragment：catalytic domain of PTP1b
Not recorded 512 4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；17% PEG 4000, 0.1M magnesium chloride, 50mM Hepes, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.00 Å R-free 0.243
2HNP CRYSTAL STRUCTURE OF HUMAN PROTEIN TYROSINE PHOSPHATASE 1B Deposited 1994-09-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.85 Å
2HNQ CRYSTAL STRUCTURE OF HUMAN PROTEIN TYROSINE PHOSPHATASE 1B Deposited 1994-09-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Not recorded WO4 TUNGSTATE(VI)ION × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.85 Å
2NT7 Crystal structure of PTP1B-inhibitor complex Deposited 2006-11-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–299（299 aa） Fragment：catalytic domain
Not recorded 902 {[5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-2-(2H-TETRAZOL-5-YL)-3-THIENYL]OXY}ACETIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；278 K；17% PEG 4000, 0.15M MgCl2, 0.1M HEPES, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 278K
Resolution 2.10 Å R-free 0.231
2NTA Crystal Structure of PTP1B-inhibitor Complex Deposited 2006-11-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–299（299 aa） Fragment：catalytic domain
Not recorded 521 5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；278 K；17% PEG 4000, 0.15M MgCl2, 0.1M Hepes, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 278K
Resolution 2.10 Å R-free 0.247
2QBP Crystal structure of ptp1b-inhibitor complex Deposited 2007-06-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–299（299 aa） Fragment：Tyrosine-protein phosphatase domain, CATALYTIC DOMAIN
Not recorded 527 5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；17% PEG 4000, 0.15M MAGNESIUM CHLORIDE, 0.1M HEPES, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 278K, pH 7.00
Resolution 2.50 Å R-free 0.245
2QBQ Crystal structure of ptp1b-inhibitor complex Deposited 2007-06-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–299（299 aa） Fragment：Tyrosine-protein phosphatase domain, CATALYTIC DOMAIN
Not recorded 4B3 4-BROMO-3-(CARBOXYMETHOXY)-5-{3-[(3,3,5,5-TETRAMETHYLCYCLOHEXYL)AMINO]PHENYL}THIOPHENE-2-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；17% PEG 4000, 0.15M MGCL2, 0.1M HEPES, PH 7.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 278K, pH 7.00
Resolution 2.10 Å R-free 0.226
2QBR Crystal structure of ptp1b-inhibitor complex Deposited 2007-06-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–299（299 aa） Fragment：Tyrosine-protein phosphatase domain, CATALYTIC DOMAIN
Not recorded 910 5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；17% PEG 4000, 0.15M MGCL2, 0.1M HEPES, PH 7.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 278K, pH 7.00
Resolution 2.30 Å R-free 0.231
2QBS Crystal structure of ptp1b-inhibitor complex Deposited 2007-06-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–299（299 aa） Fragment：Tyrosine-protein phosphatase domain, CATALYTIC DOMAIN
Not recorded 024 4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL]THIOPHENE-2-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；17% PEG 4000, 0.15M MGCL2, 0.1M HEPES, PH 7.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 278K, pH 7.00
Resolution 2.10 Å R-free 0.229
2VEU Crystal structure of protein tyrosine phosphatase 1B in complex with an isothiazolidinone-containing inhibitor Deposited 2007-10-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：RESIDUES 1-321
Not recorded IZ1 N-[(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-(4-phenyl-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；100 MM TRIS PH 8.5, 17% PEG 20000, 100 MM MAGNESIUM
Resolution 2.40 Å R-free 0.292
2VEV CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B IN COMPLEX WITH AN ISOTHIAZOLIDINONE-CONTAINING INHIBITOR Deposited 2007-10-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：RESIDUES 1-321
Not recorded IZ2 N-[(1S)-1-(4-benzyl-1H-imidazol-2-yl)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}ethyl]-3-(trifluoromethyl)benzenesulfonamide × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；100 MM TRIS PH 8.5, 17% PEG 20, 000, 100 MM MAGNESIUM CHLORIDE
Resolution 1.80 Å R-free 0.233
2VEW CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B IN COMPLEX WITH AN ISOTHIAZOLIDINONE-CONTAINING INHIBITOR Deposited 2007-10-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：RESIDUES 1-321
Not recorded IZ3 3-fluoro-N-[(1S)-1-[4-[(2-fluorophenyl)methyl]imidazol-2-yl]-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]benzenesulfonamide × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；100 MM TRIS PH 8.5, 17% PEG 20, 000, 100 MM MAGNESIUM CHLORIDE
Resolution 2.00 Å R-free 0.239
2VEX CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B IN COMPLEX WITH AN ISOTHIAZOLIDINONE-CONTAINING INHIBITOR Deposited 2007-10-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：RESIDUES 1-321
Not recorded IZ4 N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[(4R)-4-(2-phenylethyl)-4,5-dihydro-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；100 MM TRIS PH 8.5, 17% PEG 20, 000, 100 MM MAGNESIUM CHLORIDE
Resolution 2.20 Å R-free 0.261
2VEY CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B IN COMPLEX WITH AN ISOTHIAZOLIDINONE-CONTAINING INHIBITOR Deposited 2007-10-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：RESIDUES 1-321
Not recorded IZ5 N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；100 MM TRIS PH 8.5, 17% PEG 20, 000, 100 MM MAGNESIUM CHLORIDE
Resolution 2.20 Å R-free 0.261
2ZMM Crystal structure of PTP1B-inhibitor complex Deposited 2008-04-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–299（299 aa） Fragment：catalytic domain, residues 1-299
Not recorded MG MAGNESIUM ION × 1 CL CHLORIDE ION × 6 35B 4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(methylcarbamoyl)amino]phenyl}thiophene-2-carboxylic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；278 K；17% PEG 4000, 0.15M MgCl2, 0.1M Hepes, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 278K
Resolution 2.10 Å R-free 0.213
2ZN7 CRYSTAL STRUCTURES OF PTP1B-Inhibitor Complexes Deposited 2008-04-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–299（299 aa） Fragment：catalytic domain, residues 1-299
Not recorded 410 4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(phenylcarbonyl)amino]phenyl}thiophene-2-carboxylic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；278 K；17% PEG 4000, 0.15M MgCl2, 0.1M Hepes, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 278K
Resolution 2.10 Å R-free 0.206
3A5J Crystal structure of protein-tyrosine phosphatase 1B Deposited 2009-08-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–321（320 aa） Fragment：UNP residues 2-321
Not recorded MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP
Resolution 1.70 Å R-free 0.229
3A5K Crystal structure of protein-tyrosine phosphatase 1B Deposited 2009-08-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–298（297 aa） Fragment：UNP residues 2-298
Mutation：C121W MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP
Resolution 1.85 Å R-free 0.233
3CWE PTP1B in complex with a phosphonic acid inhibitor Deposited 2008-04-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–283（283 aa） Fragment：Tyrosine-protein phosphatase domain
Not recorded MG MAGNESIUM ION × 3 825 [{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；284 K；PEG 3350, MGCL2, HEPES, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 284K
Resolution 1.60 Å R-free 0.193
3D9C Crystal Structure PTP1B complex with aryl Seleninic acid Deposited 2008-05-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：UNP residues 1-283
Not recorded ZYZ (4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.7；298 K；20% w/v PEG 3350, 200 mM Magnesium Acetate tetrahydrate, 100 mM HEPES, pH 7.7, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.30 Å R-free 0.274
3EAX Crystal structure PTP1B complex with small molecule compound LZP-6 Deposited 2008-08-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：UNP residues 1-321
Not recorded LZP 4,4'-piperazine-1,4-diylbis{1-[3-(benzyloxy)phenyl]-4-oxobutane-1,3-dione} × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.7；298 K；20% PG3350, 200 mM magnesium acetate tetrahydrate, 100 mM HEPES, pH 7.7, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.90 Å R-free 0.244
3EB1 Crystal structure PTP1B complex with small molecule inhibitor LZP-25 Deposited 2008-08-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：UNP residues 1-321
Not recorded LZQ 4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.7；298 K；20% PEG3350, 200 mM magnesium acetate tetrahydrate, 100 mM HEPES, pH 7.7, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.40 Å R-free 0.253
3EU0 Crystal structure of the S-nitrosylated Cys215 of PTP1B Deposited 2008-10-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–282（282 aa） Fragment：C-termical PTP1B, UNP residues 1-282
Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；18% PEK4K, 0.1M HEPES (pH7.5), 0.2M magnesium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.70 Å R-free 0.246
3I7Z Protein Tyrosine Phosphatase 1B - Transition state analog for the first catalytic step Deposited 2009-07-09 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–321（321 aa） Fragment：Residues 1-321
Not recorded VO4 VANADATE ION × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；Drop: 2 uL of protein solution, 0.5 uL sucrose 30% (w/v) and 3 uL of precipitant solution (0.1 M HEPES pH 7.5, 0.2 M magnesium acetate and 15-17% polyethylene glycol 8000). Well: 500 uL of precipitant solution. The protein solution was prepared as follows: 0.36 uL of 100 mM of Na3VO4 and 10 uL of 50 mM of DADEYL peptide (at pH 8.5-9.0) were mixed and allowed to react for 1-1.5 hour; then, 50 uL of native PTP1B (12 mg/mL in 10 mM Tris pH 7.5, 25 mM NaCl, 0.2 mM EDTA and 3 mM DTT) was added and the solution used immediately for crystallization. VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.30 Å R-free 0.233
3I7Z Protein Tyrosine Phosphatase 1B - Transition state analog for the first catalytic step Deposited 2009-07-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：Residues 1-321
Not recorded VO4 VANADATE ION × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；Drop: 2 uL of protein solution, 0.5 uL sucrose 30% (w/v) and 3 uL of precipitant solution (0.1 M HEPES pH 7.5, 0.2 M magnesium acetate and 15-17% polyethylene glycol 8000). Well: 500 uL of precipitant solution. The protein solution was prepared as follows: 0.36 uL of 100 mM of Na3VO4 and 10 uL of 50 mM of DADEYL peptide (at pH 8.5-9.0) were mixed and allowed to react for 1-1.5 hour; then, 50 uL of native PTP1B (12 mg/mL in 10 mM Tris pH 7.5, 25 mM NaCl, 0.2 mM EDTA and 3 mM DTT) was added and the solution used immediately for crystallization. VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.30 Å R-free 0.233
3I80 Protein Tyrosine Phosphatase 1B - Transition state analog for the second catalytic step Deposited 2009-07-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：Residues 1-321
Not recorded VO4 VANADATE ION × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；Drop: 2 uL of protein solution, 0.5 uL sucrose 30% (w/v) and 3 uL of precipitant solution (0.1 M HEPES pH 7.5, 0.2 M magnesium acetate and 18-20% polyethylene glycol 8000). Well: 500 uL of precipitant solution. The protein solution was prepared as follows: 9 uL of 50 mM of Na3VO4 and 1 uL of 50 mM of DADEYL peptide (at pH 8.5-9.0) were mixed and allowed to react for 1-1.5 hour; then, 50 uL of native PTP1B (12 mg/mL in 10 mM Tris pH 7.5, 25 mM NaCl, 0.2 mM EDTA and 3 mM DTT) was added and the solution used immediately for crystallization. VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.25 Å R-free 0.235
3QKP Protein Tyrosine Phosphatase 1B - Apo W179F mutant with open WPD-loop Deposited 2011-02-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：Catalytic domain, residues 1-321
Mutation：W179F TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；2uL of protein solution (12 mg/mL PTP1B W179F in 10 mM Tris pH 7.5, 25 mM NaCl, 0.2 mM EDTA and 3 mM DTT), 0.5 uL sucrose 30 % (w/v) and 3 uL of precipitant solution (0.1 M Hepes pH 7.5, 0.2 M magnesium acetate and 15-20 % polyethylene glycol 8000). The well solution was 500 uL of precipitant solution., vapor diffusion, sitting drop, temperature 277K
Resolution 2.05 Å R-free 0.245
3QKQ Protein Tyrosine Phosphatase 1B - W179F mutant bound with vanadate Deposited 2011-02-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：Catalytic domain, residues 1-321
Mutation：W179F VO4 VANADATE ION × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；2uL of protein solution, 0.5 uL sucrose 30 % (w/v) and 3 uL of precipitant solution (0.1 M Hepes pH 7.5, 0.2 M magnesium acetate and 15-20 % polyethylene glycol 8000). The protein solution was prepared with 15 uL of 12 mg/mL PTP1B W179F in 10 mM Tris pH 7.5, 25 mM NaCl, 0.2 mM EDTA and 3 mM DTT, and 0.5 uL of 60 mM of sodium vanadate. The well solution was 500 uL of precipitant solution., vapor diffusion, sitting drop, temperature 277K
Resolution 2.20 Å R-free 0.254
3SME Structure of PTP1B inactivated by H2O2/bicarbonate Deposited 2011-06-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：PTP1B catalytic domain residues 1-298
Not recorded MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；11-18 % PEG3000, 0.1M HEPES pH 7.0-8.0, 0.2 M magnesium acetate, and 2 mM TCEP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.70 Å R-free 0.210
3ZMP Src-derived peptide inhibitor complex of PTP1B Deposited 2013-02-12 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–321（321 aa） Fragment：TYROSINE-PROTEIN PHOSPHATASE DOMAIN, RESIDUES 1-321
Mutation：YES No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions 0.2M MGCL2, 27.14W/V% PEG3350, 0.1M HEPES, PH=7.5
Resolution 2.62 Å R-free 0.271
3ZMP Src-derived peptide inhibitor complex of PTP1B Deposited 2013-02-12 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 1–321（321 aa） Fragment：TYROSINE-PROTEIN PHOSPHATASE DOMAIN, RESIDUES 1-321
Mutation：YES No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions 0.2M MGCL2, 27.14W/V% PEG3350, 0.1M HEPES, PH=7.5
Resolution 2.62 Å R-free 0.271
3ZMQ Src-derived mutant peptide inhibitor complex of PTP1B Deposited 2013-02-12 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–321（321 aa） Fragment：TYROSINE-PROTEIN PHOSPHATASE DOMAIN, RESIDUES 1-321
Mutation：YES No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions 0.2M MGCL2, 0.1M TRIS-HCL, PH=8.5 30% (W/V)POLYETHYLENE GLYCOL 4000
Resolution 3.30 Å R-free 0.304
3ZV2 Human protein-tyrosine phosphatase 1b C215A, S216A mutant Deposited 2011-07-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–320（320 aa） Fragment：RESIDUES 1-320
Mutation：C215A, S216A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；0.1 M HEPES (PH 7.5), 200 MM MAGNESIUM ACETATE, 12-16% PEG 8K
Resolution 2.80 Å R-free 0.268
4BJO Nitrate in the active site of PTP1b is a putative mimetic of the transition state Deposited 2013-04-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–321（320 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 2-321
Not recorded CL CHLORIDE ION × 2 MG MAGNESIUM ION × 2 NO3 NITRATE ION × 1 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.1；281 K；100 MM HEPES PH 8.1, 25.4% PEG 4000, 225 MM MGNO3 AT 281K.
Resolution 2.06 Å R-free 0.239
4BJO Nitrate in the active site of PTP1b is a putative mimetic of the transition state Deposited 2013-04-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–321（320 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 2-321
Not recorded CL CHLORIDE ION × 2 NO3 NITRATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.1；281 K；100 MM HEPES PH 8.1, 25.4% PEG 4000, 225 MM MGNO3 AT 281K.
Resolution 2.06 Å R-free 0.239
4I8N CRYSTAL STRUCTURE of PROTEIN TYROSINE PHOSPHATASE 1B IN COMPLEX WITH AN INHIBITOR [(4-{(2S)-2-(1,3-BENZOXAZOL-2-YL)-2-[(4-FLUOROPHENYL)SULFAMOYL]ETHYL}PHENYL)AMINO](OXO)ACETIC ACID Deposited 2012-12-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–320（320 aa）
Not recorded 1CG [(4-{(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl}phenyl)amino](oxo)acetic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1M HEPES PH 7.5, 19% PEG4000 and 10 % v/v 2-propanol, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.50 Å R-free 0.248
4QAH The second sphere residue T263 is important for function and activity of PTP1B through modulating WPD loop Deposited 2014-05-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–299（299 aa） Fragment：UNP residues 1-299
Mutation：T263K TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；18~24% (w/v) polyethylene glycol 4000, 100mM Hepes (pH 7.0), 200mM magnesium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.40 Å R-free 0.234
4QAP The second sphere residue T263 is important for function and activity of PTP1B through modulating WPD loop Deposited 2014-05-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–299（299 aa） Fragment：UNP residues 1-299
Mutation：T263N TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；8-24% (w/v) polyethylene glycol 4000, 100mM Hepes (pH 7.0), 200mM magnesium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.90 Å R-free 0.242
4QBE The second sphere residue T263 is important for function and activity of PTP1B through modulating WPD loop Deposited 2014-05-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：UNP residues 1-298
Mutation：T263S No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；18-24% (w/v) polyethylene glycol 4000, 100mM Hepes (pH 7.0), 200mM magnesium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.29 Å R-free 0.230
4QBW The second sphere residue T263 is important for function and activity of PTP1B through modulating WPD loop Deposited 2014-05-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–299（299 aa） Fragment：UNP residues 1-299
Not recorded TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；18-24% (w/v) polyethylene glycol 4000, 100mM Hepes (pH 7.0), 200mM magnesium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.91 Å R-free 0.238
4Y14 Structure of protein tyrosine phosphatase 1B complexed with inhibitor (PTP1B:CPT157633) Deposited 2015-02-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–301（300 aa）
Not recorded CL CHLORIDE ION × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 GOL GLYCEROL × 1 C0A 3-bromo-4-[difluoro(phosphono)methyl]-N-methyl-Nalpha-(methylsulfonyl)-L-phenylalaninamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；277 K；Tris, pH 7.4, 20% PEG8000, 0.2 M MgCl2
Resolution 1.90 Å R-free 0.206
4Y14 Structure of protein tyrosine phosphatase 1B complexed with inhibitor (PTP1B:CPT157633) Deposited 2015-02-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–301（300 aa）
Not recorded CL CHLORIDE ION × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 C0A 3-bromo-4-[difluoro(phosphono)methyl]-N-methyl-Nalpha-(methylsulfonyl)-L-phenylalaninamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；277 K；Tris, pH 7.4, 20% PEG8000, 0.2 M MgCl2
Resolution 1.90 Å R-free 0.206
4ZRT PTP1BC215S bound to Nephrin peptide substrate Deposited 2015-05-12 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–298（298 aa） Fragment：UNP residues 1-298
Mutation：C215S MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；14.4% PEG 8000, 0.1 M HEPES (pH 7.5), 0.2 M MgCl2
Resolution 1.74 Å R-free 0.207
5K9V Protein Tyrosine Phosphatase 1B (1-301), open state Deposited 2016-06-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–301（301 aa）
Not recorded CL CHLORIDE ION × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.8；277 K；0.1 M Tris, pH 7.8, 0.2 M MgCl2, 18% PEG8000
Resolution 1.90 Å R-free 0.206
5K9W Protein Tyrosine Phosphatase 1B (1-301) in complex with TCS401, closed state Deposited 2016-06-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–301（301 aa）
Not recorded TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 OTA 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID × 1 CL CHLORIDE ION × 5 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1 M Tris, pH 8.0, 0.2 M MgCl2, 20% PEG8000
Resolution 2.01 Å R-free 0.215
5KA0 Protein Tyrosine Phosphatase 1B Delta helix 7, open state Deposited 2016-06-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–284（284 aa）
Not recorded TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 GOL GLYCEROL × 3 CL CHLORIDE ION × 9 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.8；277 K；0.1 M HEPES, pH 7.8, 0.2 M MgCl2, 12% PEG8000
Resolution 1.99 Å R-free 0.211
5KA1 Protein Tyrosine Phosphatase 1B Delta helix 7 mutant in complex with TCS401, closed state Deposited 2016-06-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–284（284 aa）
Not recorded OTA 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID × 1 CL CHLORIDE ION × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 DMS DIMETHYL SULFOXIDE × 2 GOL GLYCEROL × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；277 K；0.1 M HEPES, pH 7.4, 0.2 M MgCl2, 18% PEG8000
Resolution 1.84 Å R-free 0.195
5KA2 Protein Tyrosine Phosphatase 1B YAYA (Y152A, Y153A) mutant, open state Deposited 2016-06-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–301（301 aa）
Mutation：Y152A, Y153A GOL GLYCEROL × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M Tris, pH 8.0, 0.2 M MgCl2, 24% PEG8000
Resolution 2.07 Å R-free 0.238
5KA3 Protein Tyrosine Phosphatase 1B YAYA (Y152A, Y153A) mutant in complex with TCS401, closed state Deposited 2016-06-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–301（301 aa）
Mutation：Y152A, Y153A OTA 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 CL CHLORIDE ION × 4 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.1 HEPES, pH 7.8, 0.2 M MgCl2, 20.5% PEG8000
Resolution 2.14 Å R-free 0.237
5KA3 Protein Tyrosine Phosphatase 1B YAYA (Y152A, Y153A) mutant in complex with TCS401, closed state Deposited 2016-06-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–301（301 aa）
Mutation：Y152A, Y153A OTA 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 CL CHLORIDE ION × 4 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.1 HEPES, pH 7.8, 0.2 M MgCl2, 20.5% PEG8000
Resolution 2.14 Å R-free 0.237
5KA4 Protein Tyrosine Phosphatase 1B T178A mutant, open state Deposited 2016-06-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–301（301 aa）
Mutation：T178A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1 M Tris, pH 8.0, 0.2 M MgCl2, 17% PEG8000
Resolution 2.19 Å R-free 0.242
5KA7 Protein Tyrosine Phosphatase 1B T178A mutant in complex with TCS401, closed state Deposited 2016-06-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–301（301 aa）
Mutation：T78A TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 GOL GLYCEROL × 1 OTA 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID × 1 CL CHLORIDE ION × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.6；277 K；0.1 M Tris, pH 7.6, 0.2 M MgCl2, 24% PEG8000
Resolution 2.06 Å R-free 0.214
5KA8 Protein Tyrosine Phosphatase 1B L192A mutant, open state Deposited 2016-06-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–301（301 aa）
Mutation：L192A CL CHLORIDE ION × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1 M HEPES, pH 8.0, 0.2 M MgCl2, 19% PEG8000
Resolution 1.97 Å R-free 0.232
5KA9 Protein Tyrosine Phosphatase 1B L192A mutant in complex with TCS401, open state Deposited 2016-06-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–301（301 aa）
Mutation：L192A GOL GLYCEROL × 1 CL CHLORIDE ION × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 OTA 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.8；277 K；0.1 M Tris, 0.2 M mgCl2, 18.5% PEG8000
Resolution 2.07 Å R-free 0.230
5KAA Protein Tyrosine Phosphatase 1B Delta helix 7, P185G mutant, open state Deposited 2016-06-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–284（284 aa）
Mutation：P185G CL CHLORIDE ION × 8 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1 M HEPES, pH 8.0, 0.2 M MgCl2, 19% PEG8000
Resolution 1.97 Å R-free 0.210
5KAB Protein Tyrosine Phosphatase 1B Delta helix 7, P185G mutant in complex with TCS401, open state Deposited 2016-06-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–284（284 aa）
Mutation：P185G CL CHLORIDE ION × 5 OTA 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1 M Tris, pH 8.0, 0.2 M MgCl2, 22% PEG8000
Resolution 1.97 Å R-free 0.209
5KAC Protein Tyrosine Phosphatase 1B P185G mutant, open state Deposited 2016-06-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–301（301 aa）
Mutation：P185G CL CHLORIDE ION × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M Tris, pH 7.4, 0.2 M MgCl2, 18% PEG8000
Resolution 1.90 Å R-free 0.211
5KAD Protein Tyrosine Phosphatase 1B N193A mutant in complex with TCS401, closed state Deposited 2016-06-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–301（301 aa）
Mutation：N193A OTA 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID × 1 CL CHLORIDE ION × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M Tris, pH 8.0, 0.2 M MgCl2, 17.5% PEG8000
Resolution 1.90 Å R-free 0.205
5KAD Protein Tyrosine Phosphatase 1B N193A mutant in complex with TCS401, closed state Deposited 2016-06-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–301（301 aa）
Mutation：N193A OTA 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID × 1 CL CHLORIDE ION × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M Tris, pH 8.0, 0.2 M MgCl2, 17.5% PEG8000
Resolution 1.90 Å R-free 0.205
5QDE PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000740a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V AWD ~{N}-(4-fluorophenyl)-4-methyl-piperazine-1-carboxamide × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.76 Å R-free 0.213
5QDF PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000295a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V AWG ~{N}2-(1~{H}-benzimidazol-2-yl)benzene-1,2-diamine × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.71 Å R-free 0.204
5QDG PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000294a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V AWS 8-[(dimethylamino)methyl]-4-methyl-7-oxidanyl-chromen-2-one × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.79 Å R-free 0.207
5QDH PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000004a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JFJ 1-(3-chlorophenyl)-N-methylmethanamine × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.68 Å R-free 0.257
5QDI PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000157a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JFM N-(2-phenylethyl)methanesulfonamide × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.62 Å R-free 0.218
5QDJ PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000211a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JFP N-(4-methyl-1,3-thiazol-2-yl)propanamide × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.76 Å R-free 0.208
5QDK PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000069a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JFS [4-(1H-benzimidazol-1-yl)phenyl]methanol × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.55 Å R-free 0.210
5QDL PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000072a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JFV methyl 2-(4-aminophenoxy)benzoate × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.83 Å R-free 0.212
5QDM PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000074a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 AW7 2-[4-(1~{H}-pyrazol-3-yl)phenoxy]pyrimidine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 2.65 Å R-free 0.245
5QDN PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000163a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JFY N-{4-[(2S)-butan-2-yl]phenyl}methanesulfonamide × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.82 Å R-free 0.213
5QDO PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOCR000171b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JG4 2-(thiophen-2-yl)-1H-imidazole × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.79 Å R-free 0.219
5QDP PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000207a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JGA N-ethyl-N'-(5-methyl-1,2-oxazol-3-yl)urea × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.74 Å R-free 0.212
5QDQ PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000847b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JGD N,N-dimethylpyridin-4-amine × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.57 Å R-free 0.230
5QDR PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000089a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V 6SU methyl 3-(methylsulfonylamino)benzoate × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.78 Å R-free 0.213
5QDS PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000108a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JGG N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.75 Å R-free 0.206
5QDT PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000475a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V GUY ~{N}-(1-propyl-1,2,3,4-tetrazol-5-yl)furan-2-carboxamide × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.82 Å R-free 0.216
5QDU PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000466a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V GV1 ~{N},~{N},5,6-tetramethylthieno[2,3-d]pyrimidin-4-amine × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.67 Å R-free 0.205
5QDV PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000574a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V GQP 1-[(4-fluorophenyl)methyl]benzimidazole × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.77 Å R-free 0.214
5QDW PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000465a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JGJ 2-methoxy-N-[(1R)-1-phenylethyl]acetamide × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 2.21 Å R-free 0.221
5QDX PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000484a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JGM {N}-[(2~{S})-1-diazanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]ethanamide × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 2.06 Å R-free 0.273
5QDY PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000599c Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V MPV 1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.83 Å R-free 0.227
5QDZ PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000435a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JGP (azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 2.14 Å R-free 0.225
5QE0 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000648a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JGS 3-[(1,2-oxazole-5-carbonyl)amino]benzoic acid × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.98 Å R-free 0.234
5QE1 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000645a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JGV (2,3-dihydro-1,2,3-benzothiadiazol-5-yl)(morpholin-4-yl)methanone × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.69 Å R-free 0.203
5QE2 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000398a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JGY 1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.79 Å R-free 0.221
5QE3 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000449a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JH1 1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.74 Å R-free 0.224
5QE4 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000514a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JH4 N-methylpyrimidin-2-amine × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.85 Å R-free 0.216
5QE5 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000632a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JH7 1-methyl-5-(phenylamino)-1,2-dihydro-3H-pyrazol-3-one × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.77 Å R-free 0.212
5QE6 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000608a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JHA 3-chloro-4-(4-methylpiperidin-1-yl)aniline × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.77 Å R-free 0.212
5QE7 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000601a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JHD 1-(3,4-dimethoxyphenyl)methanamine × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.71 Å R-free 0.233
5QE8 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000127a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JHJ N-(4-methoxyphenyl)-N'-pyridin-4-ylurea × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.81 Å R-free 0.214
5QE9 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000232a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JHP 4-chloro-N-cyclopentyl-1-methyl-1H-pyrazole-3-carboxamide × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.69 Å R-free 0.207
5QEA PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000733a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JHS N-[(4-phenyloxan-4-yl)methyl]acetamide × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.74 Å R-free 0.218
5QEB PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000639a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JHV 4-chloro-N~1~-(pyridin-4-yl)benzene-1,2-diamine × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.73 Å R-free 0.214
5QEC PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000270a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V 02S 4-(benzyloxy)benzoic acid × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.67 Å R-free 0.216
5QED PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000538a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V 7MU 4-chloranyl-~{N}-methyl-pyridine-2-carboxamide × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.75 Å R-free 0.207
5QEE PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000240a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JJ4 3-cyclopentyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.93 Å R-free 0.229
5QEF PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000134a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JJ7 1-{4-[(2-methoxyethyl)amino]piperidin-1-yl}ethan-1-one × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.60 Å R-free 0.212
5QEG PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000278a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V GRY ~{N}1-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.97 Å R-free 0.236
5QEH PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000323a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JJG 4-[2-(phenylsulfanyl)ethyl]morpholine × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.94 Å R-free 0.230
5QEI PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_PKTTA024495b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JJM 1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.74 Å R-free 0.216
5QEJ PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA001247b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JKP 2,6-dichloropyridine-4-carboxylic acid × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.92 Å R-free 0.242
5QEK PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOZE000092b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V ES7 1-methyl-1H-benzimidazol-2-amine × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.90 Å R-free 0.252
5QEL PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000675b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JKS 5-(pyrrolidin-1-yl)pyridine-2-carbonitrile × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.65 Å R-free 0.212
5QEM PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000217b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JLG 2-(thiophen-2-yl)-1,3-thiazole-4-carboxylic acid × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.75 Å R-free 0.216
5QEN PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000955b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JLD [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.77 Å R-free 0.209
5QEO PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000657b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JLA 4-(piperidin-1-yl)benzoic acid × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.72 Å R-free 0.217
5QEP PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000692b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JL7 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.77 Å R-free 0.216
5QEQ PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000245b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JL4 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxylic acid × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.97 Å R-free 0.222
5QER PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000847b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JL1 2-[(4-methylphenyl)sulfanyl]pyridine-3-carboxylic acid × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.73 Å R-free 0.234
5QES PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000141a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V 6RO ~{N}-(4-chlorophenyl)methanesulfonamide × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.75 Å R-free 0.204
5QET PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000017a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V DSJ 1-(4-amino-2-hydroxyphenyl)ethan-1-one × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.72 Å R-free 0.212
5QEU PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000149a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JKY N-[(4-chlorophenyl)methyl]methanesulfonamide × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.74 Å R-free 0.217
5QEV PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000603b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JKV 3-(4-chlorophenyl)-1H-pyrazol-5-amine × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.72 Å R-free 0.215
5QEW PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000470b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JMV (3-chlorophenoxy)acetic acid × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.83 Å R-free 0.231
5QEX PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000123a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JMM [4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.67 Å R-free 0.205
5QEY PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000708a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JMJ N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.77 Å R-free 0.208
5QEZ PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000713b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 2O8 4-[(trifluoromethyl)sulfanyl]benzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.65 Å R-free 0.219
5QF0 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000216b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JMG 5-phenylthiophene-2-carboxylic acid × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.71 Å R-free 0.212
5QF1 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000272b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JMD 4-(2-hydroxyethyl)benzonitrile × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.84 Å R-free 0.218
5QF2 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000187a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JMA 4-(5,6-dichloro-1H-benzimidazol-1-yl)butan-1-ol × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.77 Å R-free 0.210
5QF3 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000194a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JLY 4-(4-methoxyphenyl)-6,7-dihydrothieno[3,2-c]pyridine × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.56 Å R-free 0.216
5QF4 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000144a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JLV N-cyclohexyl-N'-methylthiourea × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.83 Å R-free 0.226
5QF5 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA001440b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JLM 3-methyl-1-benzofuran-2-carboxylic acid × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.73 Å R-free 0.202
5QF6 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000281b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JNY 6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.76 Å R-free 0.208
5QF7 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000951b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JNV 1-(3,4-dichlorophenyl)propan-2-one × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.75 Å R-free 0.211
5QF8 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000114a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JNP 7-hydroxy-2,2-dimethyl-2,3-dihydro-4H-1-benzopyran-4-one × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.99 Å R-free 0.235
5QF9 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000242a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JNM 1-(2,6-dihydroxy-3-propylphenyl)ethan-1-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.94 Å R-free 0.266
5QFA PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000752b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JNG [(4-chlorophenyl)sulfanyl]acetic acid × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.74 Å R-free 0.224
5QFB PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_PKOOA000283c Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JND 6-ethylthieno[2,3-d]pyrimidin-4(3H)-one × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.85 Å R-free 0.209
5QFC PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000140a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JNA N-[(thiophen-2-yl)methyl]benzenesulfonamide × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.84 Å R-free 0.213
5QFD PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000505a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JN1 (6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.69 Å R-free 0.233
5QFE PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000509a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JJP (2S,5S,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.56 Å R-free 0.212
5QFF PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000515a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JMY 1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.70 Å R-free 0.214
5QFG PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000523a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JOA (1R,4R,5R,6R)-4,6-dimethoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.65 Å R-free 0.223
5QFH PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000525a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JOD (5S,8R,8aS)-8-hydroxyhexahydro-3H-5,8-ethano[1,3]oxazolo[3,4-a]pyridin-3-one × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.59 Å R-free 0.215
5QFI PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000531a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JOG (1R,4R,5R,6S)-4,6-dihydroxy-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carboxamide × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.68 Å R-free 0.218
5QFJ PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000814b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JOJ 2-(4,5-dichloro-1H-imidazol-1-yl)ethanethioamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.95 Å R-free 0.231
5QFK PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000509a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JJP (2S,5S,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.59 Å R-free 0.213
5QFL PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000206a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JOM 5-{[4-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazole-2(3H)-thione × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.82 Å R-free 0.214
5QFM PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000269a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JOP N-[(1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl]-N'-[(2R)-2-hydroxypropyl]thiourea × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.83 Å R-free 0.228
5QFN PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000324a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JOV 3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.68 Å R-free 0.207
5QFO PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000644b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V 8H8 2-fluoro-4-hydroxybenzonitrile × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.85 Å R-free 0.219
5QFP PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000293a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JJY 3,4,6,7-tetrahydroacridine-1,8(2H,5H)-dione × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.77 Å R-free 0.229
5QFQ PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000491a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JK7 N-[(1S,2S,3S,4R)-3-hydroxy-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-2-yl]cyclobutanecarboxamide × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.62 Å R-free 0.215
5QFR PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000497a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JKA (1S,4R,5S,6R)-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane-4,6-diol × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.62 Å R-free 0.223
5QFS PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000293a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JJY 3,4,6,7-tetrahydroacridine-1,8(2H,5H)-dione × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.85 Å R-free 0.228
5QFT PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000683b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JOY 4-[(1H-pyrazol-1-yl)methyl]benzonitrile × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.96 Å R-free 0.237
5QFU PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000487a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JO7 (1R,4R,5R,6R)-4-methoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonan-6-ol × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.61 Å R-free 0.215
5QFV PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000491a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JK7 N-[(1S,2S,3S,4R)-3-hydroxy-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-2-yl]cyclobutanecarboxamide × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.64 Å R-free 0.228
5QFW PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000497a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JKA (1S,4R,5S,6R)-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane-4,6-diol × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.66 Å R-free 0.221
5QFX PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000953b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JO4 4-phenoxybenzoic acid × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.82 Å R-free 0.222
5QFY PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000396a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JO1 1-methyl-N-[(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.77 Å R-free 0.212
5QFZ PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000711a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V GW1 (4-chloranyl-2-methyl-pyrazol-3-yl)-piperidin-1-yl-methanone × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.72 Å R-free 0.216
5QG0 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000280c Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JP4 [2-(morpholin-4-yl)phenyl]methanol × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.75 Å R-free 0.209
5QG1 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000619a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JKG 4-({[(thiophen-2-yl)methyl]amino}methyl)phenol × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 2.21 Å R-free 0.230
5QG2 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000275a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V H5A 3,4,5-trimethoxybenzoic acid × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 2.12 Å R-free 0.251
5QG3 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000662a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JP7 (6aR,12aR)-3-methoxy-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.65 Å R-free 0.201
5QG4 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000666a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JPD methyl (1S,3S,4R)-4-hydroxy-3-[(1S)-1-hydroxypropyl]-2-azabicyclo[2.2.2]octane-2-carboxylate × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.79 Å R-free 0.224
5QG5 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000811b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V 0R0 2-hydroxybenzonitrile × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 2.07 Å R-free 0.226
5QG6 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA001176b Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JPG 1-(2-phenoxyphenyl)ethan-1-one × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.73 Å R-free 0.208
5QG7 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000611a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JKJ (1R,3R,4S)-3-(methoxymethyl)-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.81 Å R-free 0.225
5QG8 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000555a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JPV (2R,5R,6S)-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.63 Å R-free 0.205
5QG9 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000595a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JQ4 (1S,3S,4R)-3-[(1S)-1-hydroxypropyl]-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.67 Å R-free 0.227
5QGA PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000540a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JQ7 2-[(4R)-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetamide × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.65 Å R-free 0.215
5QGB PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000628a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JQA (4R,4aR,6R,8aR)-1-benzyloctahydro-2H-6,4-(epiminomethano)-3,1-benzoxazin-2-one × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.55 Å R-free 0.209
5QGC PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000650a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JQD (6aS,12aR)-3-methoxy-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.59 Å R-free 0.211
5QGD PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000611a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JKJ (1R,3R,4S)-3-(methoxymethyl)-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.66 Å R-free 0.232
5QGE PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000619a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V JKG 4-({[(thiophen-2-yl)methyl]amino}methyl)phenol × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.70 Å R-free 0.223
5QGF PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000539a Deposited 2018-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V F8D 1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.51 Å R-free 0.213
5T19 Structure of PTP1B complexed with N-(3'-(1,1-dioxido-4-oxo-1,2,5-thiadiazolidin-2-yl)-4'-methyl-[1,1'-biphenyl]-4-yl)acetamide Deposited 2016-08-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Not recorded MG MAGNESIUM ION × 1 73U 5-[4-methyl-4'-(methylamino)[1,1'-biphenyl]-3-yl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione × 1 CL CHLORIDE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；278 K；0.1 M MgCl2, 0.1M Bis-Tris pH 6.3-6.5, 23-27% PEG 3350
Resolution 2.10 Å R-free 0.192
6B8E Multiconformer model of apo WT PTP1B with glycerol at 180 K Deposited 2017-10-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Not recorded GOL GLYCEROL × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 16% PEG 8000, 2% ethanol, 10% glycerol
Resolution 1.82 Å R-free 0.200
6B8T Multiconformer model of apo WT PTP1B with glycerol at 240 K Deposited 2017-10-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V GOL GLYCEROL × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 16% PEG 8000, 2% ethanol, 10% glycerol
Resolution 1.85 Å R-free 0.212
6B8X Multiconformer model of apo WT PTP1B with glycerol at 278 K Deposited 2017-10-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V GOL GLYCEROL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 16% PEG 8000, 2% ethanol, 10% glycerol
Resolution 1.74 Å R-free 0.206
6B8Z Multiconformer model of WT PTP1B with BB3 at 273 K Deposited 2017-10-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V FRJ 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.80 Å R-free 0.199
6B90 Multiconformer model of apo WT PTP1B with glycerol at 100 K (ALTERNATIVE REFINEMENT OF PDB 1SUG showing conformational heterogeneity) Deposited 2017-10-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Not recorded GOL GLYCEROL × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；well solution: PEG 8000, magnesium acetate, Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.95 Å R-free 0.193
6B95 Multiconformer model of K197C PTP1B tethered to compound 2 at 100 K Deposited 2017-10-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V, K197C TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 D0P N-(2',4'-difluoro-4-hydroxy[1,1'-biphenyl]-3-yl)-2-sulfanylacetamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.2 M magnesium acetate tetrahydrate, 20% PEG 3350
Resolution 1.95 Å R-free 0.231
6BAI Multiconformer model of apo K197C PTP1B at 100 K Deposited 2017-10-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V, K197C TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 10-26% PEG 8000, 2% ethanol
Resolution 1.95 Å R-free 0.257
6CWU Protein Tyrosine Phosphatase 1B F135Y mutant Deposited 2018-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Mutation：F135Y MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；100 mM HEPES, 200 mM magnesium acetate, and 14% polyethylene glycol 8000, pH 7.5
Resolution 2.08 Å R-free 0.291
6CWV Protein Tyrosine Phosphatase 1B A122S mutant Deposited 2018-03-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Mutation：A122S MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；100 mM HEPES, 200 mM magnesium acetate, and 14% polyethylene glycol 8000, pH 7.5
Resolution 1.98 Å R-free 0.246
6NTP PTP1B Domain of PTP1B-LOV2 Chimera Deposited 2019-01-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：residues 2-282
Not recorded MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；100 mM HEPES, 200 mM magnesium acetate, and 14% polyethylene glycol 8000, pH 7.5
Resolution 1.89 Å R-free 0.212
6NTP PTP1B Domain of PTP1B-LOV2 Chimera Deposited 2019-01-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa） Fragment：residues 2-282
Not recorded MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；100 mM HEPES, 200 mM magnesium acetate, and 14% polyethylene glycol 8000, pH 7.5
Resolution 1.89 Å R-free 0.212
6OL4 Protein Tyrosine Phosphatase 1B (1-301), F182A mutant, apo state Deposited 2019-04-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–297（296 aa） Fragment：residues 2-297
Mutation：F182A Non-standard monomer：Yes (specific site not provided by mmCIF) GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；0.1M Hepes, 0.2 M magnesium acetate and 15-20% polyethylene glycol 8000
Resolution 2.15 Å R-free 0.257
6OLQ Protein Tyrosine Phosphatase 1B (1-301), P188A mutant, apo state Deposited 2019-04-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–298（297 aa） Fragment：residues 2-298
Mutation：P188A ACT ACETATE ION × 1 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；0.1M Hepes, 0.2 M magnesium acetate and 15-20% polyethylene glycol 8000
Resolution 2.10 Å R-free 0.234
6OLV Protein Tyrosine Phosphatase 1B (1-301), P185A mutant, apo state Deposited 2019-04-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–297（296 aa）
Mutation：P185A GOL GLYCEROL × 3 ACT ACETATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；0.1M Hepes, 0.2 M magnesium acetate and 15-20% polyethylene glycol 8000
Resolution 2.10 Å
6OMY Protein Tyrosine Phosphatase 1B (1-301), P180A mutant, apo state Deposited 2019-04-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–298（297 aa） Fragment：P180A
Not recorded GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；0.1M Hepes, 0.2 M magnesium acetate and 15-20% polyethylene glycol 8000
Resolution 2.10 Å R-free 0.205
6PFW Protein Tyrosine Phosphatase 1B (1-301), T177A mutant, apo state Deposited 2019-06-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–298（297 aa）
Mutation：T177A GOL GLYCEROL × 2 ACT ACETATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；0.1M Hepes, 0.2 M magnesium acetate and 15-20% polyethylene glycol 8000
Resolution 2.34 Å R-free 0.247
6PG0 Protein Tyrosine Phosphatase 1B (1-301), P188A mutant, vanadate bound state Deposited 2019-06-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–298（297 aa）
Mutation：P188A VO4 VANADATE ION × 2 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；0.1M Hepes, 0.2 M magnesium acetate and 15-20% polyethylene glycol 8000
Resolution 2.10 Å R-free 0.225
6PGT Protein Tyrosine Phosphatase 1B (1-301), T177A mutant, vanadate bound state Deposited 2019-06-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–299（298 aa）
Mutation：T177A VO4 VANADATE ION × 1 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；0.1M Hepes, 0.2 M magnesium acetate and 15-20% polyethylene glycol 8000
Resolution 2.20 Å R-free 0.230
6PHA Protein Tyrosine Phosphatase 1B (1-301), F182A mutant, vanadate bound state Deposited 2019-06-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–298（297 aa）
Mutation：F182A VO4 VANADATE ION × 1 GOL GLYCEROL × 5 ACT ACETATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；0.1M Hepes, 0.2 M magnesium acetate and 15-20% polyethylene glycol 8000
Resolution 2.30 Å R-free 0.277
6PHS Protein Tyrosine Phosphatase 1B (1-301), P185A mutant, vanadate bound state Deposited 2019-06-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–298（297 aa）
Mutation：P185A VO4 VANADATE ION × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；0.1M Hepes, 0.2 M magnesium acetate and 15-20% polyethylene glycol 8000
Resolution 2.13 Å R-free 0.241
6PM8 Protein Tyrosine Phosphatase 1B (1-301), P180A mutant, vanadate bound state Deposited 2019-07-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–298（297 aa）
Mutation：P180A VO4 VANADATE ION × 1 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；0.1M Hepes, 0.2 M magnesium acetate and 15-20% polyethylene glycol 8000
Resolution 2.06 Å R-free 0.220
6W30 Protein Tyrosine Phosphatase 1B Bound to Amorphadiene Deposited 2020-03-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Not recorded GOL GLYCEROL × 1 SJA Amorphadiene × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；140 g/L PEG8000, 100 mM HEPES, 200 mM magnesium acetate, pH 7.5
Resolution 2.10 Å R-free 0.239
6XE8 Crystal Structure of the PTP1B YopH WPD loop Chimera 3 apo form Deposited 2020-06-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Not recorded BEN BENZAMIDINE × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277.15 K；tris hydrochloride pH 8.5, magnesium acetate tetrahydrate, PEG 8000 and benzamidine
Resolution 1.95 Å R-free 0.185
6XEA Crystal Structure of the PTP1B YopH WPD loop Chimera 3 bound to vanadate Deposited 2020-06-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Not recorded VO4 VANADATE ION × 1 BEN BENZAMIDINE × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.2；277.15 K；tris hydrochloride pH 8.2, magnesium acetate tetrahydrate, PEG 8000 and benzamidine
Resolution 1.55 Å R-free 0.199
6XED Crystal Structure of the PTP1B YopH WPD loop Chimera 3 bound to tungstate Deposited 2020-06-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Not recorded WO4 TUNGSTATE(VI)ION × 1 BEN BENZAMIDINE × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 MG MAGNESIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.8；295 K；tris hydrochloride pH 7.8, magnesium acetate tetrahydrate, PEG 8000 and benzamidine
Resolution 1.79 Å R-free 0.179
6XEE Crystal Structure of the PTP1B YopH WPD loop Chimera 4 apo form Deposited 2020-06-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Not recorded BEN BENZAMIDINE × 2 PEG DI(HYDROXYETHYL)ETHER × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.8；295 K；tris hydrochloride pH 7.8, magnesium acetate tetrahydrate, PEG 8000 and benzamidine
Resolution 2.50 Å R-free 0.215
6XEF Crystal structure of the PTP1B YopH WPD loop Chimera 4 bound to vanadate Deposited 2020-06-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Not recorded TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 MG MAGNESIUM ION × 2 VO4 VANADATE ION × 1 BEN BENZAMIDINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.8；277.15 K；tris hydrochloride pH 7.8, magnesium acetate tetrahydrate, PEG 8000 and benzamidine
Resolution 2.05 Å R-free 0.203
6XEG Crystal structure of the PTP1B YopH WPD loop Chimera 4 bound to tungstate Deposited 2020-06-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Not recorded TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 BEN BENZAMIDINE × 1 MG MAGNESIUM ION × 1 WO4 TUNGSTATE(VI)ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.8；295 K；tris hydrochloride pH 7.8, magnesium acetate tetrahydrate, PEG 8000 and benzamidine
Resolution 2.55 Å R-free 0.207
7FQM PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000619a Deposited 2022-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JKG 4-({[(thiophen-2-yl)methyl]amino}methyl)phenol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 1.94 Å R-free 0.197
7FQN PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000497a Deposited 2022-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JKA (1S,4R,5S,6R)-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane-4,6-diol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 2.04 Å R-free 0.210
7FQO PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000523a Deposited 2022-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 WUW (1R,4R,5R,6S)-2-(methanesulfonyl)-4,6-dimethoxy-2-azabicyclo[3.3.1]nonane × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 1.93 Å R-free 0.200
7FQP PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000505a Deposited 2022-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JN1 (6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 1.88 Å R-free 0.207
7FQQ PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000611a Deposited 2022-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JKJ (1R,3R,4S)-3-(methoxymethyl)-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 1.88 Å R-free 0.204
7FQR PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000666a Deposited 2022-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JPD methyl (1S,3S,4R)-4-hydroxy-3-[(1S)-1-hydroxypropyl]-2-azabicyclo[2.2.2]octane-2-carboxylate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 1.90 Å R-free 0.206
7FQS PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000555a Deposited 2022-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JPV (2R,5R,6S)-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 2.12 Å R-free 0.221
7FQT PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000293a Deposited 2022-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JJY 3,4,6,7-tetrahydroacridine-1,8(2H,5H)-dione × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 2.54 Å R-free 0.237
7FQU PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMSOA000470b Deposited 2022-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JMV (3-chlorophenoxy)acetic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 1.86 Å R-free 0.223
7FQV PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with XST00000847b Deposited 2022-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JGD N,N-dimethylpyridin-4-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 2.04 Å R-free 0.223
7FQW PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOCR000171b Deposited 2022-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JG4 2-(thiophen-2-yl)-1H-imidazole × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 2.17 Å R-free 0.233
7FQX PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000601a Deposited 2022-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JHD 1-(3,4-dimethoxyphenyl)methanamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 2.46 Å R-free 0.214
7FQY PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000278a Deposited 2022-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 GRY ~{N}1-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 2.13 Å R-free 0.210
7FQZ PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000203a Deposited 2022-10-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 WV0 5-fluoro-1,3-dihydro-2H-indol-2-one × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 2.09 Å R-free 0.208
7FRE PanDDA analysis group deposition -- Crystal structure of PTP1B after initial refinement with no ligand modeled Deposited 2022-10-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 1.85 Å R-free 0.190
7FRF PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000089a Deposited 2022-10-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 6SU methyl 3-(methylsulfonylamino)benzoate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 2.15 Å R-free 0.219
7FRG PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z31222641 Deposited 2022-10-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 GV1 ~{N},~{N},5,6-tetramethylthieno[2,3-d]pyrimidin-4-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 1.84 Å R-free 0.198
7FRH PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434762 Deposited 2022-10-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JGD N,N-dimethylpyridin-4-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 1.84 Å R-free 0.194
7FRI PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z321318226 Deposited 2022-10-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JHJ N-(4-methoxyphenyl)-N'-pyridin-4-ylurea × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 1.86 Å R-free 0.195
7FRJ PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434770 Deposited 2022-10-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JFJ 1-(3-chlorophenyl)-N-methylmethanamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 1.80 Å R-free 0.197
7FRK PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z30820160 Deposited 2022-10-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JFP N-(4-methyl-1,3-thiazol-2-yl)propanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 1.80 Å R-free 0.189
7FRL PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434917 Deposited 2022-10-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JHD 1-(3,4-dimethoxyphenyl)methanamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 1.79 Å R-free 0.192
7FRM PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z509756472 Deposited 2022-10-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JGG N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 1.91 Å R-free 0.192
7FRN PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z915492990 Deposited 2022-10-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JO1 1-methyl-N-[(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 1.85 Å R-free 0.199
7FRO PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z744754722 Deposited 2022-10-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JG4 2-(thiophen-2-yl)-1H-imidazole × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 1.93 Å R-free 0.188
7FRP PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with XST00000245b Deposited 2022-10-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JL4 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxylic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 1.77 Å R-free 0.203
7FRQ PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with XST00000217b Deposited 2022-10-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JLG 2-(thiophen-2-yl)-1,3-thiazole-4-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 2.01 Å R-free 0.217
7FRR PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434906 Deposited 2022-10-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 O1J (benzyloxy)acetic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 1.83 Å R-free 0.214
7FRS PanDDA analysis group deposition of ground-state model of PTP1B Deposited 2022-10-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 1.83 Å R-free 0.190
7FRT PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster 1 Deposited 2022-10-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 1.86 Å R-free 0.190
7FRU PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster 2 Deposited 2022-10-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Resolution 1.98 Å R-free 0.213
7GS7 PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000621a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 RU4 4-(1,2,3-thiadiazol-4-yl)phenyl ethylcarbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.66 Å R-free 0.223
7GS8 PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000466a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V GV1 ~{N},~{N},5,6-tetramethylthieno[2,3-d]pyrimidin-4-amine × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.67 Å R-free 0.209
7GS9 PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000631a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 LV7 ~{N}-[2-(aminocarbamoyl)phenyl]ethanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.96 Å R-free 0.263
7GSA PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000260a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1AA6 ethyl (3-chlorophenyl)carbamate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.72 Å R-free 0.228
7GSB PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000438a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1AA7 1-(4-benzylpiperidin-1-yl)-2-methylpropan-1-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.72 Å R-free 0.225
7GSC PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000729a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 WLJ (azepan-1-yl)(2,6-difluorophenyl)methanone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.69 Å R-free 0.228
7GSD PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000605a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 GVY 4-(5-amino-1,3,4-thiadiazol-2-yl)phenol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.80 Å R-free 0.231
7GSE PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000383a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 T1J 2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.89 Å R-free 0.235
7GSF PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000421a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 B0Y 5-ethyl-~{N}-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.78 Å R-free 0.228
7GSG PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000316a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 RZG methyl 4-sulfamoylbenzoate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.90 Å R-free 0.230
7GSH PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000530a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 WLY 2-(4-methylphenyl)-N-{[(2S)-oxolan-2-yl]methyl}acetamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.88 Å R-free 0.237
7GSI PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with XST00000046b Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 LWV 2-morpholin-4-ylaniline × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.71 Å R-free 0.227
7GSJ PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000543a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 B0G (phenylmethyl) 4-oxidanylpiperidine-1-carboxylate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.77 Å R-free 0.231
7GSK PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000279a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 UXG 1-(diphenylmethyl)azetidin-3-ol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.84 Å R-free 0.236
7GSL PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMSOA000274b Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1AA8 2-(methylsulfanyl)pyridine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.77 Å R-free 0.226
7GSM PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with XST00000437b Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABB (5P)-5-(furan-2-yl)thiophene-2-carboxylic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 2.03 Å R-free 0.254
7GSN PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with XST00000519b Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 R7T 4-[(thiophen-2-yl)methyl]benzoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.87 Å R-free 0.229
7GSO PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000029a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABA [2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]methanol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.72 Å R-free 0.230
7GSQ PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000149a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JKY N-[(4-chlorophenyl)methyl]methanesulfonamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.73 Å R-free 0.217
7GSR PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with XST00000055b Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1AA9 2-(piperidin-1-yl)benzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.69 Å R-free 0.225
7GST PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000056a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABC 1-(methanesulfonyl)-1,2,3,4-tetrahydroquinoline × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.64 Å R-free 0.227
7GSU PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000382a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 I8M 2-[(morpholin-4-yl)methyl]phenol × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.65 Å R-free 0.220
7GSV PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMSOA000830b Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABD 4-(ethylamino)benzoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.92 Å R-free 0.220
7GSW PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with XST00000422b Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABE (3M)-3-(furan-2-yl)benzoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.79 Å R-free 0.224
7GSX PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMSOA001440b Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JLM 3-methyl-1-benzofuran-2-carboxylic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.67 Å R-free 0.223
7GSY PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMSOA001175b Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABF 4-[(pyridin-2-yl)oxy]benzonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.97 Å R-free 0.275
7GSZ PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMSOA000686b Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 WFI 1-[4-methyl-2-(pyridin-4-yl)-1,3-thiazol-5-yl]methanamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.91 Å R-free 0.241
7GT0 PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000275a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABG N-benzyl-N'-methyl-N-[(pyridin-3-yl)methyl]thiourea × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.76 Å R-free 0.225
7GT1 PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000209a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABH (2S)-2-(2-chloro-6-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.91 Å R-free 0.223
7GT2 PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with XST00000752b Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JNG [(4-chlorophenyl)sulfanyl]acetic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.90 Å R-free 0.239
7GT3 PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000527a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABI ethyl (3R,3aS,8bS)-1-acetyl-5-methyl-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrole-3-carboxylate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.59 Å R-free 0.230
7GT4 PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000528a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABJ (4R)-4-hydroxy-2-(2-hydroxyethyl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.75 Å R-free 0.241
7GT5 PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000529a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABK methyl [(3R,4S)-3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetate × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.61 Å R-free 0.233
7GT6 PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000530a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ACK (3aS,8aS)-6-benzoyloctahydropyrrolo[3,4-d]azepin-1(2H)-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.66 Å R-free 0.228
7GT7 PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMSOA001181b Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABL {2-[(oxan-4-yl)oxy]phenyl}methanol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.84 Å R-free 0.231
7GT8 PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMSOA001439b Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 8K2 5-chloranylthiophene-2-sulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.91 Å R-free 0.242
7GT9 PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMSOA000463b Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABR (3R)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-carbonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.90 Å R-free 0.243
7GTA PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000065a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABQ (5S)-N-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 2.06 Å R-free 0.239
7GTB PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMSOA000899b Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 4ZV 1H-indole-5-carboxylic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.86 Å R-free 0.240
7GTC PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with XST00001145b Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 LVD 1-phenylmethoxyurea × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.92 Å R-free 0.230
7GTD PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000110a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABP N-[2-(4-chlorophenyl)ethyl]hydrazinecarbothioamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.91 Å R-free 0.230
7GTE PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with XST00000646b Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABO (5S)-5-(trifluoromethyl)-1,4-diazepane × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.90 Å R-free 0.231
7GTF PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with XST00000754b Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 9EW 1,2-benzoxazol-3-ol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.97 Å R-free 0.259
7GTG PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000684a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABN (5R,7S,8R,8aS)-2-(cyclopropylmethyl)-8-phenyloctahydropyrrolo[1,2-a]pyrazine-7-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.69 Å R-free 0.233
7GTH PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000637a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABM (6aR,8R,12R,12aS)-2-methyl-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.66 Å R-free 0.235
7GTI PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000571a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABY 1-{(1S,4R,5S,6R)-6-hydroxy-4-[(pyridin-2-yl)oxy]-2-azabicyclo[3.3.1]nonan-2-yl}ethan-1-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.66 Å R-free 0.234
7GTJ PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with XST00000280c Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 JP4 [2-(morpholin-4-yl)phenyl]methanol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.83 Å R-free 0.233
7GTK PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000552a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABX (4R)-2-(2-hydroxyethyl)-4-methoxy-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.76 Å R-free 0.233
7GTL PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000554a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABW benzyl (3aS,8aS)-1-oxooctahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.83 Å R-free 0.245
7GTM PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000543a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABV (4S)-4-hydroxy-2-(propan-2-yl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.72 Å R-free 0.229
7GTN PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000625a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABU 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.66 Å R-free 0.229
7GTO PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000602a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABT (6aR,8R,12R,12aS)-5-methyl-5,6a,7,10,11,12a-hexahydro-6H,9H-pyrazolo[1',2':1,2]pyrazolo[4,3-c]quinolin-9-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.65 Å R-free 0.231
7GTP PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000688a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 W1D (4-acetylphenoxy)acetic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 2.47 Å R-free 0.252
7GTQ PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000311a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 S7S ~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)butanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 2.09 Å R-free 0.239
7GTR PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000587a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 TAH 2-(benzyloxy)benzohydrazide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.78 Å R-free 0.231
7GTS PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000604a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 WZY N-(4-methoxyphenyl)glycinamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.80 Å R-free 0.236
7GTT PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000148a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1ABS N-(3,4-dihydroquinoline-1(2H)-carbothioyl)propanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.93 Å R-free 0.237
7GTU PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000297a Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 8YM 2-[(2-acetylphenyl)sulfanyl]benzoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 2.08 Å R-free 0.224
7GTV PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with XST00000765c Deposited 2024-01-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 UJQ 9~{H}-xanthene-9-carboxylic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.72 Å R-free 0.236
7GTW PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster1 Deposited 2024-01-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.51 Å R-free 0.206
7GTX PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster2 Deposited 2024-01-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.51 Å R-free 0.222
7GTY PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster3 Deposited 2024-01-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.54 Å R-free 0.221
7GTZ PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster5 Deposited 2024-01-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.60 Å R-free 0.241
7GU0 PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster6 Deposited 2024-01-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.66 Å R-free 0.212
7GU1 PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster7 Deposited 2024-01-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.59 Å R-free 0.217
7GU2 PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster8 Deposited 2024-01-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.80 Å R-free 0.243
7GU3 PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster9 Deposited 2024-01-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.74 Å R-free 0.229
7GU4 PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster11 Deposited 2024-01-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.59 Å R-free 0.224
7GU5 PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster12 Deposited 2024-01-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.52 Å R-free 0.227
7GU6 PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster14 Deposited 2024-01-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.56 Å R-free 0.218
7GU7 PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster15 Deposited 2024-01-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.70 Å R-free 0.216
7GU8 PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster16 Deposited 2024-01-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.59 Å R-free 0.223
7GU9 PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster17 Deposited 2024-01-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.53 Å R-free 0.216
7GUA PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster18 Deposited 2024-01-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.63 Å R-free 0.227
7GUB PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster19 Deposited 2024-01-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.94 Å R-free 0.303
7GUC PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster20 Deposited 2024-01-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S/C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
Resolution 1.78 Å R-free 0.224
7KEN Protein Tyrosine Phosphatase 1B, D289A mutant, apo state Deposited 2020-10-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–323（322 aa）
Mutation：D289A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；100 mM HEPES, 200 mM magnesium acetate, 14% PEG8000
Resolution 1.80 Å R-free 0.244
7KEY Protein Tyrosine Phosphatase 1B, Apo Deposited 2020-10-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–283（282 aa）
Not recorded ACT ACETATE ION × 3 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.7；293 K；12% PEG 3350, 100 mM magnesium acetate, 3% ethanol
Resolution 1.77 Å R-free 0.206
7KLX Protein Tyrosine Phosphatase 1B with inhibitor Deposited 2020-11-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–283（282 aa）
Not recorded WOV 2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-hydroxybenzoic acid × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.7；293 K；12% PEG 3350, 100 mM magnesium acetate, 3% ethanol
Resolution 1.84 Å R-free 0.205
7L0C Ligand-free PTP1B T177G Deposited 2020-12-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Mutation：T177G No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；0.1 M tris hydrochloride pH 7.5-8.5, 0.2 M magnesium acetate tetrahydrate, and 20-25 % PEG 8000
Resolution 1.80 Å R-free 0.175
7L0H Vanadate-bound PTP1B T177G Deposited 2020-12-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Mutation：T177G VO4 VANADATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；0.1 M tris hydrochloride pH 7.5-8.5, 0.2 M magnesium acetate tetrahydrate, and 20-25 % PEG 8000
Resolution 2.10 Å R-free 0.208
7LFO Protein Tyrosine Phosphatase 1B Deposited 2021-01-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Not recorded MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；140 g/L PEG8000, 100 mM HEPES, 200 mM magnesium acetate, pH 7.5
Resolution 1.94 Å R-free 0.243
7MKZ PTP1B F225Y mutant, open state Deposited 2021-04-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–301（301 aa）
Mutation：F225Y GOL GLYCEROL × 3 CL CHLORIDE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M TRIS, PH 7.4, 0.2 M MGCL2, 16% PEG8000
Resolution 1.40 Å R-free 0.173
7MM1 PTP1B in complex with TCS401 by Native S-SAD at Room Temperature Deposited 2021-04-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S, C92V OTA 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；100mM HEPES (pH 6.8 - 7.6), 250mM magnesium acetate, 11-15% PEG8000 (w/v), 10% glycerol (v/v), 6% ethanol (v/v), 0.1% BME (v/v). TCS401 was co-crystallized using a >5-fold molar excess.
Resolution 1.85 Å R-free 0.139
7MN7 PTP1B F225Y in complex with TCS401 Deposited 2021-04-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–301（301 aa）
Not recorded TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 GOL GLYCEROL × 4 CL CHLORIDE ION × 3 OTA 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M Tris pH 7.4. 0.2 M Magnesium Chloride, 19.5% peg8000
Resolution 1.95 Å R-free 0.190
7MN9 PTP1B 1-284 F225Y-R199N Deposited 2021-04-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–284（284 aa）
Mutation：F225Y, R199N GOL GLYCEROL × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M MgCl2, .1 M Tris pH 7.6, 18.5% PEG
Resolution 1.24 Å R-free 0.180
7MNA PTP1B 1-284 F225Y-R199N in complex with TCS401 Deposited 2021-04-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–284（284 aa）
Not recorded OTA 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M Tris pH 7.4, 0.2 M MgCl2, 16% PEG
Resolution 1.47 Å R-free 0.194
7MNB PTP1B F225Y-R199N-L195R in complex with TCS401 Deposited 2021-04-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–301（301 aa）
Mutation：F225Y, R199N, L195R OTA 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M Tris pH 7.4, 0.2 M Magnesium Chloride, 16.5% peg8000
Resolution 2.20 Å R-free 0.199
7MNC PTP1B L204A Deposited 2021-04-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–301（301 aa）
Mutation：L204A CL CHLORIDE ION × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M MgCl2, 0.1 M Tris pH 8, 16% PEG 8000
Resolution 1.85 Å R-free 0.204
7MND PTP1B L204A in complex with TCS401 Deposited 2021-04-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–301（301 aa）
Not recorded TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 OTA 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID × 1 CL CHLORIDE ION × 5 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M MgCl2, 0.1 M Tris pH 7.8, 20% PEG 8000
Resolution 2.29 Å R-free 0.203
7MNE PTP1B P206G mutation, open state Deposited 2021-04-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–301（301 aa）
Mutation：P206G CL CHLORIDE ION × 4 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M MgCl2, 0.1 M Tris pH 7.8, 17% PEG
Resolution 1.60 Å R-free 0.176
7MNF PTP1B P206G in complex with TCS401 Deposited 2021-04-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–301（301 aa）
Mutation：P206G OTA 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID × 1 CL CHLORIDE ION × 4 GOL GLYCEROL × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M MgCl2, 0.1 M Tris pH 7.8, 19.5% PEG
Resolution 1.70 Å R-free 0.202
7MOU PTP1B F225Y-R199N-L195R Deposited 2021-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–284（284 aa）
Mutation：F225Y, R199N, L195R CL CHLORIDE ION × 3 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M MgCl2, .1 M Tris pH 7.8, 16.5% PEG
Resolution 1.48 Å R-free 0.180
7MOV PTP1B 1-301 F225Y-R199N mutations Deposited 2021-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–301（301 aa）
Mutation：F225Y, R199N GOL GLYCEROL × 3 CL CHLORIDE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M Tris pH 7.4, 0.2 M Magnesium Chloride, 21.5% PEG 8000
Resolution 1.65 Å R-free 0.193
7MOV PTP1B 1-301 F225Y-R199N mutations Deposited 2021-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–301（301 aa）
Mutation：F225Y, R199N GOL GLYCEROL × 7 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M Tris pH 7.4, 0.2 M Magnesium Chloride, 21.5% PEG 8000
Resolution 1.65 Å R-free 0.193
7MOW PTP1B F225I in complex with TCS401 Deposited 2021-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–301（301 aa）
Mutation：F225I OTA 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CL CHLORIDE ION × 5 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M MgCl2, 0.1 M Tris pH 8, 17.5% PEG 8000
Resolution 1.80 Å R-free 0.176
7RIN Apo PTP1B by Native S-SAD at Room Temperature Deposited 2021-07-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Mutation：C32S,C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；100mM HEPES (pH 6.8 - 7.6), 250mM magnesium acetate, 11-15% PEG8000 (w/v), 10% glycerol (v/v), 6% ethanol (v/v), 0.1% BME (v/v).
Resolution 1.85 Å R-free 0.154
7S4F Protein Tyrosine Phosphatase 1B - F182Q mutant bound with Hepes Deposited 2021-09-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa）
Not recorded EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1 GOL GLYCEROL × 2 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；2uL of protein solution (12 mg/mL PTP1B F182Q in 10 mM Tris pH 7.5, 25 mM NaCl, 0.2 mM EDTA and 3 mM DTT), 0.5 uL sucrose 30% (w/v) and 3 uL of precipitant solution (0.1 M Hepes pH 7.5, 0.2 M magnesium acetate and 15-20% polyethylene glycol 8000). The well solution was 500 uL of precipitant solution.
Resolution 1.65 Å R-free 0.203
8DU7 Room-temperature serial synchrotron crystallography (SSX) structure of apo PTP1B Deposited 2022-07-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–284（284 aa）
Mutation：C32S, C92V TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；277.15 K；0.1 M MgCl2, 0.1 M HEPES pH 7.0, 12-14.5% PEG 4000
Resolution 2.40 Å R-free 0.237
8EXI Crystal structure of apo PTP1B D181A/Q262A phosphatase domain Deposited 2022-10-25 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–297（297 aa）
Mutation：D181A/Q262A MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；281.15 K；12% PEG 8K, 0.15 M Magnesium Acetate, 0.1 M MES (pH 6.5)
Resolution 1.60 Å R-free 0.214
8EXJ Crystal structure of PTP1B D181A/Q262A phosphatase domain in complex with a JAK1 activation loop phosphopeptide Deposited 2022-10-25 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–299（299 aa）
Mutation：D181A/Q262A PO4 PHOSPHATE ION × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；281.15 K；12% Peg 4K, 0.1 M Calcium acetate, 0.05 M MES (pH 6.5)
Resolution 2.30 Å R-free 0.238
8EXM Crystal structure of PTP1B D181A/Q262A phosphatase domain with a JAK3 activation loop phosphopeptide Deposited 2022-10-25 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–299（299 aa）
Mutation：D181A/Q262A PO4 PHOSPHATE ION × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；281.15 K；12% Peg 4K, 0.15 M Calcium acetate, 0.05 M MES (pH 6.5)
Resolution 2.35 Å R-free 0.247
8EXN Crystal structure of PTP1B D181A/Q262A phosphatase domain with TYK2 activation loop phosphopeptide Deposited 2022-10-25 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–299（299 aa）
Mutation：D181A/Q262A PO4 PHOSPHATE ION × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；281.15 K；0.2 M Calcium Acetate, 12.5% PEG 4K, 0.05 M MES (pH 6.5)
Resolution 2.15 Å R-free 0.241
8EYA Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with a JAK2 activation loop phosphopeptide Deposited 2022-10-26 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–301（301 aa）
Mutation：D181A/Q262A/C215A TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 EDO 1,2-ETHANEDIOL × 1 CL CHLORIDE ION × 3 NA SODIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；281.15 K；25% w/v PEG 3350, 0.2 M NaCl, 0.1 M Tris Cl (pH 8.5)
Resolution 2.10 Å R-free 0.260
8EYA Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with a JAK2 activation loop phosphopeptide Deposited 2022-10-26 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 1–301（301 aa）
Mutation：D181A/Q262A/C215A EDO 1,2-ETHANEDIOL × 1 CL CHLORIDE ION × 1 NA SODIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；281.15 K；25% w/v PEG 3350, 0.2 M NaCl, 0.1 M Tris Cl (pH 8.5)
Resolution 2.10 Å R-free 0.260
8EYB Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with JAK2 activation loop phosphopeptide Deposited 2022-10-26 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 2–297（296 aa）
Mutation：D181A/Q262A/C215A TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；281 K；25% w/v PEG 3350, 0.2 M NaCl, 0.1 M Tris Cl (pH 8.5)
Resolution 2.35 Å R-free 0.243
8EYB Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with JAK2 activation loop phosphopeptide Deposited 2022-10-26 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 2–297（296 aa）
Mutation：D181A/Q262A/C215A TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；281 K；25% w/v PEG 3350, 0.2 M NaCl, 0.1 M Tris Cl (pH 8.5)
Resolution 2.35 Å R-free 0.243
8EYC Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with TYK2 activation loop phosphopeptide Deposited 2022-10-26 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–299（299 aa）
Mutation：D181A/Q262A/C215A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；281.15 K；14% PEG 8K, 0.20 M Magnesium Acetate, 0.1 M MES (pH 6.5)
Resolution 2.99 Å R-free 0.254
8F88 Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with monophosphorylated JAK2 activation loop phosphopeptide Deposited 2022-11-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–321（321 aa）
Mutation：D181A/Q262A/C215A TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；281 K；25% w/v PEG 3350, 0.2 M NaCl, 0.1 M Tris Cl (pH 8.5)
Resolution 3.10 Å R-free 0.291
8F88 Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with monophosphorylated JAK2 activation loop phosphopeptide Deposited 2022-11-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 1–321（321 aa）
Mutation：D181A/Q262A/C215A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；281 K；25% w/v PEG 3350, 0.2 M NaCl, 0.1 M Tris Cl (pH 8.5)
Resolution 3.10 Å R-free 0.291
8F88 Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with monophosphorylated JAK2 activation loop phosphopeptide Deposited 2022-11-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–321（321 aa）
Mutation：D181A/Q262A/C215A TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；281 K；25% w/v PEG 3350, 0.2 M NaCl, 0.1 M Tris Cl (pH 8.5)
Resolution 3.10 Å R-free 0.291
8G65 Wildtype PTP1b in complex with DES4799 Deposited 2023-02-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa）
Not recorded YW9 4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.2；278 K；Reservoir solution: 50 mM MES (pH 6.2), 14% PEG6000, 50 mM MgCl2; Protein solution: 10.3 mg/ml PTP-1B 1-298 in 25 mM Hepes pH 7.2, 150 mM NaCl, 1 mM EDTA, 2 mM DTT
Resolution 1.45 Å R-free 0.188
8G65 Wildtype PTP1b in complex with DES4799 Deposited 2023-02-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–298（298 aa）
Not recorded YW9 4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.2；278 K；Reservoir solution: 50 mM MES (pH 6.2), 14% PEG6000, 50 mM MgCl2; Protein solution: 10.3 mg/ml PTP-1B 1-298 in 25 mM Hepes pH 7.2, 150 mM NaCl, 1 mM EDTA, 2 mM DTT
Resolution 1.45 Å R-free 0.188
8G67 Wildtype PTP1b in complex with DES4884 Deposited 2023-02-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa）
Not recorded KB8 6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.2；278 K；Reservoir solution: 50 mM MES (pH 6.2), 14% PEG6000, 50 mM MgCl2; Protein solution: 10.3 mg/ml PTP-1B 1-298 in 25 mM Hepes pH 7.2, 150 mM NaCl, 1 mM EDTA, 2 mM DTT
Resolution 1.53 Å R-free 0.223
8G67 Wildtype PTP1b in complex with DES4884 Deposited 2023-02-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–298（298 aa）
Not recorded MG MAGNESIUM ION × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.2；278 K；Reservoir solution: 50 mM MES (pH 6.2), 14% PEG6000, 50 mM MgCl2; Protein solution: 10.3 mg/ml PTP-1B 1-298 in 25 mM Hepes pH 7.2, 150 mM NaCl, 1 mM EDTA, 2 mM DTT
Resolution 1.53 Å R-free 0.223
8G68 Wildtype PTP1b in complex with DES5742 Deposited 2023-02-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa）
Not recorded YXF 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.2；278 K；Reservoir solution: 50 mM MES (pH 6.2), 14% PEG6000, 50 mM MgCl2; Protein solution: 10.3 mg/ml PTP-1B 1-298 in 25 mM Hepes pH 7.2, 150 mM NaCl, 1 mM EDTA, 2 mM DTT
Resolution 1.82 Å R-free 0.254
8G68 Wildtype PTP1b in complex with DES5742 Deposited 2023-02-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–298（298 aa）
Not recorded YXF 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.2；278 K；Reservoir solution: 50 mM MES (pH 6.2), 14% PEG6000, 50 mM MgCl2; Protein solution: 10.3 mg/ml PTP-1B 1-298 in 25 mM Hepes pH 7.2, 150 mM NaCl, 1 mM EDTA, 2 mM DTT
Resolution 1.82 Å R-free 0.254
8G69 Wildtype PTP1b in complex with DES5743 Deposited 2023-02-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa）
Not recorded YXN 4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.2；278 K；Reservoir solution: 50 mM MES (pH 6.2), 14% PEG6000, 50 mM MgCl2; Protein solution: 10.3 mg/ml PTP-1B 1-298 in 25 mM Hepes pH 7.2, 150 mM NaCl, 1 mM EDTA, 2 mM DTT
Resolution 1.53 Å R-free 0.198
8G69 Wildtype PTP1b in complex with DES5743 Deposited 2023-02-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–298（298 aa）
Not recorded YXN 4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline × 1 MG MAGNESIUM ION × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.2；278 K；Reservoir solution: 50 mM MES (pH 6.2), 14% PEG6000, 50 mM MgCl2; Protein solution: 10.3 mg/ml PTP-1B 1-298 in 25 mM Hepes pH 7.2, 150 mM NaCl, 1 mM EDTA, 2 mM DTT
Resolution 1.53 Å R-free 0.198
8G6A Wildtype PTP1b in complex with DES6016 Deposited 2023-02-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa）
Not recorded ZD3 {(2S)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-2-yl}methanol × 1 ZD5 {(2R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-2-yl}methanol × 1 PGE TRIETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.2；278 K；Reservoir solution: 50 mM MES (pH 6.2), 14% PEG6000, 50 mM MgCl2, Protein solution: 10.3 mg/ml PTP-1B 1-298 in 25 mM Hepes pH 7.2, 150 mM NaCl, 1 mM EDTA, 2 mM DTT
Resolution 1.62 Å R-free 0.217
8G6A Wildtype PTP1b in complex with DES6016 Deposited 2023-02-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–298（298 aa）
Not recorded MG MAGNESIUM ION × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.2；278 K；Reservoir solution: 50 mM MES (pH 6.2), 14% PEG6000, 50 mM MgCl2, Protein solution: 10.3 mg/ml PTP-1B 1-298 in 25 mM Hepes pH 7.2, 150 mM NaCl, 1 mM EDTA, 2 mM DTT
Resolution 1.62 Å R-free 0.217
8SKL PTP1B in complex with 182 Deposited 2023-04-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Not recorded CL CHLORIDE ION × 2 NA SODIUM ION × 1 V2O 5-[1-fluoro-3-hydroxy-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione × 1 EDO 1,2-ETHANEDIOL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；278 K；0.2 M Ammonium Tartrate, 20% w/v PEG 3350
Resolution 1.55 Å R-free 0.194
8U1E Apo protein tyrosine phosphatase 1B (PTP1B) at high resolution (1.43 A) in space group P43212 with two distinctly ordered chains Deposited 2023-08-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–321（321 aa）
Chain B 1–321（321 aa）
Not recorded MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；277.15 K；0.1M MgCl2, 0.1 M Hepes pH 7.0, 15% w/v PEG 4000
Resolution 1.43 Å R-free 0.203
8XOY The Crystal Structure of PTP1B from Biortus. Deposited 2024-01-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Mutation：C215S MG MAGNESIUM ION × 1 CL CHLORIDE ION × 5 EDO 1,2-ETHANEDIOL × 5 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.2M MgCl2, 0.1M Bis-Tris pH6.5, 25% PEG 3350
Resolution 1.55 Å R-free 0.184
9C66 Structure of the Mena EVH1 domain bound to the polyproline segment of PTP1B Deposited 2024-06-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 304–313（10 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；292 K；2.0 M Ammonium sulfate and 0.1 M Bis-Tris
Resolution 1.40 Å R-free 0.196
9CYO Crystal structure of wild-type human PTP1B (PTPN1) at room temperature (298 K) Deposited 2024-08-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa） Fragment：catalytic domain
Non-standard monomer：Yes (specific site not provided by mmCIF) MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13.5% PEG 8000, 2% ethanol
Resolution 1.94 Å R-free 0.202
9CYP Crystal structure of I19V mutant human PTP1B (PTPN1) at room temperature (298 K) Deposited 2024-08-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Mutation：I19V Non-standard monomer：Yes (specific site not provided by mmCIF) MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13.5% PEG 8000, 2% ethanol
Resolution 1.99 Å R-free 0.214
9CYQ Crystal structure of Q78R mutant human PTP1B (PTPN1) at room temperature (298 K) Deposited 2024-08-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Mutation：Q78R Non-standard monomer：Yes (specific site not provided by mmCIF) MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13.5% PEG 8000, 2% ethanol
Resolution 2.30 Å R-free 0.207
9CYR Crystal structure of D245G mutant human PTP1B (PTPN1) at room temperature (298 K) Deposited 2024-08-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13.5% PEG 8000, 2% ethanol
Resolution 1.65 Å R-free 0.186
9LIC Crystal structure of apo form of protein tyrosine phosphatase 1B (PTP1B) Deposited 2025-01-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；296 K；0.01M HEPES pH 8.5, 30% (w/v) PEG 3350, 0.2M MgCl2
Resolution 1.90 Å R-free 0.208
9LIJ Crystal structure of oxidized form (C92-C121) of protein tyrosine phosphatase 1B (PTP1B) Deposited 2025-01-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–298（298 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；296 K；0.01M Hepes pH8.5, 30 % (w/v) PEG 3350, 0.2M magnesium chloride, 70mM lobarstin (M11A) compound
Resolution 2.30 Å R-free 0.249
9LOK The co-crystal structure of PTP1B complex with allosteric inhibitor Fumosorinone Deposited 2025-01-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–299（299 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.50 Å R-free 0.219
9LOK The co-crystal structure of PTP1B complex with allosteric inhibitor Fumosorinone Deposited 2025-01-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–299（299 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.50 Å R-free 0.219
9LP5 The crystal structure of human PTP1B Deposited 2025-01-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–299（299 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.41 Å R-free 0.213
9LP5 The crystal structure of human PTP1B Deposited 2025-01-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–299（299 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.41 Å R-free 0.213
9ZME Structure of PTP1b complexed with difluoromethylphosphonate inhibitor Compound 2 Deposited 2025-12-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Not recorded A1C3A {[3-bromo-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]di(fluoro)methyl}phosphonic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；13-17% PEG8000, 0.3 M magnesium acetate, 0.1 M HEPES, pH 7.5-7.6
Resolution 1.73 Å R-free 0.203
9ZMF Structure of PTP1b complexed with difluoromethylphosphonate inhibitor Compound 10 Deposited 2025-12-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Not recorded A1C3B [(3-bromo-5-carbamoyl-1-benzothiophen-2-yl)di(fluoro)methyl]phosphonic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；13-17% PEG8000, 0.3 M magnesium acetate, 0.1 M HEPES, pH 7.5-7.6
Resolution 2.51 Å R-free 0.246
9ZMG Structure of PTP1b complexed with difluoromethylphosphonate inhibitor Compound 15 Deposited 2025-12-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Not recorded A1C3C [(3-bromo-5-{[(pyridazin-3-yl)methyl]carbamoyl}-1-benzothiophen-2-yl)di(fluoro)methyl]phosphonic acid × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；13-17% PEG8000, 0.3 M magnesium acetate, 0.1 M HEPES, pH 7.5-7.6
Resolution 2.15 Å R-free 0.254
9ZMH Structure of PTP1b complexed with difluoromethylphosphonate inhibitor Compound 30 Deposited 2025-12-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–321（321 aa）
Not recorded A1C3D {[3-bromo-7-(3-hydroxy-3-methylbutoxy)-5-{[(pyridazin-3-yl)methyl]carbamoyl}-1-benzothiophen-2-yl]di(fluoro)methyl}phosphonic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；13-17% PEG8000, 0.3 M magnesium acetate, 0.1 M HEPES, pH 7.5-7.6
Resolution 1.94 Å R-free 0.236

440 other PDB entries and 469 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name PTN1_HUMAN
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 1–297； UniProt 3–299

Tyrosine-protein kinase JAK2 activation loop peptide

OrganismNot specified

UniProt O60674

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain B； UniProt 1000–1015 Fragment：residues 1000-1015 of JAK2 Tyrosine-protein phosphatase non-receptor type 1 × 1 （P18031） PO4 PHOSPHATE ION × 1 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；281.15 K；14% PEG 8K, 0.10 M Mg Acetate, 0.1 M MES (pH 6.5) Resolution 2.10 Å R-free 0.250

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB Difference from Current Entry 8EXK Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
10PJ JAK2 kinase (JH1 domain) in complex with povorcitinib Deposited 2026-01-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa） Fragment：JH1 domain
Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.59 Å R-free 0.231
10PJ JAK2 kinase (JH1 domain) in complex with povorcitinib Deposited 2026-01-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa） Fragment：JH1 domain
Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.59 Å R-free 0.231
2B7A The structural basis of Janus Kinase 2 inhibition by a potent and specific pan-Janus kinase inhibitor Deposited 2005-10-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa） Fragment：catalytic domain
Mutation：N1129Q Non-standard monomer：Yes (specific site not provided by mmCIF) IZA 2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLINE-7-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；28% PEG 8000, 0.2M ammonium acetate, 0.1M citrate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.00 Å R-free 0.249
2B7A The structural basis of Janus Kinase 2 inhibition by a potent and specific pan-Janus kinase inhibitor Deposited 2005-10-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa） Fragment：catalytic domain
Mutation：N1129Q Non-standard monomer：Yes (specific site not provided by mmCIF) IZA 2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLINE-7-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；28% PEG 8000, 0.2M ammonium acetate, 0.1M citrate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.00 Å R-free 0.249
2W1I Structure determination of Aurora Kinase in complex with inhibitor Deposited 2008-10-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 835–1132（298 aa） Fragment：KINASE DOMAIN, RESIDUES 835-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) L0I 4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.60 Å R-free 0.295
2W1I Structure determination of Aurora Kinase in complex with inhibitor Deposited 2008-10-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 835–1132（298 aa） Fragment：KINASE DOMAIN, RESIDUES 835-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.60 Å R-free 0.295
2XA4 Inhibitors of Jak2 Kinase domain Deposited 2010-03-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 835–1132（298 aa） Fragment：KINASE DOMAIN RESIDUES 835-1132
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) AZ5 5-CHLORO-N2-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHYL]-N4-(5-METHYL-1H-PYRAZOL-3-YL)PYRIMIDINE-2,4-DIAMINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；HANGING DROP 20 DEG C. 1.5UL PROTEIN PLUS 1UL WELL PROTEIN: 8.7MG/ML IN 20MM TRIS/HCL PH 8.5, 100MM NACL, 1MM DTT WELL: 28% W/V PEG3350, 200MM AMMONIUM ACETATE, 100MM SODIUM CITRATE PH 6.0
Resolution 2.04 Å R-free 0.245
2XA4 Inhibitors of Jak2 Kinase domain Deposited 2010-03-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 835–1132（298 aa） Fragment：KINASE DOMAIN RESIDUES 835-1132
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) AZ5 5-CHLORO-N2-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHYL]-N4-(5-METHYL-1H-PYRAZOL-3-YL)PYRIMIDINE-2,4-DIAMINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；HANGING DROP 20 DEG C. 1.5UL PROTEIN PLUS 1UL WELL PROTEIN: 8.7MG/ML IN 20MM TRIS/HCL PH 8.5, 100MM NACL, 1MM DTT WELL: 28% W/V PEG3350, 200MM AMMONIUM ACETATE, 100MM SODIUM CITRATE PH 6.0
Resolution 2.04 Å R-free 0.245
3E62 Fragment based discovery of JAK-2 inhibitors Deposited 2008-08-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 839–1131（293 aa） Fragment：CATALYTIC DOMAIN (UNP residues 839 to 1131)
Non-standard monomer：Yes (specific site not provided by mmCIF) 5B1 5-bromo-1H-indazol-3-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.7；292 K；28-32% PEG 4000, 100 mM SODIUM CITRATE pH 6.5-6.8, 200mM AMMONIUM ACETATE, pH 6.7, VAPOR DIFFUSION, temperature 292K
Resolution 1.92 Å R-free 0.218
3E63 Fragment based discovery of JAK-2 inhibitors Deposited 2008-08-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 839–1131（293 aa） Fragment：CATALYTIC DOMAIN (UNP residues 839 to 1131)
Non-standard monomer：Yes (specific site not provided by mmCIF) 5B2 5-phenyl-1H-indazol-3-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.7；292 K；28-32% PEG 4000, 100 mM SODIUM CITRATE pH 6.5-6.8, 200mM AMMONIUM ACETATE, pH 6.7, VAPOR DIFFUSION, temperature 292K
Resolution 1.90 Å R-free 0.263
3E64 Fragment based discovery of JAK-2 inhibitors Deposited 2008-08-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 839–1131（293 aa） Fragment：CATALYTIC DOMAIN (UNP residues 839 to 1131)
Non-standard monomer：Yes (specific site not provided by mmCIF) 5B3 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.7；292 K；28-32% PEG 4000, 100 mM SODIUM CITRATE pH 6.5-6.8, 200mM AMMONIUM ACETATE, pH 6.7, VAPOR DIFFUSION, temperature 292K
Resolution 1.80 Å R-free 0.220
3FUP Crystal structures of JAK1 and JAK2 inhibitor complexes Deposited 2009-01-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa） Fragment：catalytic domain
Mutation：N1129Q Non-standard monomer：Yes (specific site not provided by mmCIF) MI1 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；280 K；18% PEG 8000, 100 mM Cacodylate, pH 6.5/6.7, 100 mM magnesium acetate, 100 mM KCl , VAPOR DIFFUSION, HANGING DROP, temperature 280K
Resolution 2.40 Å R-free 0.250
3FUP Crystal structures of JAK1 and JAK2 inhibitor complexes Deposited 2009-01-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa） Fragment：catalytic domain
Mutation：N1129Q Non-standard monomer：Yes (specific site not provided by mmCIF) MI1 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；280 K；18% PEG 8000, 100 mM Cacodylate, pH 6.5/6.7, 100 mM magnesium acetate, 100 mM KCl , VAPOR DIFFUSION, HANGING DROP, temperature 280K
Resolution 2.40 Å R-free 0.250
3IO7 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2 Deposited 2009-08-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 842–1132（291 aa） Fragment：Jak kinase domain(UNP residue 842-1132)
Non-standard monomer：Yes (specific site not provided by mmCIF) 1P5 (3S)-1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；298 K；2.1 - 1.5 D-L malic acid, pH no buffer added, VAPOR DIFFUSION, temperature 298K
Resolution 2.60 Å R-free 0.294
3IOK 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2 Deposited 2009-08-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 842–1132（291 aa） Fragment：jak2 kinase domain (UNP residues 842-1132)
Non-standard monomer：Yes (specific site not provided by mmCIF) 1P6 3-(6-{[(1S)-1-(4-fluorophenyl)ethyl]amino}pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；298 K；2.1 - 1.5 D-L malic acid, vapor diffusion, temperature 298K
Resolution 2.10 Å R-free 0.270
3JY9 Janus Kinase 2 Inhibitors Deposited 2009-09-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 842–1130（289 aa） Fragment：UNP residue 842-1130, Protein kinase 2 domain
Non-standard monomer：Yes (specific site not provided by mmCIF) JZH (3S)-3-(4-hydroxyphenyl)-1,5-dihydro-1,5,12-triazabenzo[4,5]cycloocta[1,2,3-cd]inden-4(3H)-one × 1 NA SODIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7；298 K；2.1 - 1.5 D-L malic acid, pH 7.0, VAPOR DIFFUSION, temperature 298K
Resolution 2.10 Å R-free 0.271
3KCK A Novel Chemotype of Kinase Inhibitors Deposited 2009-10-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 842–1132（291 aa） Fragment：jak2 kinase domain
Non-standard monomer：Yes (specific site not provided by mmCIF) 3KC 3-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phenol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7；298 K；2.1 - 1.5 D-L malic acid, pH 7, vapor diffusion, temperature 298K
Resolution 2.20 Å R-free 0.296
3KRR Crystal Structure of JAK2 complexed with a potent quinoxaline ATP site inhibitor Deposited 2009-11-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa） Fragment：kinase domain
Non-standard monomer：Yes (specific site not provided by mmCIF) DQX 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；1.2M NA CITRATE, 0.1M HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.80 Å R-free 0.206
3LPB Crystal structure of Jak2 complexed with a potent 2,8-diaryl-quinoxaline inhibitor Deposited 2010-02-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa） Fragment：Kinase domain
Non-standard monomer：Yes (specific site not provided by mmCIF) NVB N-methyl-4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]benzenesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.2；298 K；30% PEG4000, 0.1M AMMONIUM SULFATE, 0.1M NA CITRATE, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.00 Å R-free 0.207
3LPB Crystal structure of Jak2 complexed with a potent 2,8-diaryl-quinoxaline inhibitor Deposited 2010-02-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa） Fragment：Kinase domain
Non-standard monomer：Yes (specific site not provided by mmCIF) NVB N-methyl-4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]benzenesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.2；298 K；30% PEG4000, 0.1M AMMONIUM SULFATE, 0.1M NA CITRATE, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.00 Å R-free 0.207
3Q32 Structure of Janus kinase 2 with a pyrrolotriazine inhibitor Deposited 2010-12-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 839–1132（294 aa） Fragment：protein kinase 2 domain (UNP residues 839-1132)
Non-standard monomer：Yes (specific site not provided by mmCIF) J2I 2-(2,6-difluoro-4-methoxyphenyl)-1-(4-{4-[(3-methyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}piperazin-1-yl)ethanone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；35% PEG3350, 0.1 M sodium chloride, 0.1 M MES, pH 6.5
Resolution 2.50 Å R-free 0.210
3Q32 Structure of Janus kinase 2 with a pyrrolotriazine inhibitor Deposited 2010-12-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 839–1132（294 aa） Fragment：protein kinase 2 domain (UNP residues 839-1132)
Non-standard monomer：Yes (specific site not provided by mmCIF) J2I 2-(2,6-difluoro-4-methoxyphenyl)-1-(4-{4-[(3-methyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}piperazin-1-yl)ethanone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；35% PEG3350, 0.1 M sodium chloride, 0.1 M MES, pH 6.5
Resolution 2.50 Å R-free 0.210
3RVG Crystals structure of Jak2 with a 1-amino-5H-pyrido[4,3-b]indol-4-carboxamide inhibitor Deposited 2011-05-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 835–1132（298 aa） Fragment：UNP residues 835-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 17P 1-(cyclohexylamino)-7-(1-methyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5, 100mM Ammonium Sulfate, 33.5% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.50 Å R-free 0.300
3TJC Co-crystal structure of jak2 with thienopyridine 8 Deposited 2011-08-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 837–1132（296 aa） Fragment：UNP residues 837-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 0TP 4-amino-N-methyl-2-[4-(morpholin-4-yl)phenyl]thieno[3,2-c]pyridine-7-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；0.5 or 1.0 M LiCl, 22.5-35% PEG6000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.40 Å R-free 0.275
3TJC Co-crystal structure of jak2 with thienopyridine 8 Deposited 2011-08-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 837–1132（296 aa） Fragment：UNP residues 837-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 0TP 4-amino-N-methyl-2-[4-(morpholin-4-yl)phenyl]thieno[3,2-c]pyridine-7-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；0.5 or 1.0 M LiCl, 22.5-35% PEG6000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.40 Å R-free 0.275
3TJD co-crystal structure of Jak2 with thienopyridine 19 Deposited 2011-08-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 837–1132（296 aa） Fragment：UNP residues 837-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 6TP 4-amino-2-[4-(tert-butylsulfamoyl)phenyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；0.5M or 1.0 M LiCl, 22.5-35% PEG6000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.90 Å R-free 0.312
3TJD co-crystal structure of Jak2 with thienopyridine 19 Deposited 2011-08-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 837–1132（296 aa） Fragment：UNP residues 837-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 6TP 4-amino-2-[4-(tert-butylsulfamoyl)phenyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；0.5M or 1.0 M LiCl, 22.5-35% PEG6000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.90 Å R-free 0.312
3UGC Structural basis of Jak2 inhibition by the type II inhibtor NVP-BBT594 Deposited 2011-11-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa） Fragment：unp residues 840-1132
Mutation：Y1007F, Y1008F 046 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide × 1 MLI MALONATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；1.8M SODIUM MALONATE PH 6.0, 0.1M GLYCINE-PH 8.2, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
Resolution 1.34 Å R-free 0.189
3ZMM Inhibitors of Jak2 Kinase domain Deposited 2013-02-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 835–1132（298 aa） Fragment：KINASE DOMAIN, RESIDUES 835-1132
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) F9J 5-FLUORO-4-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHOXY]-N-(5-METHYL-1H-PYRAZOL-3-YL)-6-MORPHOLINO-PYRIMIDIN-2-AMINE × 1 ACE ACETYL GROUP × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.4；pH 7.4
Resolution 2.51 Å R-free 0.246
3ZMM Inhibitors of Jak2 Kinase domain Deposited 2013-02-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 835–1132（298 aa） Fragment：KINASE DOMAIN, RESIDUES 835-1132
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) F9J 5-FLUORO-4-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHOXY]-N-(5-METHYL-1H-PYRAZOL-3-YL)-6-MORPHOLINO-PYRIMIDIN-2-AMINE × 1 ACE ACETYL GROUP × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.4；pH 7.4
Resolution 2.51 Å R-free 0.246
4AQC Triazolopyridine-based Inhibitor of Janus Kinase 2 Deposited 2012-04-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 835–1132（298 aa） Fragment：KINASE DOMAIN, RESIDUES 835-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 88A 8-(4-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；32% PEG 3350, 0.2 M AMMONIUM SULFATE, 0.1 M BIS-TRIS, PH 6.8, HANGING DROP VAPOUR DIFFUSION
Resolution 1.90 Å R-free 0.217
4AQC Triazolopyridine-based Inhibitor of Janus Kinase 2 Deposited 2012-04-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 835–1132（298 aa） Fragment：KINASE DOMAIN, RESIDUES 835-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 88A 8-(4-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine × 1 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；32% PEG 3350, 0.2 M AMMONIUM SULFATE, 0.1 M BIS-TRIS, PH 6.8, HANGING DROP VAPOUR DIFFUSION
Resolution 1.90 Å R-free 0.217
4BBE Aminoalkylpyrimidine Inhibitor Complexes with JAK2 Deposited 2012-09-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 839–1132（294 aa） Fragment：PROTEIN TYROSINE KINASE DOMAIN, RESIDUES 839-1132
Mutation：YES 3O4 N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]ethanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；pH 7
Resolution 1.90 Å R-free 0.359
4BBE Aminoalkylpyrimidine Inhibitor Complexes with JAK2 Deposited 2012-09-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 839–1132（294 aa） Fragment：PROTEIN TYROSINE KINASE DOMAIN, RESIDUES 839-1132
Mutation：YES 3O4 N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]ethanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；pH 7
Resolution 1.90 Å R-free 0.359
4BBE Aminoalkylpyrimidine Inhibitor Complexes with JAK2 Deposited 2012-09-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 839–1132（294 aa） Fragment：PROTEIN TYROSINE KINASE DOMAIN, RESIDUES 839-1132
Mutation：YES 3O4 N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]ethanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；pH 7
Resolution 1.90 Å R-free 0.359
4BBE Aminoalkylpyrimidine Inhibitor Complexes with JAK2 Deposited 2012-09-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 839–1132（294 aa） Fragment：PROTEIN TYROSINE KINASE DOMAIN, RESIDUES 839-1132
Mutation：YES 3O4 N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]ethanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；pH 7
Resolution 1.90 Å R-free 0.359
4BBF Aminoalkylpyrimidine Inhibitor Complexes with JAK2 Deposited 2012-09-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 839–1132（294 aa） Fragment：PROTEIN TYROSINE KINASE DOMAIN, RESIDUES 839-1132
Mutation：YES O19 (2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；pH 7
Resolution 2.00 Å R-free 0.289
4BBF Aminoalkylpyrimidine Inhibitor Complexes with JAK2 Deposited 2012-09-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 839–1132（294 aa） Fragment：PROTEIN TYROSINE KINASE DOMAIN, RESIDUES 839-1132
Mutation：YES O19 (2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；pH 7
Resolution 2.00 Å R-free 0.289
4BBF Aminoalkylpyrimidine Inhibitor Complexes with JAK2 Deposited 2012-09-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 839–1132（294 aa） Fragment：PROTEIN TYROSINE KINASE DOMAIN, RESIDUES 839-1132
Mutation：YES O19 (2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；pH 7
Resolution 2.00 Å R-free 0.289
4BBF Aminoalkylpyrimidine Inhibitor Complexes with JAK2 Deposited 2012-09-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 839–1132（294 aa） Fragment：PROTEIN TYROSINE KINASE DOMAIN, RESIDUES 839-1132
Mutation：YES O19 (2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；pH 7
Resolution 2.00 Å R-free 0.289
4C61 Inhibitors of Jak2 Kinase domain Deposited 2013-09-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 835–1132（298 aa） Fragment：KINASE DOMAIN RESIDUES 835-1132
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) LMM N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-N4-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine × 1 ACT ACETATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；pH 7
Resolution 2.45 Å R-free 0.217
4C61 Inhibitors of Jak2 Kinase domain Deposited 2013-09-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 835–1132（298 aa） Fragment：KINASE DOMAIN RESIDUES 835-1132
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) LMM N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-N4-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine × 1 ACT ACETATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；pH 7
Resolution 2.45 Å R-free 0.217
4C62 Inhibitors of Jak2 Kinase domain Deposited 2013-09-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 835–1132（298 aa） Fragment：KINASE DOMAIN RESIDUES 835-1132
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) XWW N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-n4-(1-methylimidazol-4-yl)-6-morpholino-1,3,5-triazine-2,4-diamine × 1 ACT ACETATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；pH 7
Resolution 2.75 Å R-free 0.246
4C62 Inhibitors of Jak2 Kinase domain Deposited 2013-09-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 835–1132（298 aa） Fragment：KINASE DOMAIN RESIDUES 835-1132
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) XWW N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-n4-(1-methylimidazol-4-yl)-6-morpholino-1,3,5-triazine-2,4-diamine × 1 ACT ACETATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；pH 7
Resolution 2.75 Å R-free 0.246
4D0W Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors Deposited 2014-04-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 835–1132（298 aa） Fragment：KINASE DOMAIN, RESIDUES 835-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) GOL GLYCEROL × 1 VVQ 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7；293 K；1.5-2.2 M SODIUM MALONATE PH 7 VAPOUR DIFFUSION TECHNIQUE 293 K
Resolution 1.77 Å R-free 0.215
4D0X Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors Deposited 2014-04-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 835–1132（298 aa） Fragment：KINASE DOMAIN, RESIDUES 835-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 953 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7；293 K；1.5-2.2 M SODIUM MALONATE PH 7 VAPOUR DIFFUSION 293 K
Resolution 1.82 Å R-free 0.219
4D1S Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors Deposited 2014-05-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 835–1132（298 aa） Fragment：KINASE DOMAIN, RESIDUES 835-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) BJG 2-(5-chloro-2-methylphenyl)-1-methyl-5-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1H-pyrrole-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；1.5-2.2 M SODIUM MALONATE PH 7, VAPOUR DIFFUSION 293 K
Resolution 1.66 Å R-free 0.231
4E4M JAK2 kinase (JH1 domain) in complex with compound 30 Deposited 2012-03-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 833–1132（300 aa） Fragment：protein kinase domain JH1, UNP residues 833-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 0NH 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；300 K；ammonium acetate, sodium citrate, PEG 8000, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 2.25 Å R-free 0.250
4E4M JAK2 kinase (JH1 domain) in complex with compound 30 Deposited 2012-03-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 833–1132（300 aa） Fragment：protein kinase domain JH1, UNP residues 833-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 0NH 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；300 K；ammonium acetate, sodium citrate, PEG 8000, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 2.25 Å R-free 0.250
4E4M JAK2 kinase (JH1 domain) in complex with compound 30 Deposited 2012-03-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 833–1132（300 aa） Fragment：protein kinase domain JH1, UNP residues 833-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 0NH 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；300 K；ammonium acetate, sodium citrate, PEG 8000, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 2.25 Å R-free 0.250
4E4M JAK2 kinase (JH1 domain) in complex with compound 30 Deposited 2012-03-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain E 833–1132（300 aa） Fragment：protein kinase domain JH1, UNP residues 833-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 0NH 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；300 K；ammonium acetate, sodium citrate, PEG 8000, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 2.25 Å R-free 0.250
4E6D JAK2 kinase (JH1 domain) triple mutant in complex with compound 7 Deposited 2012-03-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 835–1132（298 aa） Fragment：kinase domain, UNP residues 835-1132
Mutation：Q853R, Y931F, D939E Non-standard monomer：Yes (specific site not provided by mmCIF) 0NU 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.025 M Bicine pH 8.5, 0.25 M NaCl, 20% glycerol, vapor diffusion, hanging drop, temperature 277K
Resolution 2.22 Å R-free 0.203
4E6D JAK2 kinase (JH1 domain) triple mutant in complex with compound 7 Deposited 2012-03-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 835–1132（298 aa） Fragment：kinase domain, UNP residues 835-1132
Mutation：Q853R, Y931F, D939E Non-standard monomer：Yes (specific site not provided by mmCIF) 0NU 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.025 M Bicine pH 8.5, 0.25 M NaCl, 20% glycerol, vapor diffusion, hanging drop, temperature 277K
Resolution 2.22 Å R-free 0.203
4E6Q JAK2 kinase (JH1 domain) triple mutant in complex with compound 12 Deposited 2012-03-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 835–1132（298 aa） Fragment：kinase domain, UNP residues 835-1132
Mutation：Q853R, Y931F, D939E Non-standard monomer：Yes (specific site not provided by mmCIF) 0NV 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.025 M Bicine pH 8.5, 0.25 M NaCl, 20% glycerol, vapor diffusion, hanging drop, temperature 277K
Resolution 1.95 Å R-free 0.234
4E6Q JAK2 kinase (JH1 domain) triple mutant in complex with compound 12 Deposited 2012-03-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 835–1132（298 aa） Fragment：kinase domain, UNP residues 835-1132
Mutation：Q853R, Y931F, D939E Non-standard monomer：Yes (specific site not provided by mmCIF) 0NV 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.025 M Bicine pH 8.5, 0.25 M NaCl, 20% glycerol, vapor diffusion, hanging drop, temperature 277K
Resolution 1.95 Å R-free 0.234
4F08 Discovery and Optimization of C-2 Methyl Imidazo-pyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2 Deposited 2012-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 833–1132（300 aa） Fragment：UNP residues 833-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 1RS 1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；0.2 M ammonium acetate, 0.1M sodium citrate pH6, 25% PEG 8000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.82 Å R-free 0.241
4F08 Discovery and Optimization of C-2 Methyl Imidazo-pyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2 Deposited 2012-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 833–1132（300 aa） Fragment：UNP residues 833-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 1RS 1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；0.2 M ammonium acetate, 0.1M sodium citrate pH6, 25% PEG 8000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.82 Å R-free 0.241
4F09 Discovery and Optimization of C-2 Methyl Imidazo-pyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2 Deposited 2012-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 833–1132（300 aa） Fragment：UNP residues 833-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) JAK 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6；277 K；0.2 M ammonium acetate, 0.1M sodium citrate pH6, 20 % PEG 8000, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.40 Å R-free 0.254
4FVP Crystal structure of the Jak2 pseudokinase domain (apo form) Deposited 2012-06-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa） Fragment：Jak2 pseudokinase domain, UNP residues 536-812
Mutation：W659A, W777A, F794H GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；100 mM Tris/HCl, PEG 4000, pH 8.0, vapor diffusion, hanging drop, temperature 277K
Resolution 2.01 Å R-free 0.212
4FVQ Crystal structure of the Jak2 pseudokinase domain (Mg-ATP-bound form) Deposited 2012-06-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa） Fragment：Jak2 pseudokinase domain, UNP residues 536-812
Mutation：W659A, W777A, F794H ATP ADENOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 ACT ACETATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；100 mM Tris/HCl, PEG 4000, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.75 Å R-free 0.199
4FVR Crystal structure of the Jak2 pseudokinase domain mutant V617F (Mg-ATP-bound form) Deposited 2012-06-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa） Fragment：Jak2 pseudokinase domain, UNP residues 536-812
Mutation：V617F, W777A, F794H ATP ADENOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；100 mM Tris/HCl, PEG 4000, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.00 Å R-free 0.229
4GFM JAK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE Deposited 2012-08-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 833–1132（300 aa） Fragment：JH1 domain, UNP residues 833-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 0X2 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；300 K；ammonium acetate, sodium citrate, PEG8000, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 2.30 Å R-free 0.242
4GMY JAK2 kinase (JH1 domain) in complex with 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}BENZAMIDE Deposited 2012-08-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 833–1132（300 aa） Fragment：JH1 domain, UNP residues 833-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 0X5 2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；300 K；0.1 M Na Citrate pH 6, 0.2 M NH4OAc, PEG 8K, vapor diffusion, hanging drop, temperature 300K
Resolution 2.40 Å R-free 0.233
4HGE JAK2 kinase (JH1 domain) in complex with compound 8 Deposited 2012-10-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 833–1132（300 aa） Fragment：JH1 domain, UNP residues 833-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 15V N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；300 K；ammonium sulfate, sodium citrate, PEG 8000, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 2.30 Å R-free 0.227
4HGE JAK2 kinase (JH1 domain) in complex with compound 8 Deposited 2012-10-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 833–1132（300 aa） Fragment：JH1 domain, UNP residues 833-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 15V N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；300 K；ammonium sulfate, sodium citrate, PEG 8000, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 2.30 Å R-free 0.227
4IVA JAK2 kinase (JH1 domain) in complex with the inhibitor TRANS-4-[(8AS)-2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(8AH)-YL]CYCLOHEXANECARBONITRILE Deposited 2013-01-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 833–1132（300 aa） Fragment：UNP residues 833-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 1J5 trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；300 K；AMMONIUM SULFATE, SODIUM CITRATE, PEG 8000, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 1.50 Å R-free 0.193
4JI9 JAK2 kinase (JH1 domain) in complex with TG101209 Deposited 2013-03-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 833–1132（300 aa） Fragment：JH1 domain, UNP residues 833-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 1M3 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；300 K；ammonium acetate, PEG8000, pH 6, VAPOR DIFFUSION, HANGING DROP, temperature 300K
Resolution 2.40 Å R-free 0.245
4JI9 JAK2 kinase (JH1 domain) in complex with TG101209 Deposited 2013-03-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 833–1132（300 aa） Fragment：JH1 domain, UNP residues 833-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 1M3 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；300 K；ammonium acetate, PEG8000, pH 6, VAPOR DIFFUSION, HANGING DROP, temperature 300K
Resolution 2.40 Å R-free 0.245
4JIA JAK2 kinase (JH1 domain) in complex with compound 9 Deposited 2013-03-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 833–1132（300 aa） Fragment：JH1 domain, UNP residues 833-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 1K3 5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；300 K；ammonium acetate, PEG 8000, pH 6, VAPOR DIFFUSION, HANGING DROP, temperature 300K
Resolution 1.85 Å R-free 0.202
4P7E Triazolopyridine compounds as selective JAK1 inhibitors: from hit identification to GLPG0634 Deposited 2014-03-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa） Fragment：Residues 840-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 2HB N-(5-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；20% PEG 6000, 100 mM MES pH6, 0.2M LiCl
Resolution 2.40 Å R-free 0.267
4P7E Triazolopyridine compounds as selective JAK1 inhibitors: from hit identification to GLPG0634 Deposited 2014-03-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa） Fragment：Residues 840-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 2HB N-(5-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；20% PEG 6000, 100 mM MES pH6, 0.2M LiCl
Resolution 2.40 Å R-free 0.267
4YTC Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Disease Deposited 2015-03-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 842–1132（291 aa） Fragment：UNP residues 842-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 4HW N~3~-phenyl-1-[6-(phenylamino)pyrimidin-4-yl]-1H-1,2,4-triazole-3,5-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.7-2.1M dl-malic acid, pH 7.0, 2mM DTT
Resolution 2.16 Å R-free 0.213
4YTF Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Diseases Deposited 2015-03-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 842–1132（291 aa） Fragment：UNP residues 842-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 4HZ N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.7-2.1 M DL-malic acid pH 7.0, 2mM DTT
Resolution 1.78 Å R-free 0.213
4YTH Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Diseases Deposited 2015-03-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 842–1132（291 aa） Fragment：UNP residues 842-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 467 N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)-D-alaninamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.7-2.1 DL -malic acid pH 7.0, 2mM DTT
Resolution 2.04 Å R-free 0.215
4YTI Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Disease Deposited 2015-03-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 842–1132（291 aa） Fragment：UNP residues 842-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) VJK (2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[2,2,2-tris(fluoranyl)ethyl]butanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.7-2.1 DL-malic acid pH 7.0, 2mM DTT
Resolution 2.52 Å R-free 0.217
4Z32 Crystal Structure of the FERM-SH2 Domains of Jak2 Deposited 2015-03-30 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 31–516（486 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M Na Citrate, 11-13% PEG 3350, 1.05% 1-butanol, 5 mM TCEP
Resolution 3.04 Å R-free 0.276
4Z32 Crystal Structure of the FERM-SH2 Domains of Jak2 Deposited 2015-03-30 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 31–516（486 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M Na Citrate, 11-13% PEG 3350, 1.05% 1-butanol, 5 mM TCEP
Resolution 3.04 Å R-free 0.276
4Z32 Crystal Structure of the FERM-SH2 Domains of Jak2 Deposited 2015-03-30 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 31–516（486 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M Na Citrate, 11-13% PEG 3350, 1.05% 1-butanol, 5 mM TCEP
Resolution 3.04 Å R-free 0.276
4Z32 Crystal Structure of the FERM-SH2 Domains of Jak2 Deposited 2015-03-30 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 31–516（486 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M Na Citrate, 11-13% PEG 3350, 1.05% 1-butanol, 5 mM TCEP
Resolution 3.04 Å R-free 0.276
4Z32 Crystal Structure of the FERM-SH2 Domains of Jak2 Deposited 2015-03-30 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain E 31–516（486 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M Na Citrate, 11-13% PEG 3350, 1.05% 1-butanol, 5 mM TCEP
Resolution 3.04 Å R-free 0.276
4Z32 Crystal Structure of the FERM-SH2 Domains of Jak2 Deposited 2015-03-30 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain F 31–516（486 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M Na Citrate, 11-13% PEG 3350, 1.05% 1-butanol, 5 mM TCEP
Resolution 3.04 Å R-free 0.276
4Z32 Crystal Structure of the FERM-SH2 Domains of Jak2 Deposited 2015-03-30 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 7 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain G 31–516（486 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M Na Citrate, 11-13% PEG 3350, 1.05% 1-butanol, 5 mM TCEP
Resolution 3.04 Å R-free 0.276
4Z32 Crystal Structure of the FERM-SH2 Domains of Jak2 Deposited 2015-03-30 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 8 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain H 31–516（486 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M Na Citrate, 11-13% PEG 3350, 1.05% 1-butanol, 5 mM TCEP
Resolution 3.04 Å R-free 0.276
4ZIM CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH A 9H-CARBAZOLE-1-CARBOXAMIDE INHIBITOR Deposited 2015-04-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 839–1132（294 aa） Fragment：CATALYTIC DOMAIN, UNP residues 839-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 4OK 3-(3,4-dichlorophenyl)-6-(morpholin-4-ylcarbonyl)-9H-carbazole-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；100mM MES buffer, 100mM NaCl, 28% (w/v) PEG3350, 2mM DTT and 200mM tri-sodium citrate
Resolution 2.65 Å R-free 0.274
4ZIM CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH A 9H-CARBAZOLE-1-CARBOXAMIDE INHIBITOR Deposited 2015-04-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 839–1132（294 aa） Fragment：CATALYTIC DOMAIN, UNP residues 839-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 4OK 3-(3,4-dichlorophenyl)-6-(morpholin-4-ylcarbonyl)-9H-carbazole-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；100mM MES buffer, 100mM NaCl, 28% (w/v) PEG3350, 2mM DTT and 200mM tri-sodium citrate
Resolution 2.65 Å R-free 0.274
5AEP Novel pyrrole carboxamide inhibitors of JAK2 as potential treatment of myeloproliferative disorders Deposited 2015-01-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 835–1132（298 aa） Fragment：KINASE DOMAIN, RESIDUES 835-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) QUP 1-(5-chloro-2-methylphenyl)-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yl)-1H-pyrrole-2-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；1.5-2.2 M SODIUM MALONATE PH 7, HANGING DROP AT 20 DEGREES CELSIUS
Resolution 1.95 Å R-free 0.213
5CF4 CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE Deposited 2015-07-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 839–1132（294 aa） Fragment：CATALYTIC DOMAIN, UNP RESIDUES 839-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 50Y N,N-dicyclopropyl-6-ethyl-4-[(3-methoxypropyl)amino]-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；100MM MES BUFFER, 100MM NACL, 28% (w/v) PEG3350, 2MM DTT AND 200MM TRI-SODIUM CITRATE
Resolution 2.38 Å R-free 0.253
5CF4 CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE Deposited 2015-07-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 839–1132（294 aa） Fragment：CATALYTIC DOMAIN, UNP RESIDUES 839-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 50Y N,N-dicyclopropyl-6-ethyl-4-[(3-methoxypropyl)amino]-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；100MM MES BUFFER, 100MM NACL, 28% (w/v) PEG3350, 2MM DTT AND 200MM TRI-SODIUM CITRATE
Resolution 2.38 Å R-free 0.253
5CF5 CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-7-[(DIMETHYL-1,3-THIAZOL-2-YL)AMINO]-10-ETHYL-3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.02,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE Deposited 2015-07-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 839–1132（294 aa） Fragment：CATALYTIC DOMAIN, UNP RESIDUES 839-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 50W N,N-dicyclopropyl-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；100MM MES BUFFER, 100MM NACL, 28% (W/V) PEG3350, 2MM DTT AND 200MM TRI-SODIUM CITRATE
Resolution 2.45 Å R-free 0.199
5CF5 CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-7-[(DIMETHYL-1,3-THIAZOL-2-YL)AMINO]-10-ETHYL-3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.02,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE Deposited 2015-07-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 839–1132（294 aa） Fragment：CATALYTIC DOMAIN, UNP RESIDUES 839-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 50W N,N-dicyclopropyl-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；100MM MES BUFFER, 100MM NACL, 28% (W/V) PEG3350, 2MM DTT AND 200MM TRI-SODIUM CITRATE
Resolution 2.45 Å R-free 0.199
5CF6 CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-[(2S)-2,3-DIHYDROXYPROPYL]-3-METHYL-7-(METHYLAMINO)-3,5,8,10-TETRAAZATRICYCLO [7.3.0.02,6]DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE Deposited 2015-07-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 839–1132（294 aa） Fragment：CATALYTIC DOMAIN, UNP RESIDUES 839-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 50O N,N-dicyclopropyl-6-[(2S)-2,3-dihydroxypropyl]-1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；100MM MES BUFFER, 100MM NACL, 28% (W/V) PEG3350, 2MM DTT AND 200MM TRI-SODIUM CITRATE
Resolution 2.50 Å R-free 0.214
5CF6 CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-[(2S)-2,3-DIHYDROXYPROPYL]-3-METHYL-7-(METHYLAMINO)-3,5,8,10-TETRAAZATRICYCLO [7.3.0.02,6]DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE Deposited 2015-07-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 839–1132（294 aa） Fragment：CATALYTIC DOMAIN, UNP RESIDUES 839-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 50O N,N-dicyclopropyl-6-[(2S)-2,3-dihydroxypropyl]-1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；100MM MES BUFFER, 100MM NACL, 28% (W/V) PEG3350, 2MM DTT AND 200MM TRI-SODIUM CITRATE
Resolution 2.50 Å R-free 0.214
5CF8 CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE Deposited 2015-07-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 839–1132（294 aa） Fragment：CATALYTIC DOMAIN, UNP RESIDUES 839-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 50V N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；100MM MES BUFFER, 100MM NACL, 28% (w/v) PEG3350, 2MM DTT, AND 200MM TRI-SODIUM CITRATE
Resolution 1.80 Å R-free 0.204
5CF8 CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE Deposited 2015-07-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 839–1132（294 aa） Fragment：CATALYTIC DOMAIN, UNP RESIDUES 839-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 50V N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；100MM MES BUFFER, 100MM NACL, 28% (w/v) PEG3350, 2MM DTT, AND 200MM TRI-SODIUM CITRATE
Resolution 1.80 Å R-free 0.204
5HEZ JAK2 kinase (JH1 domain) mutant P1057A in complex with TG101209 Deposited 2016-01-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 833–1132（300 aa）
Mutation：P1057A Non-standard monomer：Yes (specific site not provided by mmCIF) CL CHLORIDE ION × 1 ZN ZINC ION × 1 1M3 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；1.9 M sodium malonate, 10 mM ZnCl2
Resolution 2.66 Å R-free 0.238
5HEZ JAK2 kinase (JH1 domain) mutant P1057A in complex with TG101209 Deposited 2016-01-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 833–1132（300 aa）
Mutation：P1057A Non-standard monomer：Yes (specific site not provided by mmCIF) CL CHLORIDE ION × 1 ZN ZINC ION × 1 1M3 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；1.9 M sodium malonate, 10 mM ZnCl2
Resolution 2.66 Å R-free 0.238
5HEZ JAK2 kinase (JH1 domain) mutant P1057A in complex with TG101209 Deposited 2016-01-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 833–1132（300 aa）
Mutation：P1057A Non-standard monomer：Yes (specific site not provided by mmCIF) 1M3 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；1.9 M sodium malonate, 10 mM ZnCl2
Resolution 2.66 Å R-free 0.238
5HEZ JAK2 kinase (JH1 domain) mutant P1057A in complex with TG101209 Deposited 2016-01-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 833–1132（300 aa）
Mutation：P1057A Non-standard monomer：Yes (specific site not provided by mmCIF) CL CHLORIDE ION × 1 1M3 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；1.9 M sodium malonate, 10 mM ZnCl2
Resolution 2.66 Å R-free 0.238
5HEZ JAK2 kinase (JH1 domain) mutant P1057A in complex with TG101209 Deposited 2016-01-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 5 Protein homooligomer Homooligomer；Protein × 8 PDB declaration: octameric
Chain A 833–1132（300 aa）
Chain B 833–1132（300 aa）
Chain C 833–1132（300 aa）
Chain D 833–1132（300 aa）
Mutation：P1057A Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：P1057A Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：P1057A Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：P1057A Non-standard monomer：Yes (specific site not provided by mmCIF) CL CHLORIDE ION × 6 ZN ZINC ION × 4 1M3 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide × 16 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；1.9 M sodium malonate, 10 mM ZnCl2
Resolution 2.66 Å R-free 0.238
5I4N Crystal Structure of the E596A V617F Mutant JAK2 Pseudokinase Domain Bound to Mg-ATP Deposited 2016-02-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 535–812（278 aa）
Mutation：E596A V617F W659A W777A F794H ATP ADENOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.1 M TRIS, 0.2M SODIUM ACETATE, 22% PEG 4000
Resolution 1.54 Å R-free 0.193
5L3A Fragment-based discovery of 6-arylindazole JAK inhibitors Deposited 2016-04-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa）
Mutation：Y1007F, Y1008F 6DP ~{N}-(1~{H}-indazol-4-yl)methanesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；2.1M Na Malonate pH 6.0/6.5, 0.1M glycine pH 8.2
Resolution 1.98 Å R-free 0.277
5TQ3 Design and Synthesis of a pan-JAK kinase inhibitor clinical candidate (PF-06263276) suitable for the treatment of inflammatory diseases of the lungs and skin Deposited 2016-10-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 837–1132（296 aa） Fragment：UNP residues 837-1132
Mutation：M1073S, F1076S, I1126V Non-standard monomer：Yes (specific site not provided by mmCIF) 7GZ 4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphenol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M Hepes, pH 7.5, 0.1 M Sodium acetate, 30% PEG3350
Resolution 2.69 Å R-free 0.271
5TQ3 Design and Synthesis of a pan-JAK kinase inhibitor clinical candidate (PF-06263276) suitable for the treatment of inflammatory diseases of the lungs and skin Deposited 2016-10-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 837–1132（296 aa） Fragment：UNP residues 837-1132
Mutation：M1073S, F1076S, I1126V Non-standard monomer：Yes (specific site not provided by mmCIF) 7GZ 4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphenol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M Hepes, pH 7.5, 0.1 M Sodium acetate, 30% PEG3350
Resolution 2.69 Å R-free 0.271
5TQ4 Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin Deposited 2016-10-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 837–1132（296 aa） Fragment：UNP residues 837-1132
Mutation：M1073S, F1076T Non-standard monomer：Yes (specific site not provided by mmCIF) 7GY 6-(2-ethyl-4-hydroxyphenyl)-1H-indazole-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M Hepes, pH 7.5, 0.1 M sodium acetate, 30% PEG-3350
Resolution 2.30 Å R-free 0.279
5TQ5 Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin Deposited 2016-10-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 837–1132（296 aa） Fragment：UNP residues 837-1132
Mutation：M1073S, F1076T 7GX 6-(2-ethyl-4-hydroxyphenyl)-N-(6-methylpyridin-3-yl)-1H-indazole-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M Hepes, pH 7.5, 0.1 M sodium acetate, 30% PEG-3350
Resolution 2.30 Å R-free 0.332
5TQ6 Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin Deposited 2016-10-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 837–1132（296 aa） Fragment：UNP residues 837-1132
Mutation：M1073S, F1076T Non-standard monomer：Yes (specific site not provided by mmCIF) 7GV {(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}(pyrrolidin-1-yl)methanone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1 M Hepes, pH 7.5, 0.1 M sodium acetate, 30% PEG3350
Resolution 2.06 Å R-free 0.289
5TQ6 Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin Deposited 2016-10-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 837–1132（296 aa） Fragment：UNP residues 837-1132
Mutation：M1073S, F1076T Non-standard monomer：Yes (specific site not provided by mmCIF) 7GV {(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}(pyrrolidin-1-yl)methanone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1 M Hepes, pH 7.5, 0.1 M sodium acetate, 30% PEG3350
Resolution 2.06 Å R-free 0.289
5TQ7 Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin Deposited 2016-10-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 837–1132（296 aa） Fragment：UNP residues 837-1132
Mutation：M1073S, F1076T, I1126V Non-standard monomer：Yes (specific site not provided by mmCIF) 7GT {(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}[(3R)-3-(phenylsulfonyl)pyrrolidin-1-yl]methanone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；293 K；0.1 M Hepes, pH 7.5, 100 mM sodium acetate, 30% PEG3350
Resolution 2.10 Å R-free 0.286
5TQ7 Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin Deposited 2016-10-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 837–1132（296 aa） Fragment：UNP residues 837-1132
Mutation：M1073S, F1076T, I1126V Non-standard monomer：Yes (specific site not provided by mmCIF) 7GT {(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}[(3R)-3-(phenylsulfonyl)pyrrolidin-1-yl]methanone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；293 K；0.1 M Hepes, pH 7.5, 100 mM sodium acetate, 30% PEG3350
Resolution 2.10 Å R-free 0.286
5TQ8 Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin Deposited 2016-10-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 837–1132（296 aa） Fragment：UNP residues 837-1132
Mutation：M1073S, F1076T 7GS {2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2H-indazol-3-yl]-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}[5-(piperidin-1-yl)pyrazin-2-yl]methanone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；293 K；0.1 M Hepes, pH 7.5, 100 mM sodium acetate, 30% PEG-3350
Resolution 1.59 Å R-free 0.192
5USY JAK2 JH1 in complex with JNJ-7706621 Deposited 2017-02-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa） Fragment：UNP residues 840-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) SKE 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide × 1 SO4 SULFATE ION × 2 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；0.1M Sodium citrate, pH 5.6 0.2 M Ammonium sulfate 30% PEG 4,000
Resolution 2.00 Å R-free 0.216
5USY JAK2 JH1 in complex with JNJ-7706621 Deposited 2017-02-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa） Fragment：UNP residues 840-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) SKE 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide × 1 SO4 SULFATE ION × 3 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；0.1M Sodium citrate, pH 5.6 0.2 M Ammonium sulfate 30% PEG 4,000
Resolution 2.00 Å R-free 0.216
5USZ JAK2 JH2 in complex with JNJ-7706621 Deposited 2017-02-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa） Fragment：UNP residues 536-812
Mutation：W659A, W777A, F794H SKE 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide × 1 GOL GLYCEROL × 2 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris, pH 8.0 0.2M Sodium acetate 12-20% PEG 4,000
Resolution 2.10 Å R-free 0.224
5UT0 JAK2 JH2 in complex with AT9283 Deposited 2017-02-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H GOL GLYCEROL × 2 35R 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea × 1 ACT ACETATE ION × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8.0 0.2M Sodium acetate 12-20% PEG 4,000
Resolution 2.10 Å R-free 0.226
5UT1 JAK2 JH2 in complex with BI-D1870 Deposited 2017-02-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H GOL GLYCEROL × 4 7DZ (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris, pH 8.0 0.2M Sodium acetate 12-20% PEG 4,000
Resolution 1.95 Å R-free 0.202
5UT2 JAK2 JH2 in complex with PRT062607 Deposited 2017-02-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa） Fragment：UNP residues 536-812
Mutation：W659A, W777A, F794H GOL GLYCEROL × 2 3YT 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide × 1 ACT ACETATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris, pH 8.0 0.2M Sodium acetate 12-20% PEG 4,000
Resolution 1.75 Å R-free 0.201
5UT3 JAK2 JH2 in complex with IKK-2 Inhibitor VI Deposited 2017-02-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa） Fragment：UNP resdiues 536-812
Mutation：W659A, W777A, F794H IK1 5-PHENYL-2-UREIDOTHIOPHENE-3-CARBOXAMIDE × 1 GOL GLYCEROL × 3 ACT ACETATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris, pH 8.0 0.2M Sodium acetate 12-20% PEG 4,000
Resolution 1.50 Å R-free 0.170
5UT4 JAK2 JH2 in complex with NVP-BSK805 Deposited 2017-02-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa） Fragment：UNP residues 536-812
Mutation：W659A, W777A, F794H DQX 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline × 1 GOL GLYCEROL × 2 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris, pH 8.0 0.2M Sodium acetate 12-20% PEG 4,000
Resolution 2.00 Å R-free 0.220
5UT5 JAK2 JH2 in complex with GLPG0634 Deposited 2017-02-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H GOL GLYCEROL × 4 2HB N-(5-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide × 1 ACT ACETATE ION × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris, pH 8.0 0.2M Sodium acetate 12-20% PEG 4,000
Resolution 1.90 Å R-free 0.201
5UT6 JAK2 JH2 in complex with a diaminopyrimidine Deposited 2017-02-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa） Fragment：UNP residues 536-812
Mutation：W659A, W777A, F794H 8MY 4-({4-amino-6-[3-(hydroxymethyl)-1H-pyrazol-1-yl]pyrimidin-2-yl}amino)benzonitrile × 1 GOL GLYCEROL × 5 DMS DIMETHYL SULFOXIDE × 1 ACT ACETATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris, pH 8.0 0.2M Sodium acetate 12-20% PEG 4,000
Resolution 1.65 Å R-free 0.206
5WEV Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model Deposited 2017-07-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 833–1132（300 aa） Fragment：UNP residues 833-1132
Non-standard monomer：Yes (specific site not provided by mmCIF) 9ZS N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；291 K；25-30% w/v PEG 8000 0.2M Ammonium Acetate 0.1M Na Citrate pH 6.0
Resolution 1.85 Å R-free 0.194
5WIJ JAK2 Pseudokinase in complex with NU6140 Deposited 2017-07-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa） Fragment：UNP residues 536-812
Mutation：W659A, W777A, F794H AQG 4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；200 mM Sodium Acetate, 100 mM Tris-HCl, 18%-30%(w/v) polyethylene glycol 4000.
Resolution 2.04 Å R-free 0.231
5WIK JAK2 Pseudokinase in complex with BI-D1870 Deposited 2017-07-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 536–812（277 aa） Fragment：UNP residues 536-812
Mutation：W659A, W777A, F794H 584 (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；200 mM Sodium Acetate, 100 mM Tris-HCl, 18%-30%(w/v) polyethylene glycol 4000
Resolution 2.60 Å R-free 0.251
5WIL JAK2 Pseudokinase in complex with AZD7762 Deposited 2017-07-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa） Fragment：UNP residues 536-812
Mutation：W659A, W777A, F794H YDJ 5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；200 mM Sodium Acetate, 100 mM Tris-HCl, 18%-30%(w/v) polyethylene glycol 4000.
Resolution 2.20 Å R-free 0.231
5WIM JAK2 Pseudokinase in complex with AT9283 Deposited 2017-07-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa） Fragment：UNP residues 536-812
Mutation：W659A, W777A, F794H 35R 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；200 mM Sodium Acetate, 100 mM Tris-HCl, 18%-30%(w/v) polyethylene glycol 4000.
Resolution 2.55 Å R-free 0.258
5WIN JAK2 Pseudokinase in complex with JNJ7706621 Deposited 2017-07-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa） Fragment：UNP residues 536-812
Mutation：W659A, W777A, F794H SKE 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；200 mM Sodium Acetate, 100 mM Tris-HCl, 18%-30%(w/v) polyethylene glycol 4000.
Resolution 2.38 Å R-free 0.244
6AAJ Crystal structure of JAK2 in complex with peficitinib Deposited 2018-07-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 834–1132（299 aa） Fragment：UNP residues 834-1132
Mutation：K943A, K945A Non-standard monomer：Yes (specific site not provided by mmCIF) 9T6 4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；50mM sodium citrate(pH6.5), 100mM ammonium phosphate, 20% PEG4000
Resolution 2.37 Å R-free 0.262
6AAJ Crystal structure of JAK2 in complex with peficitinib Deposited 2018-07-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 834–1132（299 aa） Fragment：UNP residues 834-1132
Mutation：K943A, K945A Non-standard monomer：Yes (specific site not provided by mmCIF) 9T6 4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；50mM sodium citrate(pH6.5), 100mM ammonium phosphate, 20% PEG4000
Resolution 2.37 Å R-free 0.262
6BBV Crystal Structure of JAK2 in complex with compound 25 Deposited 2017-10-19 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 837–1132（296 aa） Fragment：Protein kinase 2, residues 837-1132
Not recorded D7D N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；28% PEG-3350, 0.1 M sodium acetate, 0.1M Hepes, pH 7.5
Resolution 1.80 Å R-free 0.215
6BRW JAK2 JH2 in complex with XMU-MP-1 Deposited 2017-12-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H 5BS 4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide × 1 GOL GLYCEROL × 1 ACT ACETATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris, pH 8.0 0.2M Sodium acetate 12-20% PEG 4,000
Resolution 2.03 Å R-free 0.250
6BS0 JAK2 JH2 in complex with 63552444 Deposited 2017-12-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H E4V 4-(5-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine × 1 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris, pH 8.0 0.2M Sodium acetate 12-20% PEG 4,000
Resolution 1.54 Å R-free 0.195
6BSS JAK2 JH2 in complex with NU6102 Deposited 2017-12-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H GOL GLYCEROL × 1 4SP O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris, pH 8.0 0.2M Sodium acetate 12-20% PEG 4,000
Resolution 2.10 Å R-free 0.235
6DRW JAK2 JH1 in complex with JNJ-7706621 (Crystal Form 2) Deposited 2018-06-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) SKE 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；295 K；0.1M Glycyl-glycine pH 8.0 2.5 M Sodium Malonate pH 6.0
Resolution 2.30 Å R-free 0.255
6E2P Structure of human JAK2 FERM/SH2 in complex with Leptin Receptor Deposited 2018-07-11 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 36–514（479 aa） Fragment：FERM/SH2 (UNP residues 36-514)
Not recorded SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277.15 K；0.1 M MES, pH 6.5, 0.2 M magnesium chloride, 5-10% PEG4000, 10% ethylene glycol
Resolution 2.83 Å R-free 0.243
6E2P Structure of human JAK2 FERM/SH2 in complex with Leptin Receptor Deposited 2018-07-11 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 36–514（479 aa） Fragment：FERM/SH2 (UNP residues 36-514)
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277.15 K；0.1 M MES, pH 6.5, 0.2 M magnesium chloride, 5-10% PEG4000, 10% ethylene glycol
Resolution 2.83 Å R-free 0.243
6E2Q Structure of human JAK2 FERM/SH2 in complex with Erythropoietin Receptor Deposited 2018-07-11 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 36–514（479 aa） Fragment：FERM/SH2 (UNP residues 36-514)
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；277.15 K；100 mM Tris, pH 7.6, 2-4% PEG8000
Resolution 2.65 Å R-free 0.263
6E2Q Structure of human JAK2 FERM/SH2 in complex with Erythropoietin Receptor Deposited 2018-07-11 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 36–514（479 aa） Fragment：FERM/SH2 (UNP residues 36-514)
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；277.15 K；100 mM Tris, pH 7.6, 2-4% PEG8000
Resolution 2.65 Å R-free 0.263
6E2Q Structure of human JAK2 FERM/SH2 in complex with Erythropoietin Receptor Deposited 2018-07-11 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 36–514（479 aa） Fragment：FERM/SH2 (UNP residues 36-514)
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；277.15 K；100 mM Tris, pH 7.6, 2-4% PEG8000
Resolution 2.65 Å R-free 0.263
6E2Q Structure of human JAK2 FERM/SH2 in complex with Erythropoietin Receptor Deposited 2018-07-11 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 36–514（479 aa） Fragment：FERM/SH2 (UNP residues 36-514)
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；277.15 K；100 mM Tris, pH 7.6, 2-4% PEG8000
Resolution 2.65 Å R-free 0.263
6M9H JAK2 JH2 in complex with diaminopyrimidine JAK040 Deposited 2018-08-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H J9D 4-({4-amino-6-[4-(2-hydroxyethyl)-1H-imidazol-1-yl]pyrimidin-2-yl}amino)benzonitrile × 1 GOL GLYCEROL × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris, pH 8.0 0.2M Sodium acetate 12-20% PEG 4,000
Resolution 1.79 Å R-free 0.206
6OAV JAK2 JH2 in complex with JAK146 Deposited 2019-03-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H M3A 5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277.15 K；0.1M TRIS, PH 8.0 0.2M SODIUM ACETATE, 0.001 M TCEP, 12-24% PEG 4,000
Resolution 1.94 Å R-free 0.236
6OBB JAK2 JH2 in complex with JAK170 Deposited 2019-03-20 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Not recorded M3Y 5-amino-N-phenyl-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277.15 K；0.1M TRIS, PH 8.0 0.2M SODIUM ACETATE, 0.001 M TCEP, 12-24% PEG 4,000
Resolution 1.90 Å R-free 0.225
6OBF JAK2 JH2 in complex with JAK179 Deposited 2019-03-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H GOL GLYCEROL × 1 M4G [4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277.15 K；0.1M TRIS, PH 8.0 0.2M SODIUM ACETATE, 0.001 M TCEP, 12-24% PEG 4,000
Resolution 1.71 Å R-free 0.222
6OBL JAK2 JH2 in complex with JAK168 Deposited 2019-03-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H M4P [4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277.15 K；0.1M TRIS, PH 8.0 0.2M SODIUM ACETATE, 0.001 M TCEP, 12-24% PEG 4,000
Resolution 2.06 Å R-free 0.239
6OCC JAK2 JH2 in complex with JAK190 Deposited 2019-03-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H GOL GLYCEROL × 1 M57 2-[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenyl]-1,3-oxazole-4-carboxylic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277.15 K；0.1M TRIS, PH 8.0 0.2M SODIUM ACETATE, 0.001 M TCEP, 12-24% PEG 4,000
Resolution 2.03 Å R-free 0.272
6TPD Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity Deposited 2019-12-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 842–1130（289 aa）
Mutation：Y1007F/Y1008F QZ8 3-methyl-4-phenyl-2,7-dihydropyrazolo[3,4-b]pyridin-6-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；2.1M Na Malonate pH 6.0/6.5, 0.1M glycine pH 8.2
Resolution 1.99 Å R-free 0.278
6VGL JAK2 JH1 in complex with ruxolitinib Deposited 2020-01-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 840–1132（293 aa） Fragment：JAK2 kinase domain (UNP residues 840-1132)
Non-standard monomer：Yes (specific site not provided by mmCIF) RXT (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris, pH 5.5, 0.2 M sodium chloride, 25% PEG3350
Resolution 1.90 Å R-free 0.217
6VGL JAK2 JH1 in complex with ruxolitinib Deposited 2020-01-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa） Fragment：JAK2 kinase domain (UNP residues 840-1132)
Non-standard monomer：Yes (specific site not provided by mmCIF) RXT (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris, pH 5.5, 0.2 M sodium chloride, 25% PEG3350
Resolution 1.90 Å R-free 0.217
6VGL JAK2 JH1 in complex with ruxolitinib Deposited 2020-01-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 840–1132（293 aa） Fragment：JAK2 kinase domain (UNP residues 840-1132)
Non-standard monomer：Yes (specific site not provided by mmCIF) RXT (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris, pH 5.5, 0.2 M sodium chloride, 25% PEG3350
Resolution 1.90 Å R-free 0.217
6VGL JAK2 JH1 in complex with ruxolitinib Deposited 2020-01-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa） Fragment：JAK2 kinase domain (UNP residues 840-1132)
Non-standard monomer：Yes (specific site not provided by mmCIF) RXT (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris, pH 5.5, 0.2 M sodium chloride, 25% PEG3350
Resolution 1.90 Å R-free 0.217
6VN8 JAK2 JH1 in complex with baricitinib Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 3JW Baricitinib × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 1.90 Å R-free 0.215
6VN8 JAK2 JH1 in complex with baricitinib Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 3JW Baricitinib × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 1.90 Å R-free 0.215
6VNB JAK2 JH1 in complex with BL2-084 Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) R6P (3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.19 Å R-free 0.261
6VNB JAK2 JH1 in complex with BL2-084 Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) R6P (3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.19 Å R-free 0.261
6VNC JAK2 JH1 in complex with BL2-096 Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) R6V (3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.30 Å R-free 0.269
6VNC JAK2 JH1 in complex with BL2-096 Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) R6V (3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.30 Å R-free 0.269
6VNE JAK2 JH1 in complex with Fedratinib Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 2TA N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.32 Å R-free 0.256
6VNE JAK2 JH1 in complex with Fedratinib Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 2TA N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.32 Å R-free 0.256
6VNF JAK2 JH1 in complex with MA9-086 Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) R6S N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.06 Å R-free 0.222
6VNF JAK2 JH1 in complex with MA9-086 Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) R6S N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.06 Å R-free 0.222
6VNG JAK2 JH1 in complex with PN2-118 Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) R6M N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.50 Å R-free 0.251
6VNG JAK2 JH1 in complex with PN2-118 Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) R6M N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.50 Å R-free 0.251
6VNH JAK2 JH1 in complex with PN2-123 Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) XZS N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.40 Å R-free 0.267
6VNH JAK2 JH1 in complex with PN2-123 Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) XZS N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.40 Å R-free 0.267
6VNI JAK2 JH1 in complex with PN3-115 Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) R61 2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.10 Å R-free 0.257
6VNI JAK2 JH1 in complex with PN3-115 Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) R61 2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.10 Å R-free 0.257
6VNJ JAK2 JH1 in complex with PN4-014 Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) R5S 3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 1.90 Å R-free 0.211
6VNJ JAK2 JH1 in complex with PN4-014 Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) R5S 3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 1.90 Å R-free 0.211
6VNK JAK2 JH1 in complex with PN4-073 Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) RXT (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.00 Å R-free 0.244
6VNK JAK2 JH1 in complex with PN4-073 Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) RXT (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.00 Å R-free 0.244
6VNK JAK2 JH1 in complex with PN4-073 Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) RXT (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.00 Å R-free 0.244
6VNK JAK2 JH1 in complex with PN4-073 Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) RXT (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.00 Å R-free 0.244
6VNL JAK2 JH1 in complex with SG3-179 Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 5W2 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.40 Å R-free 0.257
6VNL JAK2 JH1 in complex with SG3-179 Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 5W2 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.40 Å R-free 0.257
6VNL JAK2 JH1 in complex with SG3-179 Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 5W2 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.40 Å R-free 0.257
6VNL JAK2 JH1 in complex with SG3-179 Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 5W2 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.40 Å R-free 0.257
6VNM JAK2 JH1 in complex with SY5-103 Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) R5Y 4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.20 Å R-free 0.238
6VNM JAK2 JH1 in complex with SY5-103 Deposited 2020-01-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) R5Y 4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.20 Å R-free 0.238
6VS3 JAK2 JH1 in complex with BL2-057 Deposited 2020-02-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) R6V (3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.00 Å R-free 0.218
6VS3 JAK2 JH1 in complex with BL2-057 Deposited 2020-02-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) R6V (3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.00 Å R-free 0.218
6VSN JAK2 JH1 in complex with BL2-110 Deposited 2020-02-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) RG4 (3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.50 Å R-free 0.252
6VSN JAK2 JH1 in complex with BL2-110 Deposited 2020-02-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) RG4 (3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.50 Å R-free 0.252
6VSN JAK2 JH1 in complex with BL2-110 Deposited 2020-02-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) RG4 (3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.50 Å R-free 0.252
6VSN JAK2 JH1 in complex with BL2-110 Deposited 2020-02-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) RG4 (3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
Resolution 2.50 Å R-free 0.252
6WTN Human JAK2 JH1 domain in complex with Ruxolitinib Deposited 2020-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 835–1132（298 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) EDO 1,2-ETHANEDIOL × 3 RXT (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；291 K；1.6-2.4 M sodium malonate, pH 5
Resolution 1.83 Å R-free 0.208
6WTO Human JAK2 JH1 domain in complex with Baricitinib Deposited 2020-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 835–1132（298 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) EDO 1,2-ETHANEDIOL × 2 3JW Baricitinib × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；291 K；1.6-2.4 M sodium malonate, pH 5
Resolution 1.74 Å R-free 0.218
6WTP Human JAK2 JH1 domain in complex with PROTAC-intermediate linker handle 3 Deposited 2020-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 835–1132（298 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) U8P tert-butyl 4-[(4-{1-[3-(cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoate × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；291 K；0.1 M SODIUM CITRATE PH 6.0, 27% PEG 8000 AND 0.2 M AMMONIUM ACETATE. REMARK 280 6.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K
Resolution 2.50 Å R-free 0.288
6WTQ Human JAK2 JH1 domain in complex with PROTAC-intermediate linker handle 4 Deposited 2020-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 835–1132（298 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) U8J N-methyl-4-{[4-(1-propyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzamide × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；291 K；0.1 M SODIUM CITRATE PH 6.5, 27% PEG 8000 AND 0.2 M AMMONIUM ACETATE. REMARK 280 6.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K
Resolution 1.80 Å R-free 0.213
6X8E Crystal structure of JAK2 with Compound 11 Deposited 2020-06-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 837–1132（296 aa） Fragment：kinase domain
Mutation：M1073S, F1076T Non-standard monomer：Yes (specific site not provided by mmCIF) UWP [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 7.5；298 K；0.1 M HEPES pH 7.5, 0.1 M sodium acetate trihydrate, and 30-35% PEG-3350
Resolution 1.75 Å R-free 0.225
6X8E Crystal structure of JAK2 with Compound 11 Deposited 2020-06-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 837–1132（296 aa） Fragment：kinase domain
Mutation：M1073S, F1076T Non-standard monomer：Yes (specific site not provided by mmCIF) UWP [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 7.5；298 K；0.1 M HEPES pH 7.5, 0.1 M sodium acetate trihydrate, and 30-35% PEG-3350
Resolution 1.75 Å R-free 0.225
6XJK JAK2 JH2 in complex with JAK067 Deposited 2020-06-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H V4D 4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；277.15 K；0.1M TRIS, PH 8.0 0.2M SODIUM ACETATE, 0.001 M TCEP, 12-24% PEG 4,000
Resolution 2.02 Å R-free 0.273
7F7W JAK2-JH2 Deposited 2021-06-30 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–810（275 aa） Fragment：pseudokinase domain
Not recorded 36H 2-((1-(2-fluoro-4-((4-(1-isopropyl-1H-pyrazol-4-yl)-5-methylpyrimidin-2-yl)amino)phenyl)piperidin-4-yl)(methyl)amino)ethan-1-ol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；289 K；0.1M Tris, pH 8.0 0.2M Sodium acetate, 12-20% PEG 4000
Resolution 1.83 Å R-free 0.238
7F7W JAK2-JH2 Deposited 2021-06-30 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 536–810（275 aa） Fragment：pseudokinase domain
Not recorded 36H 2-((1-(2-fluoro-4-((4-(1-isopropyl-1H-pyrazol-4-yl)-5-methylpyrimidin-2-yl)amino)phenyl)piperidin-4-yl)(methyl)amino)ethan-1-ol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；289 K；0.1M Tris, pH 8.0 0.2M Sodium acetate, 12-20% PEG 4000
Resolution 1.83 Å R-free 0.238
7JYO JAK2 JH2 in complex with JAK064 Deposited 2020-08-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H VPS 3-({4-amino-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}oxy)benzoic acid × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；277.15 K；0.1M TRIS, PH 8.0 0.2M SODIUM ACETATE, 0.001 M TCEP, 12-24% PEG 4,000
Resolution 2.16 Å R-free 0.246
7JYQ JAK2 JH2 in complex with JAK020 Deposited 2020-08-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H GOL GLYCEROL × 1 VPJ N~2~-(4-fluorophenyl)-6-{[(5-{[(oxolan-2-yl)methyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1,3,5-triazine-2,4-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；277.15 K；0.1M TRIS, PH 8.0 0.2M SODIUM ACETATE, 0.001 M TCEP, 12-24% PEG 4,000
Resolution 1.86 Å R-free 0.221
7LL4 High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to PN5-114. Deposited 2021-02-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 839–1132（294 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) Y5D {1-(ethylsulfonyl)-3-[4-(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.8M Sodium Malonate pH 6.0
Resolution 1.31 Å R-free 0.194
7LL5 High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to PN5-150. Deposited 2021-02-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) EDO 1,2-ETHANEDIOL × 1 Y5G {1-(ethylsulfonyl)-3-[4-(2-{[4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.8M Sodium Malonate pH 6.0
Resolution 1.50 Å R-free 0.221
7Q7I JAK2 in complex with 4-{8-methoxy-2-[(1-methyl-1H-pyrazol-4-yl)amino]quinazolin-6-yl}phenol Deposited 2021-11-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 839–1132（294 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 9I8 4-[8-methoxy-2-[(1-methylpyrazol-4-yl)amino]quinazolin-6-yl]phenol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1.46-1.60 M trisodium citrate (untitrated)
Resolution 1.78 Å R-free 0.222
7Q7K JAK2 in complex with 4-(2-amino-8-methoxyquinazolin-6-yl)phenol Deposited 2021-11-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 839–1132（294 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 9I5 4-(2-azanyl-8-methoxy-quinazolin-6-yl)phenol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1.46-1.60 M trisodium citrate (untitrated)
Resolution 1.61 Å R-free 0.204
7Q7L JAK2 in complex with 4-(2-amino-8-{[(2S)-1-hydroxypropan-2-yl]amino}quinazolin-6-yl)-5-ethyl-2-fluorophenol Deposited 2021-11-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 839–1132（294 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 9I2 4-[2-azanyl-8-[[(2~{S})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-phenol × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1.46-1.60 M trisodium citrate (untitrated)
Resolution 1.97 Å R-free 0.196
7Q7W JAK2 in complex with 4-(2-{[5-(dimethylamino)pentyl]amino}-8-{[(2S)-1-hydroxypropan-2-yl]amino}quinazolin-6-yl)-5-ethyl-2-fluorophenol Deposited 2021-11-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 839–1132（294 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 9HR 4-[2-[5-(dimethylamino)pentylamino]-8-[[(2~{S})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-phenol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1.46-1.60 M trisodium citrate (untitrated)
Resolution 1.85 Å R-free 0.227
7REE High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to YM2-059 Deposited 2021-07-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 839–1132（294 aa） Fragment：Protein kinase 2 domain residues 839-1130
Non-standard monomer：Yes (specific site not provided by mmCIF) 4LY [3-(4-{2-[3,5-difluoro-4-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)-1-(ethanesulfonyl)azetidin-3-yl]acetonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8M Sodium Malonate pH 6.5
Resolution 1.38 Å R-free 0.205
7RN6 High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to type-II inhibitor BBT594 Deposited 2021-07-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 839–1132（294 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 046 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide × 1 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；1.8M Sodium Malonate pH 6.5
Resolution 1.50 Å R-free 0.214
7SZW JAK2 JH2 in complex with JAK249 Deposited 2021-11-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H DVY 4-(4-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}phenyl)pyridine-2-carboxylic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277.15 K；0.1M TRIS, PH 8.0 0.2M SODIUM ACETATE, 0.001 M TCEP, 12-24% PEG 4,000
Resolution 1.91 Å R-free 0.226
7T0P JAK2 JH2 IN COMPLEX WITH JAK315 Deposited 2021-11-30 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Not recorded E3W 4'-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}-4-(benzyloxy)[1,1'-biphenyl]-3-carboxylic acid × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；0.1M TRIS, PH 8.0 0.2M SODIUM ACETATE, 0.001 M TCEP, 12-24% PEG 4,000
Resolution 2.04 Å R-free 0.247
7T0P JAK2 JH2 IN COMPLEX WITH JAK315 Deposited 2021-11-30 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 536–812（277 aa）
Not recorded E3W 4'-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}-4-(benzyloxy)[1,1'-biphenyl]-3-carboxylic acid × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；0.1M TRIS, PH 8.0 0.2M SODIUM ACETATE, 0.001 M TCEP, 12-24% PEG 4,000
Resolution 2.04 Å R-free 0.247
7T1T JAK2 JH2 IN COMPLEX WITH JAK292 Deposited 2021-12-02 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Not recorded E8I (2S)-2-[({4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}carbamoyl)amino]-4-phenylbutanoic acid × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；0.1M TRIS, PH 8.0 0.2M SODIUM ACETATE, 0.001 M TCEP, 12-24% PEG 4,000
Resolution 2.08 Å R-free 0.228
7TEU Crystal structure of JAK2 JH1 with type II inhibitor YLIU-04-105-1 Deposited 2022-01-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 837–1132（296 aa）
Mutation：Y1007F, Y1008F I6C 3-{(4S)-2-[(cyclopropanecarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}-4-methylbenzamide × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4；291 K；200 mM potassium phosphate monobasic, 21% (w/v) PEG 3350
Resolution 1.45 Å R-free 0.207
7UYW Crystal structure of JAK2 kinase domain in complex with compound 30 Deposited 2022-05-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 842–1132（291 aa） Fragment：KINASE DOMAIN
Non-standard monomer：Yes (specific site not provided by mmCIF) OV0 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；298 K；Crystals of human JAK2 in complex with the ligand were prepared according to established protocols
Resolution 2.51 Å R-free 0.260
8B8N Crystal structure of JAK2 JH2-V617F in complex with Cdk2 inhibitor IV Deposited 2022-10-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H, V617F GOL GLYCEROL × 3 AQG 4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8, 20% PEG4000, 0.2M Na-acetate
Resolution 2.00 Å R-free 0.255
8B8U Crystal structure of JAK2 JH2-V617F in complex with HTS-A3 Deposited 2022-10-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H, V617F GOL GLYCEROL × 2 T7I 3,5-diphenyl-2-(trifluoromethyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8, 15% PEG4000, 0.2M Na-acetate
Resolution 1.50 Å R-free 0.259
8B8U Crystal structure of JAK2 JH2-V617F in complex with HTS-A3 Deposited 2022-10-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 536–812（277 aa）
Mutation：W659A, W777A, F794H, V617F GOL GLYCEROL × 3 T7I 3,5-diphenyl-2-(trifluoromethyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8, 15% PEG4000, 0.2M Na-acetate
Resolution 1.50 Å R-free 0.259
8B99 Crystal structure of JAK2 JH2-V617F in complex with JNJ-7706621 Deposited 2022-10-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W777A, F794H, V617F GOL GLYCEROL × 2 SKE 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8, 22% PEG4000, 0.2M Na-acetate
Resolution 1.60 Å R-free 0.211
8B9E Crystal structure of JAK2 JH2-V617F in complex with Z902-A3 Deposited 2022-10-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W777A, F794H, V617F GOL GLYCEROL × 2 Q7F 6-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-~{N}4-phenyl-1,3,5-triazine-2,4-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8, 20% PEG4000, 0.2M Na-acetate
Resolution 1.50 Å R-free 0.194
8B9H Crystal structure of JAK2 JH2 in complex with Z902-A3 Deposited 2022-10-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H Q7F 6-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-~{N}4-phenyl-1,3,5-triazine-2,4-diamine × 1 GOL GLYCEROL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8, 20% PEG4000, 0.2M Na-acetate
Resolution 1.50 Å R-free 0.208
8BA2 Crystal structure of JAK2 JH2-V617F in complex with Z902-A1 Deposited 2022-10-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H, V617F GOL GLYCEROL × 5 ACT ACETATE ION × 2 Q9X 6-[[(5-bromanylthiophen-2-yl)methyl-methyl-amino]methyl]-~{N}4-(4-methylphenyl)-1,3,5-triazine-2,4-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8, 17% PEG4000, 0.2M Na-acetate
Resolution 1.50 Å R-free 0.204
8BA3 Crystal structure of JAK2 JH2 in complex with Bemcentinib Deposited 2022-10-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H Q8U 1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine × 1 GOL GLYCEROL × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8, 16% PEG4000, 0.2M Na-acetate
Resolution 1.40 Å R-free 0.197
8BA4 Crystal structure of JAK2 JH2-V617F in complex with Bemcentinib Deposited 2022-10-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H, V617F Q8U 1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8, 20% PEG4000, 0.2M Na-acetate
Resolution 2.10 Å R-free 0.274
8BA4 Crystal structure of JAK2 JH2-V617F in complex with Bemcentinib Deposited 2022-10-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 536–812（277 aa）
Mutation：W659A, W777A, F794H, V617F No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8, 20% PEG4000, 0.2M Na-acetate
Resolution 2.10 Å R-free 0.274
8BAB Crystal structure of JAK2 JH2-V617F in complex with CB76 Deposited 2022-10-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W777A, F794H, V617F GOL GLYCEROL × 7 Q8N 6-[(1-methylimidazol-2-yl)sulfanylmethyl]-~{N}4-(3-methylphenyl)-1,3,5-triazine-2,4-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8, 20% PEG4000, 0.2M Na-acetate
Resolution 1.55 Å R-free 0.203
8BAK Crystal structure of JAK2 JH2-V617F in complex with Reversine Deposited 2022-10-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W777A, F794H, V617F GOL GLYCEROL × 5 AD5 N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8, 20% PEG4000, 0.2M Na-acetate
Resolution 1.65 Å R-free 0.207
8BM2 Crystal structure of JAK2 JH1 in complex with gandotinib Deposited 2022-11-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) QQC 3-[(4-chloranyl-2-fluoranyl-phenyl)methyl]-2-methyl-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.2；295 K；1.7 M Na-malonate, 0.1 M Gly-Gly pH 8.2
Resolution 1.50 Å R-free 0.202
8BM2 Crystal structure of JAK2 JH1 in complex with gandotinib Deposited 2022-11-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) QQC 3-[(4-chloranyl-2-fluoranyl-phenyl)methyl]-2-methyl-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.2；295 K；1.7 M Na-malonate, 0.1 M Gly-Gly pH 8.2
Resolution 1.50 Å R-free 0.202
8BPV Crystal structure of JAK2 JH1 in complex with pacritinib Deposited 2022-11-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 6T3 11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.2；295 K；1.6 M Na-malonate, 0.1 M Gly-Gly pH 8.2
Resolution 1.70 Å R-free 0.198
8BPW Crystal structure of JAK2 JH1 in complex with lestaurtinib Deposited 2022-11-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 2V9 Lestaurtinib × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.2；295 K；2 M Na-malonate, 0.1 M Gly-Gly pH 8.2
Resolution 1.80 Å R-free 0.197
8BPW Crystal structure of JAK2 JH1 in complex with lestaurtinib Deposited 2022-11-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 2V9 Lestaurtinib × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.2；295 K；2 M Na-malonate, 0.1 M Gly-Gly pH 8.2
Resolution 1.80 Å R-free 0.197
8BX6 Crystal structure of JAK2 JH1 in complex with cerdulatinib Deposited 2022-12-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) S5I Cerdulatinib × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.2；295 K；0.1 M Gly-Gly pH 8.2, 1.6 M Na-malonate
Resolution 1.50 Å R-free 0.202
8BX9 Crystal structure of JAK2 JH1 in complex with ilginatinib Deposited 2022-12-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) S59 Ilginatinib × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.2；295 K；0.1 M Gly-Gly pH 8.2, 1.6 M Na-malonate
Resolution 1.40 Å R-free 0.223
8BX9 Crystal structure of JAK2 JH1 in complex with ilginatinib Deposited 2022-12-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) S59 Ilginatinib × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.2；295 K；0.1 M Gly-Gly pH 8.2, 1.6 M Na-malonate
Resolution 1.40 Å R-free 0.223
8BXC Crystal structure of JAK2 JH1 in complex with itacitinib Deposited 2022-12-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) S4R Itacitinib × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.2；295 K；0.1 M Gly-Gly pH 8.2, 2 M Na-malonate
Resolution 1.90 Å R-free 0.212
8BXC Crystal structure of JAK2 JH1 in complex with itacitinib Deposited 2022-12-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) S4R Itacitinib × 1 MLI MALONATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.2；295 K；0.1 M Gly-Gly pH 8.2, 2 M Na-malonate
Resolution 1.90 Å R-free 0.212
8BXH Crystal structure of JAK2 JH1 in complex with momelotinib Deposited 2022-12-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 840–1132（293 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) C87 Momelotinib × 1 MLI MALONATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.2；295 K；0.1 M Gly-Gly pH 8.2, 2.1 M Na-malonate
Resolution 1.30 Å R-free 0.168
8C08 Crystal structure of JAK2 JH2-K539L Deposited 2022-12-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 536–812（277 aa）
Chain B 536–812（277 aa）
Mutation：W659A, W777A, F794H, K539L Mutation：W659A, W777A, F794H, K539L ATP ADENOSINE-5'-TRIPHOSPHATE × 2 MG MAGNESIUM ION × 2 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1 M Tris pH 8.0, 20% PEG4000, 0.1 M Mg-acetate, 1 mM ATP, 3 mM MgCl2.
Resolution 2.20 Å R-free 0.259
8C09 Crystal structure of JAK2 JH2-I559F Deposited 2022-12-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H, I559F No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.1 M Tris pH 8.5, 26% PEG4000, 0.2 M Na-acetate
Resolution 1.90 Å R-free 0.257
8C0A Crystal structure of JAK2 JH2-R683S Deposited 2022-12-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H, R683S GOL GLYCEROL × 1 T7I 3,5-diphenyl-2-(trifluoromethyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1 M Tris pH 8.0, 21% PEG4000, 0.1M Na-acetate
Resolution 1.70 Å R-free 0.237
8C0A Crystal structure of JAK2 JH2-R683S Deposited 2022-12-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 536–812（277 aa）
Mutation：W659A, W777A, F794H, R683S GOL GLYCEROL × 1 T7I 3,5-diphenyl-2-(trifluoromethyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1 M Tris pH 8.0, 21% PEG4000, 0.1M Na-acetate
Resolution 1.70 Å R-free 0.237
8EX0 Crystal structure of JAK2 JH2 (pseudokinase domain) in complex with CDK2-IV Deposited 2022-10-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H AQG 4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9.5；277 K；CHES, PEG 3000
Resolution 1.85 Å R-free 0.228
8EX1 Crystal structure of JAK2 JH2 (pseudokinase domain) in complex with Reversine Deposited 2022-10-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H AD5 N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；HEPES, PEG 3350
Resolution 1.50 Å R-free 0.191
8EX2 Crystal structure of JAK2 JH2 (pseudokinase domain) in complex with HTSA3 Deposited 2022-10-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Mutation：W659A, W777A, F794H Q2Q 3,5-diphenyl-2-(trifluoromethyl)-6~{H}-pyrazolo[1,5-a]pyrimidin-7-one × 1 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；HEPES, PEG 10K
Resolution 1.90 Å R-free 0.203
8EYA Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with a JAK2 activation loop phosphopeptide Deposited 2022-10-26 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1000–1015（16 aa） Fragment：residues 1000-1015 of JAK2
Non-standard monomer：Yes (specific site not provided by mmCIF) TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 EDO 1,2-ETHANEDIOL × 1 CL CHLORIDE ION × 3 NA SODIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；281.15 K；25% w/v PEG 3350, 0.2 M NaCl, 0.1 M Tris Cl (pH 8.5)
Resolution 2.10 Å R-free 0.260
8EYA Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with a JAK2 activation loop phosphopeptide Deposited 2022-10-26 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 1000–1015（16 aa） Fragment：residues 1000-1015 of JAK2
Non-standard monomer：Yes (specific site not provided by mmCIF) EDO 1,2-ETHANEDIOL × 1 CL CHLORIDE ION × 1 NA SODIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；281.15 K；25% w/v PEG 3350, 0.2 M NaCl, 0.1 M Tris Cl (pH 8.5)
Resolution 2.10 Å R-free 0.260
8EYB Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with JAK2 activation loop phosphopeptide Deposited 2022-10-26 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 1000–1015（16 aa） Fragment：residues 1000-1015 of JAK2
Non-standard monomer：Yes (specific site not provided by mmCIF) TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；281 K；25% w/v PEG 3350, 0.2 M NaCl, 0.1 M Tris Cl (pH 8.5)
Resolution 2.35 Å R-free 0.243
8EYB Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with JAK2 activation loop phosphopeptide Deposited 2022-10-26 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 1000–1015（16 aa） Fragment：residues 1000-1015 of JAK2
Non-standard monomer：Yes (specific site not provided by mmCIF) TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；281 K；25% w/v PEG 3350, 0.2 M NaCl, 0.1 M Tris Cl (pH 8.5)
Resolution 2.35 Å R-free 0.243
8F88 Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with monophosphorylated JAK2 activation loop phosphopeptide Deposited 2022-11-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 1000–1015（16 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；281 K；25% w/v PEG 3350, 0.2 M NaCl, 0.1 M Tris Cl (pH 8.5)
Resolution 3.10 Å R-free 0.291
8F88 Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with monophosphorylated JAK2 activation loop phosphopeptide Deposited 2022-11-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain F 1000–1015（16 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；281 K；25% w/v PEG 3350, 0.2 M NaCl, 0.1 M Tris Cl (pH 8.5)
Resolution 3.10 Å R-free 0.291
8F88 Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with monophosphorylated JAK2 activation loop phosphopeptide Deposited 2022-11-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain G 1000–1015（16 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；281 K；25% w/v PEG 3350, 0.2 M NaCl, 0.1 M Tris Cl (pH 8.5)
Resolution 3.10 Å R-free 0.291
8G6Z JAK2 crystal structure in complex with Compound 13 Deposited 2023-02-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 837–1132（296 aa）
Chain B 837–1132（296 aa）
Mutation：M1073S, F1076T Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：M1073S, F1076T Non-standard monomer：Yes (specific site not provided by mmCIF) YSI (3R)-3-cyclopentyl-3-[(4M)-4-{5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-pyrazol-1-yl]propanenitrile × 2 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；PEG 3350, ammonium acetate, HEPES
Resolution 2.45 Å R-free 0.281
8G8O The crystal structure of JAK2 in complex with Compound 31 Deposited 2023-02-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 837–1132（296 aa）
Chain B 837–1132（296 aa）
Mutation：M1073S, F1076T Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：M1073S, F1076T Non-standard monomer：Yes (specific site not provided by mmCIF) YT0 [1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile × 2 DMS DIMETHYL SULFOXIDE × 1 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；PEG 3350, ammonium acetate, HEPES
Resolution 2.20 Å R-free 0.231
8G8X X-ray co-crystal structure of compound 27 in with complex JAK2 Deposited 2023-02-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 837–1132（296 aa）
Chain B 837–1132（296 aa）
Mutation：M1073S, F1076T Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：M1073S, F1076T Non-standard monomer：Yes (specific site not provided by mmCIF) YT8 3-cyclopropyl-1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}azetidin-3-ol × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；PEG 3350, ammonium acetate, HEPES
Resolution 1.97 Å R-free 0.236
9ND3 JAK2 pseudokinase domain in complex with diaminotriazole inhibitor Deposited 2025-02-17 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–812（277 aa）
Not recorded A1BW6 N-[(1r,4r)-4-{3-[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]-2,4-difluorophenyl}cyclohexyl]prop-2-enamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；200 mM Sodium Acetate, 100 mM Tris-HCl, 20%(w/v) polyethylene glycol 4000
Resolution 1.62 Å R-free 0.220
9ND5 JAK2 pseudokinase domain in complex with diaminotriazole covalent inhibitor Deposited 2025-02-17 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 536–809（274 aa）
Not recorded A1BXA 4-{[5-amino-1-(3-{[fluorodi(hydroxy)-lambda~4~-sulfanyl]oxy}benzoyl)-1H-1,2,4-triazol-3-yl]amino}benzene-1-sulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；200 mM Sodium Acetate, 100 mM Tris-HCl, 20% polyethylene glycol 4000
Resolution 2.40 Å R-free 0.278

161 other PDB entries and 251 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name JAK2_HUMAN
Isoform —
PDB entities 2
Chains and sequence ranges Author chain B； PDBConstruct 1–16； UniProt 1000–1015

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

SAXS profile for 8exk

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 8exk
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2. Structure Basics 2. Structure Basics

Entry ID entry_id8exk
Deposition date deposition_date2022-10-25
Structure title titleCrystal structure of PTP1B D181A/Q262A phosphatase domain with JAK2 activation loop phosphopeptide
Keywords keywordsPTP1B, JAK/STAT, IRK, SIGNALING PROTEIN; SIGNALING PROTEIN
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier20.05 Å
Radius of gyration Rg (electron density) rg_electron18.84 Å
Forward intensity I(0) i020938700.00
Molecular weight molecular_weight34307.0 kDa
Excluded volume excluded_volume42681 ų
Envelope volume envelope_volume48603 ų
Hydration-shell volume shell_volume21121 ų
Envelope diameter envelope_diameter66.7 Å
Shell Rg shell_rg25.63 Å
Envelope Rg envelope_rg19.21 Å
Shape Rg shape_rg18.85 Å
Total Rg total_rg19.75 Å
Total atoms total_atoms2414
Residues n_residues302
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax64.7 Å
Rg (real space) rg_real19.95 Å
Rg uncertainty (real space) rg_real_error0.29 Å
I(0) (real space) i0_real2.0940e+07
I(0) uncertainty (real space) i0_real_error2.6120e+05
Rg (reciprocal space) rg_reciprocal19.97 Å
I(0) (reciprocal space) i0_reciprocal20940000.0000
Solution quality estimate total_estimate0.8889
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary24.9 Å
Skewness Skewness skewness0.207
Kurtosis Kurtosis kurtosis-0.349
Angular range angular_range— – 0.3950 Å−1
Current regularization parameter α current_alpha0.0001
Highest regularization parameter α highest_alpha4608000.0000
Real-space data points n_real_points71
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.854; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.996
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (4)

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8. Citations (1)

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9. Files and Curves (10)