Tyrosine-protein phosphatase non-receptor type 1
Homo sapiens
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 monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain A； UniProt 1–321 | 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 |
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 3QKQ | 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 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 ligand/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 ligand/ion 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 oligomeric state 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 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 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 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 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 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 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 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 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 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 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 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 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 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 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 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 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 ligand/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 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 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 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 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 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 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 ligand/ion 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 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 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 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 ligand/ion 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 oligomeric state 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 ligand/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 ligand/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 ligand/ion 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 ligand/ion 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 ligand/ion 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 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 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 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 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 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 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 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 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 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 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 ligand/ion 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 ligand/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 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 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 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 ligand/ion 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 ligand/ion 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 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 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 ligand/ion 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 ligand/ion 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 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 ligand/ion 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 ligand/ion 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 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 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 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 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 ligand/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 ligand/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 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 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 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 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 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 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 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 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 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 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 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 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 oligomeric state 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 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 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 ligand/ion 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 |
| 3SME Structure of PTP1B inactivated by H2O2/bicarbonate Deposited 2011-06-27 | Different construct Different mutation/modification 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 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 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 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 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 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 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 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 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 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 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 oligomeric state 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/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 ligand/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 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 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 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 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 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 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 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 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 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 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 ligand/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 ligand/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 ligand/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 ligand/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 ligand/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 ligand/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 ligand/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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/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 ligand/ion 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 ligand/ion 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 ligand/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 ligand/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 ligand/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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 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 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 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 ligand/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 ligand/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 ligand/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 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 ligand/ion 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 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 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 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 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 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 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 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 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 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 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 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 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 ligand/ion 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 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 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 mutation/modification 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 mutation/modification Different oligomeric state 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 |
| 8EXK Crystal structure of PTP1B D181A/Q262A phosphatase domain with JAK2 activation loop phosphopeptide 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 heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
3–299（297 aa）
|
Mutation：D181A/Q262A | 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 |
| 8EXM Crystal structure of PTP1B D181A/Q262A phosphatase domain with a JAK3 activation loop phosphopeptide 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 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 mutation/modification Different oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 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 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 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 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 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 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 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 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 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 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 ligand/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 ligand/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 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 ligand/ion 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 ligand/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 ligand/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 ligand/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 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 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 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 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 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 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 ligand/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 ligand/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 ligand/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 ligand/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 1–321； UniProt 1–321 |
