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1i8g

SOLUTION STRUCTURE OF PIN1 WW DOMAIN COMPLEXED WITH CDC25 PHOSPHOTHREONINE PEPTIDE

Method: SOLUTION NMR Dmax: 47.6 Å Quality: REASONABLE
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1. Protein Identity and Related Structures Protein Identity & Related Structures

M-PHASE INDUCER PHOSPHATASE 3

OrganismNot specified

UniProt P30311

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain A； UniProt 63–72 Fragment：RESIDUES 63-72 Non-standard monomer：Yes (specific site not provided by mmCIF) PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1 × 1 （Q13526） SOLUTION NMR NMR measurement conditions：pH 6.4；285 K；Ionic strength (raw mmCIF value) 100 mM NaCl；Pressure ambient NMR sample composition：sample of 1mM WW domain / 4.5 mM Cdc25 ligand buffer of 50 mM deutered Tris-D2O, pH 6.4, 100 mM NaCl | 90% H2O/10% D2O Resolution not provided

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.

No other PDB entry for the same UniProt protein was found.

View Construct and Data Evidence
UniProt name MPIP3_XENLA
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 1–10； UniProt 63–72

PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1

OrganismNot specified

UniProt Q13526

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain B； UniProt 6–44 Fragment：WW DOMAIN (RESIDUES 6-44) M-PHASE INDUCER PHOSPHATASE 3 × 1 （P30311） SOLUTION NMR NMR measurement conditions：pH 6.4；285 K；Ionic strength (raw mmCIF value) 100 mM NaCl；Pressure ambient NMR sample composition：sample of 1mM WW domain / 4.5 mM Cdc25 ligand buffer of 50 mM deutered Tris-D2O, pH 6.4, 100 mM NaCl | 90% H2O/10% D2O Resolution not provided

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 1I8G Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1F8A STRUCTURAL BASIS FOR THE PHOSPHOSERINE-PROLINE RECOGNITION BY GROUP IV WW DOMAINS Deposited 2000-06-29 Different construct Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 1–163（163 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；100 mM MOPSO-Na+, 28% PEG 8000, 2 mM DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
Resolution 1.84 Å R-free 0.271
1I6C SOLUTION STRUCTURE OF PIN1 WW DOMAIN Deposited 2001-03-02 Different oligomeric state Different experimental conditions Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 6–44（39 aa） Fragment：WW DOMAIN (RESIDUES 6-44)
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.4；285 K；Ionic strength (raw mmCIF value) 100 mM NaCl；Pressure ambient
NMR sample composition 1mM sample of WW domain in a buffer of 50 mM deutered Tris-HCl, pH 6.4, 100 mM NaCl | 90% H2O/10% D2O
Resolution not provided
1I8H SOLUTION STRUCTURE OF PIN1 WW DOMAIN COMPLEXED WITH HUMAN TAU PHOSPHOTHREONINE PEPTIDE Deposited 2001-03-14 Different experimental conditions Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 6–44（39 aa） Fragment：WW DOMAIN (RESIDUES 6-44)
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.4；285 K；Ionic strength (raw mmCIF value) 100 mM NaCl；Pressure ambient
NMR sample composition sample of 1mM Pin1 WW domain / 11mM tau ligand buffer of 50 mM deutered Tris-D2O, pH 6.4, 100 mM NaCl | 90% H2O/10% D2O
Resolution not provided
1NMV Solution structure of human Pin1 Deposited 2003-01-11 Different construct Different oligomeric state Different experimental conditions Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.6；300 K；Ionic strength (raw mmCIF value) n.c.；Pressure ambient
NMR measurement conditions pH 6.6；300 K；Ionic strength (raw mmCIF value) n.c.；Pressure ambient
NMR measurement conditions pH 6.6；300 K；Ionic strength (raw mmCIF value) n.c.；Pressure ambient
NMR sample composition 0.6-0.8mM Pin1 U-15N,13C; 50mM phosphate buffer, 1mM DTT, 5mM EDTA, 50-100mM Na sulfate | 90% H2O/10% D2O
NMR sample composition ~0.2mM Pin1 U-15N,13C; 50mM phosphate buffer, 1mM DTT, 5mM EDTA, 50-100mM Na sulfate | 100% D2O
NMR sample composition 0.6mM Pin1 U-15N,13C;50mM Tris/HCl buffer, 1mM DTT, 5mM EDTA | 90% H2O/10% D2O
Resolution not provided
1NMW Solution structure of the PPIase domain of human Pin1 Deposited 2003-01-12 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 50–163（114 aa） Fragment：PPIase domain (residues 50-163)
Not recorded SO4 SULFATE ION × 1 SOLUTION NMR
NMR measurement conditions pH 6.6；300 K；Ionic strength (raw mmCIF value) n.c.；Pressure ambient
NMR measurement conditions pH 6.6；300 K；Ionic strength (raw mmCIF value) n.c.；Pressure ambient
NMR measurement conditions pH 6.6；300 K；Ionic strength (raw mmCIF value) n.c.；Pressure ambient
NMR measurement conditions pH 6.6；300 K；Ionic strength (raw mmCIF value) n.c.；Pressure ambient
NMR sample composition 0.6-0.8mM Pin1(PPIase) U-15N,13C; 50mM phosphate buffer, 1mM DTT, 5mM EDTA, 50-100mM Na sulphate | 90% H2O/10% D2O
NMR sample composition ~0.1-0.2mM Pin1(PPIas) U-15N,13C; 50mM phosphate buffer, 1mM DTT, 5mM EDTA, 50-100mM Na sulphate | 100% D2O
NMR sample composition 0.6-0.8mM Pin1(PPIase) U-15N,13C;50mM Tris/HCl buffer, 1mM DTT, 5mM EDTA | 90% H2O/10% D2O
NMR sample composition 0.8mM Pin1(PPIase); 50mM phosphate buffer, 1mM DTT, 5mM EDTA, 50-100mM Na sulphate | 90% H2O/10% D2O
Resolution not provided
1PIN PIN1 PEPTIDYL-PROLYL CIS-TRANS ISOMERASE FROM HOMO SAPIENS Deposited 1998-06-21 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–163（163 aa）
Not recorded ALA ALANINE × 2 PRO PROLINE × 2 SO4 SULFATE ION × 2 1PG 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；277 K；PROTEIN WAS CRYSTALLIZED AT 4 DEGREES CELSIUS FROM 2.4 M (NH4)2SO4, 1% (V/V) PEG 400, 0.1 M NA-HEPES, PH 7.5. PRIOR TO DATA COLLECTION, THE CRYSTALS WERE TRANSFERRED TO SOLUTIONS OF 40 % (V/V) PEG 400, 0.1 M NA-HEPES, PH 7.5 CONTAINING 0.05 M ALANINE-PROLINE DIPEPTIDE., temperature 277K
Resolution 1.35 Å R-free 0.266
1ZCN human Pin1 Ng mutant Deposited 2005-04-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：S19N PO4 PHOSPHATE ION × 1 1PE PENTAETHYLENE GLYCOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；2M Ammonium Sulfate, 1% PEG400, 100mM HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.90 Å R-free 0.269
2F21 human Pin1 Fip mutant Deposited 2005-11-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa） Fragment：WW domain
Mutation：R17A, S18D, S19 deletion 1PE PENTAETHYLENE GLYCOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；278 K；2.0M Ammonium Sulfate, 100mM HEPES 7.5, 0.2M NaCl. cross-seeding with wild-type Pin1 crystal, VAPOR DIFFUSION, HANGING DROP, temperature 278K
Resolution 1.50 Å R-free 0.248
2ITK human Pin1 bound to D-PEPTIDE Deposited 2006-10-19 Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–163（163 aa）
Mutation：R14A PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；2M Ammonium Sulfate, 1% PEG400, 100mM HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP
Resolution 1.45 Å R-free 0.235
2KBU NMR solution structure of Pin1 WW domain mutant with beta turn mimic at position 12 Deposited 2008-12-08 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 6–39（34 aa） Fragment：UNP residues 6-39
Mutation：W34F Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 7；288.2 K；Ionic strength (raw mmCIF value) 0；Pressure ambient
NMR sample composition 0.446 mM WW domain, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 0.447 mM WW domain, 100% D2O | 100% D2O
Resolution not provided
2KCF The NMR solution structure of the isolated Apo Pin1 WW domain Deposited 2008-12-19 Different construct Different oligomeric state Different experimental conditions Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 6–39（34 aa）
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.2；278 K；Ionic strength (raw mmCIF value) 0；Pressure ambient
NMR sample composition mM PIN1, 50 mM potassium phosphate-2, 0.02% v/v sodium azide-3, trace % DSS-4, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition mM PIN1, 50 mM potassium phosphate-6, 0.02% v/v sodium azide-7, trace % DSS-8, 100% D2O | 100% D2O
Resolution not provided
2LB3 Structure of the WW domain of PIN1 in complex with a human phosphorylated Smad3 derived peptide Deposited 2011-03-22 Different construct Different experimental conditions Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 6–41（36 aa） Fragment：residues 6-41
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 7；285 K；Ionic strength (raw mmCIF value) 0.420；Pressure ambient
NMR sample composition 1 mM NEDD4LWW3, 3 mM SMAD3, 20 mM sodium phosphate, 100 mM sodium chloride, 2 mM sodium azide, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 1 mM [U-100% 15N] NEDD4LWW3, 3 mM SMAD3, 20 mM sodium phosphate, 100 mM sodium chloride, 2 mM sodium azide, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 1 mM [U-100% 13C; U-100% 15N] NEDD4LWW3, 3 mM SMAD3, 20 mM sodium phosphate, 100 mM sodium chloride, 2 mM sodium azide, 90% H2O/10% D2O | 90% H2O/10% D2O
Resolution not provided
2M8I Structure of Pin1 WW domain Deposited 2013-05-22 Different construct Different oligomeric state Different experimental conditions Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–39（39 aa）
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 7.5；291 K；Ionic strength (raw mmCIF value) 0.05；Pressure ambient
NMR sample composition 25 mM HEPES, 50 mM sodium chloride, 1 mM DTT, 90% H2O/10% D2O | 90% H2O/10% D2O
Resolution not provided
2M8J Structure of Pin1 WW domain phospho-mimic S16E Deposited 2013-05-22 Different construct Different oligomeric state Different experimental conditions Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–39（39 aa）
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 7.5；291 K；Ionic strength (raw mmCIF value) 0.05；Pressure ambient
NMR sample composition 25 mM HEPES, 50 mM sodium chloride, 1 mM DTT, 90% H2O/10% D2O | 90% H2O/10% D2O
Resolution not provided
2M9E NMR solution structure of Pin1 WW domain mutant 5-1 Deposited 2013-06-07 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 6–15（10 aa） Fragment：modified WW domain (UNP residues 6-39, see remark 999)
Chain A 22–39（18 aa） Fragment：modified WW domain (UNP residues 6-39, see remark 999)
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.5；285 K；Ionic strength (raw mmCIF value) 0.08；Pressure ambient
NMR sample composition 500 uM WW domain, 50 mM sodium phosphate, 90% H2O/10% D2O | 90% H2O/10% D2O
Resolution not provided
2M9F NMR solution structure of Pin1 WW domain mutant 5-1g Deposited 2013-06-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 6–15（10 aa） Fragment：modified WW domain (UNP residues 6-39, see remark 999)
Chain A 22–39（18 aa） Fragment：modified WW domain (UNP residues 6-39, see remark 999)
Not recorded NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 SOLUTION NMR
NMR measurement conditions pH 6.5；285 K；Ionic strength (raw mmCIF value) 0.08；Pressure ambient
NMR sample composition 500 uM Pin WW Domain Peptide, 50 mM sodium phosphate, 90% H2O/10% D2O | 90% H2O/10% D2O
Resolution not provided
2M9I NMR solution structure of Pin1 WW domain variant 6-1 Deposited 2013-06-10 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 6–39（34 aa） Fragment：MODIFIED WW DOMAIN (UNP RESIDUES 6-39)
Mutation：S11F, S14N, R16T, W29F No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.5；285 K；Ionic strength (raw mmCIF value) 0.08；Pressure ambient
NMR sample composition 500 uM Pin WW Domain Peptide, 50 mM sodium phosphate, 90% H2O/10% D2O | 90% H2O/10% D2O
Resolution not provided
2M9J NMR solution structure of Pin1 WW domain mutant 6-1g Deposited 2013-06-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 6–39（34 aa） Fragment：MODIFIED WW DOMAIN (UNP RESIDUES 6-39)
Mutation：S11F, S14N, R16T, W29F NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 SOLUTION NMR
NMR measurement conditions pH 6.5；285 K；Ionic strength (raw mmCIF value) 0.08；Pressure ambient
NMR sample composition 500 uM Pin WW Domain Peptide, 50 mM sodium phosphate, 90% H2O/10% D2O | 90% H2O/10% D2O
Resolution not provided
2N1O PIN1 WW domain in complex with a phosphorylated CPEB1 derived peptide Deposited 2015-04-13 Different construct Different experimental conditions Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 7–39（33 aa） Fragment：UNP residues 7-39
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 7；285 K；Pressure ambient
NMR sample composition 1 mM Pin1, 3 mM CPEB1, 10 % [U-100% 2H] D2O, 20 mM [U-100% 2H] TRIS, 130 mM sodium chloride, 90% H2O/10% D2O | 90% H2O/10% D2O
Resolution not provided
2Q5A human Pin1 bound to L-PEPTIDE Deposited 2007-05-31 Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–163（163 aa）
Mutation：R14A 16P 3,6,9,12,15,18-HEXAOXAICOSANE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；M Ammonium Sulfate, 1% PEG400, 100mM HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.50 Å R-free 0.252
2RUC Solution structure of the peptidyl prolyl cis-trans isomerase domain of human Pin1 with sulfate ion Deposited 2014-03-25 Different construct Different oligomeric state Different experimental conditions Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 51–163（113 aa） Fragment：UNP RESIDUES 51-163
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.6；299 K；Ionic strength (raw mmCIF value) 100；Pressure ambient
NMR sample composition 0.8 mM [U-13C; U-15N] wild type hPin1 PPIase domain-1, 100 mM sodium sulfate-2, 50 mM sodium phosphate-3, 5 mM EDTA-4, 1 mM DTT-5, 0.03 % sodium azide-6, H2O | 94.12% H2O, 5.88% D2O
Resolution not provided
2RUD Solution structure of the peptidyl prolyl cis-trans isomerase domain of C113D mutant human Pin1 with sulfate ion Deposited 2014-03-25 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 51–163（113 aa） Fragment：UNP RESIDUES 51-163
Mutation：C113D No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.6；299 K；Ionic strength (raw mmCIF value) 100；Pressure ambient
NMR sample composition 0.8 mM [U-13C; U-15N] C113D mutant hPin1 PPIase domain-1, 100 mM sodium sulfate-2, 50 mM sodium phosphate-3, 5 mM EDTA-4, 1 mM DTT-5, 0.03 % sodium azide-6, H2O | 94.12% H2O, 5.88% D2O
Resolution not provided
2RUQ solution structure of human Pin1 PPIase mutant C113A Deposited 2015-01-20 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 51–163（113 aa） Fragment：UNP residues 51-163
Mutation：C113A No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.6；299 K；Ionic strength (raw mmCIF value) 150；Pressure ambient
NMR sample composition 100 mM sodium sulfate-1, 50 mM sodium phosphate-2, 5 mM EDTA-3, 6 % [U-2H] D2O-4, 94 % H2O-5, 1 mM DTT-6, 0.03 % NaN3-7, 94% H2O/6% D2O | 94% H2O/6% D2O
Resolution not provided
2RUR Solution structure of Human Pin1 PPIase C113S mutant Deposited 2015-01-20 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 51–163（113 aa） Fragment：UNP residues 51-163
Mutation：C113S No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.6；299 K；Ionic strength (raw mmCIF value) 150；Pressure ambient
NMR sample composition 100 mM sodium sulfate-1, 50 mM sodium phosphate-2, 6 % [U-2H] D2O-3, 94 % H2O-4, 5 mM EDTA-5, 1 mM DTT-6, 0.03 % NaN3-7, 94% H2O/6% D2O | 94% H2O/6% D2O
Resolution not provided
2XP3 DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION Deposited 2010-08-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：YES 12P DODECAETHYLENE GLYCOL × 1 B21 5-(2-METHOXYPHENYL)-2-FUROIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；2.2M AMMONIUM SULPHATE, 0.1M HEPES BUFFER, 1% PEG 400, 5MM DTT, PH 7.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277.0K
Resolution 2.00 Å R-free 0.254
2XP4 DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION Deposited 2010-08-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：YES 12P DODECAETHYLENE GLYCOL × 1 G14 2-phenyl-1H-imidazole-4-carboxylic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；2.2M AMMONIUM SULPHATE, 0.1M HEPES BUFFER, 1% PEG 400, 5MM DTT, PH 7.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277.0K
Resolution 1.80 Å R-free 0.229
2XP5 DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION Deposited 2010-08-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：YES 12P DODECAETHYLENE GLYCOL × 1 4FF 5-METHYL-2-PHENYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；2.2M AMMONIUM SULPHATE, 0.1M HEPES BUFFER, 1% PEG 400, 5MM DTT, PH 7.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277.0K
Resolution 1.90 Å R-free 0.232
2XP6 DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION Deposited 2010-08-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：YES 12P DODECAETHYLENE GLYCOL × 1 4G2 2-(3-CHLORO-PHENYL)-5-METHYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；2.2M AMMONIUM SULPHATE, 0.1M HEPES BUFFER, 1% PEG 400, 5MM DTT, PH 7.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277.0K
Resolution 1.90 Å R-free 0.271
2XP7 DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION Deposited 2010-08-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：YES 4F8 2-PHENYL-1H-IMIDAZOLE-4,5-DICARBOXYLIC ACID × 1 12P DODECAETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；2.2M AMMONIUM SULPHATE, 0.1M HEPES BUFFER, 1% PEG 400, 5MM DTT, PH 7.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277.0K
Resolution 2.00 Å R-free 0.270
2XP8 DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION Deposited 2010-08-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：YES 12P DODECAETHYLENE GLYCOL × 1 4FY 4-(MORPHOLIN-4-YLCARBONYL)-2-PHENYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；2.2M AMMONIUM SULPHATE, 0.1M HEPES BUFFER, 1% PEG 400, 5MM DTT, PH 7.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277.0K
Resolution 2.10 Å R-free 0.315
2XP9 DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION Deposited 2010-08-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：YES 12P DODECAETHYLENE GLYCOL × 1 4G8 4-[BENZYL(CARBOXYMETHYL)CARBAMOYL]-2-PHENYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；2.2M AMMONIUM SULPHATE, 0.1M HEPES BUFFER, 1% PEG 400, 5MM DTT, PH 7.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277.0K
Resolution 1.90 Å R-free 0.240
2XPA DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION Deposited 2010-08-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：YES 12P DODECAETHYLENE GLYCOL × 1 4G5 4-[(2-amino-2-oxoethyl)(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；2.2M AMMONIUM SULPHATE, 0.1M HEPES BUFFER, 1% PEG 400, 5MM DTT, PH 7.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277.0K
Resolution 1.90 Å R-free 0.257
2XPB DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION Deposited 2010-08-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：YES 12P DODECAETHYLENE GLYCOL × 1 4GE 5-[BENZYL(METHYL)CARBAMOYL]-2-(3-CHLOROPHENYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；2.2M AMMONIUM SULPHATE, 0.1M HEPES BUFFER, 1% PEG 400, 5MM DTT, PH 7.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277.0K
Resolution 2.00 Å R-free 0.277
2ZQS Crystal structure of a mutant PIN1 PEPTIDYL-PROLYL CIS-TRANS ISOMERASE Deposited 2008-08-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：C113A SO4 SULFATE ION × 1 1PG 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；278 K；pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 278K
Resolution 1.90 Å R-free 0.284
2ZQT Crystal structure of a mutant PIN1 PEPTIDYL-PROLYL CIS-TRANS ISOMERASE Deposited 2008-08-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：'M130A SO4 SULFATE ION × 1 1PG 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；278 K；pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 278K
Resolution 1.46 Å R-free 0.269
2ZQU Crystal structure of a mutant PIN1 PEPTIDYL-PROLYL CIS-TRANS ISOMERASE Deposited 2008-08-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：W34A SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；278 K；pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 278K
Resolution 2.50 Å R-free 0.290
2ZQV Crystal structure of a mutant PIN1 PEPTIDYL-PROLYL CIS-TRANS ISOMERASE Deposited 2008-08-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：F25A SO4 SULFATE ION × 1 1PG 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；278 K；pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 278K
Resolution 2.50 Å R-free 0.303
2ZR4 Crystal structure of a mutant PIN1 peptidyl-prolyl cis-trans isomerase Deposited 2008-08-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：S32A 1PG 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；278 K；2.5M ammonium sulfate, 100mM HEPES-NA(pH7.5), 2% PEG400, 2mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 278K
Resolution 2.00 Å R-free 0.266
2ZR5 Crystal structure of a mutant PIN1 peptidyl-prolyl cis-trans isomerase Deposited 2008-08-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：K63A SO4 SULFATE ION × 1 1PG 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；278 K；2.5M ammonium sulfate, 100mM HEPES-NA(pH7.5), 2% PEG400, 2mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 278K
Resolution 2.60 Å R-free 0.300
2ZR6 Crystal structure of a mutant PIN1 peptidyl-prolyl cis-trans isomerase Deposited 2008-08-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：R14A SO4 SULFATE ION × 1 1PG 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；278 K；2.5M ammonium sulfate, 100mM HEPES-NA(pH7.5), 2% PEG400, 2mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 278K
Resolution 3.20 Å R-free 0.316
3I6C Structure-Based Design of Novel PIN1 Inhibitors (II) Deposited 2009-07-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 45–163（119 aa） Fragment：UNP residues 45-163
Mutation：K77Q, K82Q GIA 3-fluoro-N-(naphthalen-2-ylcarbonyl)-D-phenylalanine × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；286 K；0.2M ammonium sulfate, 0.9M Na Citrate, 5mM TCEP, 100mM HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 286K
Resolution 1.30 Å R-free 0.214
3I6C Structure-Based Design of Novel PIN1 Inhibitors (II) Deposited 2009-07-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 45–163（119 aa） Fragment：UNP residues 45-163
Mutation：K77Q, K82Q GIA 3-fluoro-N-(naphthalen-2-ylcarbonyl)-D-phenylalanine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；286 K；0.2M ammonium sulfate, 0.9M Na Citrate, 5mM TCEP, 100mM HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 286K
Resolution 1.30 Å R-free 0.214
3IK8 Structure-Based Design of Novel PIN1 Inhibitors (I) Deposited 2009-08-05 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 45–163（119 aa） Fragment：UNP residues 45-163, PIN1 PPIASE DOMAIN
Mutation：K77Q,K82Q No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；286 K；0.2M ammonium sulfate, 0.9M Na Citrate, 5mM TCEP, 100mM HEPES, , pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 286K
Resolution 1.85 Å
3IK8 Structure-Based Design of Novel PIN1 Inhibitors (I) Deposited 2009-08-05 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 45–163（119 aa） Fragment：UNP residues 45-163, PIN1 PPIASE DOMAIN
Mutation：K77Q,K82Q No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；286 K；0.2M ammonium sulfate, 0.9M Na Citrate, 5mM TCEP, 100mM HEPES, , pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 286K
Resolution 1.85 Å
3IKD Structure-Based Design of Novel PIN1 Inhibitors (I) Deposited 2009-08-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 45–163（119 aa） Fragment：UNP residues 45-163, PIN1 PPIASE DOMAIN
Mutation：K77Q,K82Q J9Z (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-phenylpropyl phosphate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；286 K；0.2M ammonium sulfate, 0.9M Na Citrate, 5mM TCEP, 100mM HEPES: Compound @ 500uM soaked into apo crystal for 60hrs. , pH 8.0 , VAPOR DIFFUSION, HANGING DROP, temperature 286K
Resolution 2.00 Å R-free 0.203
3IKD Structure-Based Design of Novel PIN1 Inhibitors (I) Deposited 2009-08-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 45–163（119 aa） Fragment：UNP residues 45-163, PIN1 PPIASE DOMAIN
Mutation：K77Q,K82Q J9Z (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-phenylpropyl phosphate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；286 K；0.2M ammonium sulfate, 0.9M Na Citrate, 5mM TCEP, 100mM HEPES: Compound @ 500uM soaked into apo crystal for 60hrs. , pH 8.0 , VAPOR DIFFUSION, HANGING DROP, temperature 286K
Resolution 2.00 Å R-free 0.203
3IKG Structure-Based Design of Novel PIN1 Inhibitors (I) Deposited 2009-08-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 45–163（119 aa） Fragment：UNP residues 45-163, PIN1 PPIASE DOMAIN
Mutation：K77Q,K82Q J8Z (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-(3-methylphenyl)propyl phosphate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；286 K；0.2M ammonium sulfate, 0.9M Na Citrate, 5mM TCEP, 100mM HEPES: Compound @ 500uM soaked into apo crystal for 60hrs. , pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 286K
Resolution 1.86 Å
3IKG Structure-Based Design of Novel PIN1 Inhibitors (I) Deposited 2009-08-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 45–163（119 aa） Fragment：UNP residues 45-163, PIN1 PPIASE DOMAIN
Mutation：K77Q,K82Q J8Z (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-(3-methylphenyl)propyl phosphate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；286 K；0.2M ammonium sulfate, 0.9M Na Citrate, 5mM TCEP, 100mM HEPES: Compound @ 500uM soaked into apo crystal for 60hrs. , pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 286K
Resolution 1.86 Å
3JYJ Structure-Based Design of Novel PIN1 Inhibitors (II) Deposited 2009-09-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 45–163（119 aa） Fragment：UNP residues 45-163, PIN1 PPIASE DOMAIN
Mutation：K77Q, K82Q JZI (2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent-4-enoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；286 K；0.2M ammonium sulfate, 0.9M Na Citrate, 5mM TCEP, 100mM HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 286K
Resolution 1.87 Å R-free 0.258
3JYJ Structure-Based Design of Novel PIN1 Inhibitors (II) Deposited 2009-09-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 45–163（119 aa） Fragment：UNP residues 45-163, PIN1 PPIASE DOMAIN
Mutation：K77Q, K82Q JZI (2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent-4-enoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；286 K；0.2M ammonium sulfate, 0.9M Na Citrate, 5mM TCEP, 100mM HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 286K
Resolution 1.87 Å R-free 0.258
3KAB Structure-guided design of alpha-amino acid-derived Pin1 inhibitors Deposited 2009-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：R14A 12P DODECAETHYLENE GLYCOL × 1 SO4 SULFATE ION × 1 4BL 6-methyl-1H-indole-2-carboxylic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；2.2M Ammonium sulphate, 0.1M HEPES buffer, 1% PEG 400, 5mM DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.19 Å R-free 0.257
3KAC Structure-guided design of alpha-amino acid-derived Pin1 inhibitors Deposited 2009-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 45–163（119 aa） Fragment：RESIDUES 45-163, PIN1 PPIASE DOMAIN
Mutation：K77Q, K82Q 4BX 3-(1H-benzimidazol-2-yl)propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；1.8M Ammonium citrate, 0.1M Tris buffer, 5mM DTT, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.00 Å R-free 0.249
3KAC Structure-guided design of alpha-amino acid-derived Pin1 inhibitors Deposited 2009-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 45–163（119 aa） Fragment：RESIDUES 45-163, PIN1 PPIASE DOMAIN
Mutation：K77Q, K82Q 4BX 3-(1H-benzimidazol-2-yl)propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；1.8M Ammonium citrate, 0.1M Tris buffer, 5mM DTT, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.00 Å R-free 0.249
3KAD Structure-guided design of alpha-amino acid-derived Pin1 inhibitors Deposited 2009-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：R14A, Q131A 4C0 3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanine × 1 12P DODECAETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；2.2M Ammonium sulphate, 0.1M HEPES buffer, 1% PEG 400, 5mM DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.95 Å R-free 0.248
3KAF Structure-guided design of alpha-amino acid-derived Pin1 inhibitors Deposited 2009-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：R14A, Q131A 4D9 3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbonyl)-D-alanine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；2.2M Ammonium sulphate, 0.1M HEPES buffer, 1% PEG 400, 5mM DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.30 Å R-free 0.312
3KAG Structure-guided design of alpha-amino acid-derived Pin1 inhibitors Deposited 2009-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：R14A 4D7 3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbonyl]-D-alanine × 1 12P DODECAETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；2.2M Ammonium sulphate, 0.1M HEPES buffer, 1% PEG 400, 5mM DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.90 Å R-free 0.255
3KAH Structure-guided design of alpha-amino acid-derived Pin1 inhibitors Deposited 2009-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：R14A 12P DODECAETHYLENE GLYCOL × 1 4DH 3-(1H-benzimidazol-2-yl)-N-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-D-alanine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；2.2M Ammonium sulphate, 0.1M HEPES buffer, 1% PEG 400, 5mM DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.30 Å R-free 0.274
3KAI Structure-guided design of alpha-amino acid-derived Pin1 inhibitors Deposited 2009-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：R14A 12P DODECAETHYLENE GLYCOL × 1 4FI (2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-3-naphthalen-2-yl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；2.2M Ammonium sulphate, 0.1M HEPES buffer, 1% PEG 400, 5mM DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.90 Å R-free 0.254
3KCE Structure-guided design of alpha-amino acid-derived Pin1 inhibitors Deposited 2009-10-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：R14A 12P DODECAETHYLENE GLYCOL × 1 4BY 5-methyl-1H-indole-2-carboxylic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；2.2M Ammonium sulphate, 0.1M HEPES buffer, 1% PEG 400, 5mM DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.90 Å R-free 0.254
3NTP Human Pin1 complexed with reduced amide inhibitor Deposited 2010-07-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：R14A RZD (2R)-2-(acetylamino)-3-[(2S)-2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}pyrrolidin-1-yl]propyl dihydrogen phosphate × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；2M Ammonium Sulfate, 1% PEG400, 100mM HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K
Resolution 1.76 Å R-free 0.266
3ODK Discovery of cell-active phenyl-imidazole Pin1 inhibitors by structure-guided fragment evolution Deposited 2010-08-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：R14A PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL × 1 ODK 3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；2.2M Ammonium sulphate, 0.1M HEPES buffer, 1% PEG 400, 5mM DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K
Resolution 2.30 Å R-free 0.335
3OOB Structural and functional insights of directly targeting Pin1 by Epigallocatechin-3-gallate Deposited 2010-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：R14A SO4 SULFATE ION × 1 PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL × 3 KDH (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；2.2-2.7M Ammonium Sulfate, 1% PEG400, 1mM Dithiothreitol, 100mM HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.89 Å R-free 0.232
3TC5 Selective targeting of disease-relevant protein binding domains by O-phosphorylated natural product derivatives Deposited 2011-08-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa） Fragment：Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Mutation：R14A 3T5 (11alpha,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate × 1 P6G HEXAETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；2.2M Ammonium sulphate, 0.1M HEPES buffer, 1% PEG 400,pH 7.5, vapor diffusion, sitting drop, temperature 277K, VAPOR DIFFUSION, SITTING DROP
Resolution 1.40 Å R-free 0.211
3TCZ Human Pin1 bound to cis peptidomimetic inhibitor Deposited 2011-08-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 6–163（158 aa） Fragment：UNP residues 6-163
Mutation：R14A R2Z N~2~-({(1R,2Z)-2-[(2R)-2-(formylamino)-3-(phosphonooxy)propylidene]cyclopentyl}carbonyl)-L-argininamide × 1 PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；1.9-2.2 M ammonium sulfate, 1% PEG400 at pH 7.5 in 50 mM HEPES buffer, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.10 Å R-free 0.265
3TDB Human Pin1 bound to trans peptidomimetic inhibitor Deposited 2011-08-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 6–163（158 aa） Fragment：UNP residues 6-163
Mutation：R14A 3TB N-[(1E,2R)-1-[(2R)-2-{[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}cyclopentylidene]-3-(phosphonooxy)propan-2-yl]-L-phenylalaninamide × 1 PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；1.9-2.2 M ammonium sulfate, 1% PEG400 at pH 7.5 in 50 mM HEPES buffer, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.27 Å R-free 0.256
3WH0 Structure of Pin1 Complex with 18-crown-6 Deposited 2013-08-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：R14A SO4 SULFATE ION × 1 O4B 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE × 2 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；2.0-2.5M ammonium sulfate, 0.1M HEPES (pH 7.5), 1mM DTT, 25mM crown ether, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.60 Å R-free 0.247
4GWT Structure of racemic Pin1 WW domain cocrystallized with DL-malic acid Deposited 2012-09-03 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 6–39（34 aa） Fragment：WW domain from Pin1, (6-39)
Not recorded LMR (2S)-2-hydroxybutanedioic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；Peptide stock at 5 mg/mL (2.5 mg/mL L-peptide + 2.5 mg/L D-peptide), crystallized from 2.1 M DL-malic acid pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.25 Å R-free 0.260
4GWV Structure of racemic Pin1 WW domain cocrystallized with tri-ammonium citrate Deposited 2012-09-03 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 6–39（34 aa） Fragment：WW domain from Pin1, (6-39)
Not recorded FLC CITRATE ANION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；Peptide stock at 5 mg/mL (2.5 mg/mL L-peptide + 2.5 mg/L D-peptide), crystallized from 1.8 M tri-ammonium citrate pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 3.05 Å R-free 0.269
4QIB Oxidation-Mediated Inhibition of the Peptidyl-Prolyl Isomerase Pin1 Deposited 2014-05-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 7–163（157 aa）
Mutation：R14A Non-standard monomer：Yes (specific site not provided by mmCIF) PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL × 1 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；277 K；20 mg/mL protein, 2.0 to 2.4 M ammonium sulfate, 1% poly(ethylene glycol) 400, 100 mM Hepes, 10 mM H2O2, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.86 Å R-free 0.185
4TNS Structure of Pin1 PPIase domain bound with all-trans retinoic acid Deposited 2014-06-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 43–163（121 aa） Fragment：UNP residues 43-163
Mutation：K77Q, K82Q REA RETINOIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；297 K；0.2 M ammonium sulfate, 0.1 M HEPES pH7-8.5 and 0.9 M-1.4 M sodium citrate
Resolution 1.33 Å R-free 0.187
4TNS Structure of Pin1 PPIase domain bound with all-trans retinoic acid Deposited 2014-06-04 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 43–163（121 aa） Fragment：UNP residues 43-163
Mutation：K77Q, K82Q No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；297 K；0.2 M ammonium sulfate, 0.1 M HEPES pH7-8.5 and 0.9 M-1.4 M sodium citrate
Resolution 1.33 Å R-free 0.187
4TYO PPIase in complex with a non-phosphate small molecule inhibitor. Deposited 2014-07-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 45–163（119 aa） Fragment：PPIase Domain, UNP residues 45-163
Mutation：K77Q, K82Q 39X 3-(6-fluoro-1H-benzimidazol-2-yl)-N-(naphthalen-2-ylcarbonyl)-D-alanine × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；286 K；10mM DTT, 100mM Hepes, 0.1% (v/v) NP-40, 1.6M NaCitrate. Compound in 5%DMSO soaked in to apo crystals @ 250uM.
Resolution 1.75 Å R-free 0.211
4TYO PPIase in complex with a non-phosphate small molecule inhibitor. Deposited 2014-07-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 45–163（119 aa） Fragment：PPIase Domain, UNP residues 45-163
Mutation：K77Q, K82Q 39X 3-(6-fluoro-1H-benzimidazol-2-yl)-N-(naphthalen-2-ylcarbonyl)-D-alanine × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；286 K；10mM DTT, 100mM Hepes, 0.1% (v/v) NP-40, 1.6M NaCitrate. Compound in 5%DMSO soaked in to apo crystals @ 250uM.
Resolution 1.75 Å R-free 0.211
4U84 Human Pin1 with S-hydroxyl-cysteine 113 Deposited 2014-08-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 15P POLYETHYLENE GLYCOL (N=34) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1 M HEPES pH7.5 1 % PEG400 1.2-1.5M Ammonium sulfate
Resolution 1.78 Å R-free 0.224
4U85 Human Pin1 with cysteine sulfinic acid 113 Deposited 2014-08-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 15P POLYETHYLENE GLYCOL (N=34) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；50mM HEPES pH 7.5 1% PEG400 1.2-1.5M Ammonium sulfate
Resolution 1.70 Å R-free 0.245
4U86 Human Pin1 with cysteine sulfonic acid 113 Deposited 2014-08-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 1PG 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；50mM HEPES7.5 1% PEG400 1.2-1.5M Ammonium Sulfate
Resolution 1.60 Å R-free 0.231
5B3W Crystal structure of hPin1 WW domain (5-15) fused with maltose-binding protein in C2221 form Deposited 2016-03-17 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 5–15（11 aa） Fragment：UNP(Q13526) residues 5-15,UNP(P0AEX9) residues 27-393
Mutation：R382N No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；2.2 M DL-malic acid
Resolution 2.40 Å R-free 0.214
5B3W Crystal structure of hPin1 WW domain (5-15) fused with maltose-binding protein in C2221 form Deposited 2016-03-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain B 5–15（11 aa） Fragment：UNP(Q13526) residues 5-15,UNP(P0AEX9) residues 27-393
Mutation：R382N CIT CITRIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；2.2 M DL-malic acid
Resolution 2.40 Å R-free 0.214
5B3X Crystal structure of hPin1 WW domain (5-15) fused with maltose-binding protein in P41212 form Deposited 2016-03-17 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 5–15（11 aa） Fragment：UNP(Q13526) residues 5-15,UNP(P0AEX9) residues 27-393
Mutation：R382N No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；2.2 M DL-malic acid
Resolution 2.40 Å R-free 0.260
5B3Y Crystal structure of hPin1 WW domain (5-23) fused with maltose-binding protein Deposited 2016-03-17 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 5–23（19 aa） Fragment：UNP(Q13526) residues 5-23,UNP(P0AEX9) residues 27-393
Mutation：R390N No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1.6M Ammonium citrate
Resolution 1.90 Å R-free 0.189
5B3Z Crystal structure of hPin1 WW domain (5-39) fused with maltose-binding protein Deposited 2016-03-17 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 5–39（35 aa） Fragment：UNP(Q13526) 5-39,UNP(P0AEX9) residues 27-393
Mutation：R403N No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1.6M ammonium citrate
Resolution 2.30 Å R-free 0.224
5B3Z Crystal structure of hPin1 WW domain (5-39) fused with maltose-binding protein Deposited 2016-03-17 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain B 5–39（35 aa） Fragment：UNP(Q13526) 5-39,UNP(P0AEX9) residues 27-393
Mutation：R403N No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1.6M ammonium citrate
Resolution 2.30 Å R-free 0.224
5B3Z Crystal structure of hPin1 WW domain (5-39) fused with maltose-binding protein Deposited 2016-03-17 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain C 5–39（35 aa） Fragment：UNP(Q13526) 5-39,UNP(P0AEX9) residues 27-393
Mutation：R403N No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1.6M ammonium citrate
Resolution 2.30 Å R-free 0.224
5B3Z Crystal structure of hPin1 WW domain (5-39) fused with maltose-binding protein Deposited 2016-03-17 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 4 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain D 5–39（35 aa） Fragment：UNP(Q13526) 5-39,UNP(P0AEX9) residues 27-393
Mutation：R403N No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1.6M ammonium citrate
Resolution 2.30 Å R-free 0.224
5BMY Crystal structure of hPin1 WW domain (5-21) fused with maltose-binding protein Deposited 2015-05-25 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 5–21（17 aa）
Mutation：R393N No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；2.1 M DL-malic acid
Resolution 2.00 Å R-free 0.194
5GPH Solution structure of the Pin1-PPIase (S138A) mutant Deposited 2016-08-02 Different construct Different oligomeric state Different experimental conditions Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 51–163（113 aa） Fragment：UNP RESIDUES 51-163
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.6；299 K；Ionic strength (raw mmCIF value) 250；Pressure 1
NMR sample composition 1 mM [U-13C; U-15N] Pin1 PPIase S138A mutant, 50 mM sodium phosphate, 100 mM sodium sulfate, 5 mM EDTA, 1 mM DTT, 0.03 % sodium azide, 6 % [U-2H] D2O, 94% H2O/6% D2O | 94% H2O/6% D2O
Resolution not provided
5UY9 Prolyl isomerase Pin1 R14A mutant bound with Brd4 peptide Deposited 2017-02-23 Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–163（163 aa）
Mutation：R14A PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；140 mM NaCl, 2.7 mM KCl, 10 mM Na2HPO4 , 1.8 mM KH2PO4, PH 7.3
Resolution 1.85 Å R-free 0.291
5VTI Structure of Pin1 WW Domain Sequence 3 with [R,R]-ACPC Loop Substitution Deposited 2017-05-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 6–39（34 aa） Fragment：WW domain sequence 3 (UNP residues 6-39)
Non-standard monomer：Yes (specific site not provided by mmCIF) CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；0.1 M Tris, pH 8.5, 3.0 M sodium chloride (Hampton Index #12), cryoprotection: dragged through Paratone-N prior to freezing
Resolution 1.80 Å R-free 0.275
5VTJ Structure of Pin1 WW Domain Sequence 1 Substituted with [S,S]ACPC Deposited 2017-05-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 6–39（34 aa） Fragment：WW domain sequence 1 (UNP residues 6-39)
Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；0.1 M sodium acetate, pH 4.5, 2.0 M ammonium sulfate (Hampton Index #2), cryoprotection: 4:1 Index #2:glycerol
Resolution 1.50 Å R-free 0.253
5VTK Structure of Pin1 WW Domain Variant 1 with beta3-Ser Loop Substitution Deposited 2017-05-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 6–39（34 aa） Fragment：WW domain sequence 1 (UNP residues 6-39)
Non-standard monomer：Yes (specific site not provided by mmCIF) CL CHLORIDE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；0.1 M HEPES, pH 7.5, 4.3 M sodium chloride (Hampton CSII #36), crystal grew after ~6 months, treated with 4:1 (CS2 #36):glycerol prior to freezing in cryostream
Resolution 1.99 Å R-free 0.221
6DUN Crystal Structure Analysis of PIN1 Deposited 2018-06-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 46–163（118 aa） Fragment：PIN1
Mutation：K77Q, K82Q TAS TRIHYDROXYARSENITE(III) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；2 M ammonium citrate, pH 6.5
Resolution 1.59 Å R-free 0.199
6DUN Crystal Structure Analysis of PIN1 Deposited 2018-06-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 46–163（118 aa） Fragment：PIN1
Mutation：K77Q, K82Q TAS TRIHYDROXYARSENITE(III) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；2 M ammonium citrate, pH 6.5
Resolution 1.59 Å R-free 0.199
6O33 Crystal Structure Analysis of PIN1 Deposited 2019-02-25 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–163（163 aa）
Not recorded SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；298 K；100 mM HEPES, pH 7.2, 3.0 M ammonium sulfate
Resolution 1.74 Å R-free 0.237
6O34 Crystal Structure Analysis of PIN1 Deposited 2019-02-25 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–163（163 aa）
Not recorded 2PE NONAETHYLENE GLYCOL × 1 GOL GLYCEROL × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；298 K；100 mM HEPES, pH 7.2, 3.0 M ammonium sulfate
Resolution 1.57 Å R-free 0.251
6SVC Protein allostery of the WW domain at atomic resolution: apo structure Deposited 2019-09-18 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 6–39（34 aa）
Mutation：S18N, W34F No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6；277.15 K；Ionic strength (raw mmCIF value) 0.15；Pressure AMBIENT
NMR sample composition 1.2 nM [U-100% 13C; U-100% 15N] Pin1 WW domain, 97% H2O/3% D2O | 97% H2O/3% D2O
Resolution not provided
6SVE Protein allostery of the WW domain at atomic resolution: pCdc25C bound structure Deposited 2019-09-18 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 6–39（34 aa）
Mutation：S18N, W34F No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6；277.15 K；Ionic strength (raw mmCIF value) 0.15；Pressure AMBIENT
NMR sample composition 1.2 mM [U-100% 13C; U-100% 15N] Pin1 WW domain, 4.8 mM pCdc25C, 97% H2O/3% D2O | 97% H2O/3% D2O
Resolution not provided
6SVH Protein allostery of the WW domain at atomic resolution: FFpSPR bound structure Deposited 2019-09-18 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 6–39（34 aa）
Mutation：S18N, W34F No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6；277.15 K；Ionic strength (raw mmCIF value) 0.15；Pressure AMBIENT
NMR sample composition 1.2 mM [U-100% 13C; U-100% 15N] Pin1 WW domain, 12 mM FFpSPR, 97% H2O/3% D2O | 97% H2O/3% D2O
Resolution not provided
6VAJ Crystal Structure Analysis of human PIN1 Deposited 2019-12-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：K77Q, K82Q QT7 2-chloro-N-(2,2-dimethylpropyl)-N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetamide × 1 SO4 SULFATE ION × 2 PG4 TETRAETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；100mM HEPES-7.5, 3.0M ammonium sulfate
Resolution 1.42 Å R-free 0.214
7AOG 14-3-3 sigma in complex with Pin1 binding site pS72 Deposited 2020-10-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain P 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) CA CALCIUM ION × 4 CL CHLORIDE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol
Resolution 1.50 Å R-free 0.184
7AXN 14-3-3 sigma in complex with Pin1 binding site pS72 and covalently bound TCF521-026 Deposited 2020-11-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain P 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) S6B 3-chloranyl-4-imidazol-1-yl-benzaldehyde × 2 CA CALCIUM ION × 8 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol
Resolution 1.40 Å R-free 0.182
7AYF 14-3-3 sigma with Pin1 binding site pS72 and covalently bound TCF521-110 Deposited 2020-11-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain P 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) S9E 6-(2-bromanylimidazol-1-yl)pyridine-3-carbaldehyde × 2 CA CALCIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol
Resolution 1.75 Å R-free 0.217
7AZ1 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1013 Deposited 2020-11-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain P 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) SGH 1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenyl-imidazole × 2 CA CALCIUM ION × 4 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol
Resolution 1.15 Å R-free 0.192
7AZ2 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1014 Deposited 2020-11-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain P 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) SFW 1-[4-methyl-2-(trifluoromethyl)phenyl]-2-phenyl-imidazole × 2 CA CALCIUM ION × 4 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol
Resolution 1.08 Å R-free 0.197
7BDP 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1017 Deposited 2020-12-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain P 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) TJB 2-chloranyl-4-(2-phenylimidazol-1-yl)benzaldehyde × 2 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol
Resolution 1.75 Å R-free 0.216
7BDT 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1009 Deposited 2020-12-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain P 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) TJ8 2-bromanyl-4-(2-phenylimidazol-1-yl)benzaldehyde × 2 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol
Resolution 1.75 Å R-free 0.202
7BDY 14-3-3 sigma with Pin1 binding site pS72 and covalently bound PC2068B Deposited 2020-12-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain P 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) TJK 2-bromanyl-4-[2-(5-bromanyl-2-fluoranyl-phenyl)imidazol-1-yl]benzaldehyde × 2 CA CALCIUM ION × 2 CL CHLORIDE ION × 2 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol
Resolution 1.80 Å R-free 0.199
7BFW 14-3-3 sigma with Pin1 binding site pS72 and covalently bound PC2068A Deposited 2021-01-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain P 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) TKH [4-[2-[2,4-bis(fluoranyl)phenyl]imidazol-1-yl]-2-bromanyl-phenyl]methanol × 2 CA CALCIUM ION × 2 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol
Resolution 1.80 Å R-free 0.243
7BG3 14-3-3 sigma with Pin1 binding site pS72 and covalently bound PC2046 Deposited 2021-01-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain P 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) TKK 1-(3-bromanyl-4-methyl-phenyl)-2-(2-bromophenyl)imidazole × 2 CA CALCIUM ION × 2 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol
Resolution 1.40 Å R-free 0.190
7BGQ 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1019 Deposited 2021-01-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain P 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) TL8 2-methoxy-4-(2-phenylimidazol-1-yl)benzaldehyde × 2 CA CALCIUM ION × 6 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol
Resolution 1.75 Å R-free 0.208
7BGR 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1016 Deposited 2021-01-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain P 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) TQK 2-methyl-4-(2-phenylimidazol-1-yl)benzaldehyde × 2 CA CALCIUM ION × 2 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol
Resolution 1.80 Å R-free 0.211
7BGV 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1012 Deposited 2021-01-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain P 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) TLK 3-methoxy-4-(2-phenylimidazol-1-yl)benzaldehyde × 2 CA CALCIUM ION × 2 CL CHLORIDE ION × 2 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol
Resolution 1.68 Å R-free 0.246
7BGW 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1011 Deposited 2021-01-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain P 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) TLQ 4-(2-phenylimidazol-1-yl)naphthalene-1-carbaldehyde × 2 CA CALCIUM ION × 4 CL CHLORIDE ION × 2 NA SODIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol
Resolution 1.90 Å R-free 0.203
7EFJ Crystal Structure Analysis of human PIN1 Deposited 2021-03-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：R14A J2C 8-(2-chloroacetyl)-4-(furan-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；277.15 K；2M Ammonium Sulfate, 1% PEG400, 100mM HEPES, pH 7.5
Resolution 1.99 Å R-free 0.221
7EFX Crystal Structure of human PIN1 complexed with covalent inhibitor Deposited 2021-03-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：R14A J3X 4-((5-bromofuran-2-yl)methyl)-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；277.15 K；2M Ammonium Sulfate, 1% PEG400, 100mM HEPES, pH 7.5
Resolution 2.41 Å R-free 0.276
7EKV Crystal Structure of human Pin1 complexed with a covalent inhibitor Deposited 2021-04-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：R14A J50 8-(2-chloroacetyl)-4-((5-phenylfuran-2-yl)methyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；277.15 K；2M Ammonium Sulfate, 1% PEG400, 100mM HEPES, pH 7.5
Resolution 1.95 Å R-free 0.235
7F0M Crystal Structure of human Pin1 complexed with a potent covalent inhibitor Deposited 2021-06-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：R14A 0BF 8-(2-chloranylethanoyl)-4-[(5-naphthalen-1-ylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one × 1 P33 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；289.15 K；30% PEG400, 100mM Tris, pH 8.0
Resolution 1.90 Å R-free 0.247
7F0M Crystal Structure of human Pin1 complexed with a potent covalent inhibitor Deposited 2021-06-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–163（163 aa）
Mutation：R14A 0BF 8-(2-chloranylethanoyl)-4-[(5-naphthalen-1-ylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one × 1 P33 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；289.15 K；30% PEG400, 100mM Tris, pH 8.0
Resolution 1.90 Å R-free 0.247
7F0M Crystal Structure of human Pin1 complexed with a potent covalent inhibitor Deposited 2021-06-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 1–163（163 aa）
Mutation：R14A 0BF 8-(2-chloranylethanoyl)-4-[(5-naphthalen-1-ylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one × 1 P33 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；289.15 K；30% PEG400, 100mM Tris, pH 8.0
Resolution 1.90 Å R-free 0.247
7F0M Crystal Structure of human Pin1 complexed with a potent covalent inhibitor Deposited 2021-06-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 1–163（163 aa）
Mutation：R14A 0BF 8-(2-chloranylethanoyl)-4-[(5-naphthalen-1-ylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one × 1 P33 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；289.15 K；30% PEG400, 100mM Tris, pH 8.0
Resolution 1.90 Å R-free 0.247
7NIF 14-3-3 sigma with Pin1 binding site pS72 and covalently bound TCF521-011 Deposited 2021-02-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain P 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) P5N 1-(4-methylphenyl)imidazole × 2 CA CALCIUM ION × 4 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol
Resolution 1.71 Å R-free 0.239
7NIG 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1008 Deposited 2021-02-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain P 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) UFH 2-bromanyl-4-imidazol-1-yl-benzaldehyde × 2 CA CALCIUM ION × 4 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol
Resolution 1.90 Å R-free 0.205
7NJ6 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1005 Deposited 2021-02-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain P 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) UG5 4-[4-(trifluoromethyl)imidazol-1-yl]benzaldehyde × 2 CA CALCIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol
Resolution 1.59 Å R-free 0.207
7NJ8 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1007 Deposited 2021-02-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain P 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) JFS [4-(1H-benzimidazol-1-yl)phenyl]methanol × 2 CA CALCIUM ION × 2 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol
Resolution 1.80 Å R-free 0.200
7NJA 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1006 Deposited 2021-02-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain P 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) UG2 [4-(2-phenylimidazol-1-yl)phenyl]methanol × 2 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol
Resolution 1.75 Å R-free 0.265
7NRK 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1002F1 Deposited 2021-03-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain P 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) UPQ 4-(4-methylimidazol-1-yl)benzaldehyde × 2 CA CALCIUM ION × 2 CL CHLORIDE ION × 2 PEG DI(HYDROXYETHYL)ETHER × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol
Resolution 1.75 Å R-free 0.216
7NRL 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1032 Deposited 2021-03-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain P 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) UPK 2-(hydroxymethyl)-5-(2-phenylimidazol-1-yl)phenol × 6 GOL GLYCEROL × 4 PEG DI(HYDROXYETHYL)ETHER × 4 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；277 K；0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol
Resolution 1.80 Å R-free 0.225
7OQ9 Ternary complex of 14-3-3 sigma, Pin1pS72 phosphopeptide, and WQ136 Deposited 2021-06-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain P 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 0AW ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide × 6 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277.15 K；0.095 M Hepes pH7.1, 27%PEG 400, 0.19 M CaCl2, and 5 % Glycerol
Resolution 1.80 Å R-free 0.197
7OQA Ternary complex of 14-3-3 sigma, Pin1pS72 phosphopeptide, and WQ162 Deposited 2021-06-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain P 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 09W ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide × 4 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277.15 K；0.095 M Hepes pH7.1, 27%PEG 400, 0.19 M CaCl2, and 5 % Glycerol
Resolution 1.80 Å R-free 0.213
7SA5 Two-state solution NMR structure of Apo Pin1 Deposited 2021-09-22 Different construct Different oligomeric state Different experimental conditions Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.5；298 K；Ionic strength (raw mmCIF value) 50；Pressure ambient
NMR sample composition 2 mM [U-13C; U-15N] Pin1, 20 mM NaP, 50 mM sodium chloride, 0.03 % NaN3, 95% H2O/5% D2O | 95% H2O/5% D2O
Resolution not provided
7SUQ Two-state solution NMR structure of Pin1 bound to peptide FFpSPR Deposited 2021-11-17 Different construct Different oligomeric state Different experimental conditions Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.5；298 K；Ionic strength (raw mmCIF value) 50；Pressure 1
NMR sample composition 600 uM [U-99% 13C; U-99% 15N] Pin1, 3.6 mM FFpSPR, 20 mM NaPO4, 50 mM sodium chloride, 5 mM DTT, 0.03 % sodium azide, 95% H2O/5% D2O | 95% H2O/5% D2O
Resolution not provided
7SUR Two-state solution NMR structure of Pin1 bound to peptide pCDC25c Deposited 2021-11-17 Different construct Different oligomeric state Different experimental conditions Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.5；298 K；Ionic strength (raw mmCIF value) 50；Pressure 1
NMR sample composition 750 uM [U-99% 13C; U-99% 15N] Pin1, 4 mM pCDC25c, 20 mM NaPO4, 50 mM sodium chloride, 0.03 % sodium azide, 5 mM DTT, 95% H2O/5% D2O | 95% H2O/5% D2O
Resolution not provided
8C2G 14-3-3 sigma with Pin1 binding site pS72 and covalently bound CV1040 Deposited 2022-12-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain P 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) T85 2-iodanyl-4-(2-phenylimidazol-1-yl)benzaldehyde × 2 MG MAGNESIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；HEPES, magnesium chloride, calcium chloride, 2-mercaptoethanol, PEG400, glycerol. DMSO
Resolution 1.60 Å R-free 0.186
8C3C 14-3-3 sigma with Pin1 binding site pS72 and bound Fusicoccin A Deposited 2022-12-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain B 61–77（17 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) FSC FUSICOCCIN × 2 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；HEPES, magnesium chloride, calcium chloride, 2-mercaptoethanol, PEG400, glycerol, DMSO
Resolution 1.60 Å R-free 0.200
8SG2 BIVALENT INTERACTIONS OF PIN1 WITH THE C-TERMINAL TAIL OF PKC Deposited 2023-04-11 Different construct Different experimental conditions Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–163（163 aa）
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.66；298 K；Ionic strength (raw mmCIF value) 0.1；Pressure 1
NMR measurement conditions pH 6.66；298 K；Ionic strength (raw mmCIF value) 0.1；Pressure 1
NMR sample composition 1.05 mM [U-13C; U-15N] PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, 0.9 mM The C-terminal tail of PKC, 10 mM [U-100% 2H] imidazole, 100 mM potassium chloride, 1 mM TCEP, 0.02 % w/v sodium azide, 92% H2O/8% D2O | 92% H2O/8% D2O
NMR sample composition 1.05 mM [U-13C; U-15N] PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, 0.9 mM The C-terminal tail of PKC, 10 mM [U-100% 2H] imidazole, 100 mM potassium chloride, 1 mM TCEP, 0.02 % w/v sodium azide, 100% D2O | 100% D2O
NMR sample composition 1 mM [U-13C; U-15N] PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, 1.3 mM The C-terminal tail of PKC, 10 mM [U-100% 2H] imidazole, 100 mM potassium chloride, 1 mM TCEP, 0.02 % w/v sodium azide, 92% H2O/8% D2O | 92% H2O/8% D2O
NMR sample composition 0.8 mM [U-13C; U-15N] PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, 5.5 mM The C-terminal tail of PKC, 10 mM [U-100% 2H] imidazole, 100 mM potassium chloride, 1 mM TCEP, 0.02 % w/v sodium azide, 92% H2O/8% D2O | 92% H2O/8% D2O
NMR sample composition 0.5 mM [U-13C; U-15N] PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, 1.8 mM The C-terminal tail of PKC, 10 mM [U-100% 2H] imidazole, 100 mM potassium chloride, 1 mM TCEP, 0.02 % w/v sodium azide, 92% H2O/8% D2O | 92% H2O/8% D2O
NMR sample composition 0.5 mM [U-13C; U-15N] PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, 2.5 mM The C-terminal tail of PKC, 10 mM [U-100% 2H] imidazole, 100 mM potassium chloride, 1 mM TCEP, 0.02 % w/v sodium azide, 92% H2O/8% D2O | 92% H2O/8% D2O
NMR sample composition 1 mM [U-13C; U-15N] PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, 1.5 mM The C-terminal tail of PKC, 10 mM [U-100% 2H] imidazole, 100 mM potassium chloride, 1 mM TCEP, 0.02 % w/v sodium azide, 92% H2O/8% D2O | 92% H2O/8% D2O
NMR sample composition 1.3 mM [U-13C; U-15N] PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, 1 mM The C-terminal tail of PKC, 10 mM [U-100% 2H] imidazole, 100 mM potassium chloride, 1 mM TCEP, 0.02 % w/v sodium azide, 92% H2O/8% D2O | 92% H2O/8% D2O
NMR sample composition 0.8 mM [U-13C; U-15N] PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, 1.3 mM The C-terminal tail of PKC, 10 mM [U-100% 2H] imidazole, 100 mM potassium chloride, 1 mM TCEP, 0.02 % w/v sodium azide, 92% H2O/8% D2O | 92% H2O/8% D2O
Resolution not provided
8VJD Human R14A Pin1 covalently bound to inhibitor 158F10 in P21 21 21 space group Deposited 2024-01-06 Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–163（163 aa）
Mutation：R14A P33 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL × 1 SO4 SULFATE ION × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.9；277 K；HEPES-NaOH, Ammonium sulfate, PEG400, DTT
Resolution 1.57 Å R-free 0.218
8VJD Human R14A Pin1 covalently bound to inhibitor 158F10 in P21 21 21 space group Deposited 2024-01-06 Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 1–163（163 aa）
Mutation：R14A P33 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.9；277 K；HEPES-NaOH, Ammonium sulfate, PEG400, DTT
Resolution 1.57 Å R-free 0.218
8VJE Human R14A Pin1 covalently bound to inhibitor 158F10 Deposited 2024-01-06 Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–163（163 aa）
Mutation：R14A SO4 SULFATE ION × 5 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 1 P33 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；HEPES-NaOH, BisTris, PEG400, TCEP
Resolution 1.70 Å R-free 0.227
8VJF Human R14A Pin1 covalently bound to inhibitor 158D9 Deposited 2024-01-06 Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–163（163 aa）
Mutation：R14A P33 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL × 1 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；HEPES-NaOH, BisTris, PEG400, TCEP
Resolution 1.70 Å R-free 0.257
8VJG Human R14A Pin1 covalently bound to inhibitor 164A10 Deposited 2024-01-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：R14A A1ACH Nalpha-{(2S)-1-[(3S)-2-acetyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidine-2-carbonyl}-5-fluoro-L-tryptophanamide × 1 P33 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL × 1 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 1 SO4 SULFATE ION × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；277 K；HEPES-NaOH, Ammonium sulfate, PEG400, DTT
Resolution 1.58 Å R-free 0.229
8VZ3 Structure of human PIN1 covalently derivatized with SuFEx compound Deposited 2024-02-09 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1AEL 3-(fluorosulfonyl)-5-({[(1S)-2-oxocyclopentyl]methyl}carbamoyl)benzoic acid × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；2.0 M ammonium sulfate, 0.1 M sodium HEPES, 1% v/v polyethylene glycol 400
Resolution 1.65 Å R-free 0.221
8VZ5 Structure of human PIN1 covalently derivatized with SuFEx compound Deposited 2024-02-09 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1AEM 4-[fluoro(dihydroxy)-lambda~4~-sulfanyl]benzoic acid × 1 SO4 SULFATE ION × 2 PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；2.0 M ammonium sulfate, 0.1 M sodium HEPES, 1% v/v polyethylene glycol 400
Resolution 1.95 Å R-free 0.243
8W11 Structure of human PIN1 covalently derivatized with SuFEx compound Deposited 2024-02-14 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1AET 3-(fluorosulfonyl)-5-[(2-oxo-2H-1-benzopyran-3-yl)carbamoyl]benzoic acid × 1 PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；2.0 M ammonium sulfate, 0.1 M sodium HEPES, 1% v/v polyethylene glycol 400
Resolution 2.20 Å R-free 0.222
8W11 Structure of human PIN1 covalently derivatized with SuFEx compound Deposited 2024-02-14 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–163（163 aa）
Not recorded A1AET 3-(fluorosulfonyl)-5-[(2-oxo-2H-1-benzopyran-3-yl)carbamoyl]benzoic acid × 1 PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；2.0 M ammonium sulfate, 0.1 M sodium HEPES, 1% v/v polyethylene glycol 400
Resolution 2.20 Å R-free 0.222
9INN Human Pin1 (Peptidyl-prolyl cis-trans isomerase) catalytic domain complexed with a covalent inhibitor Deposited 2024-07-08 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 51–163（113 aa） Fragment：catalytic domain
Not recorded A1D9T methyl (~{E})-4-[[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]amino]-4-oxidanylidene-but-2-enoate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；(NH4)2SO4 0.2 M, Sodium citrate 1.2 M,HEPES 100 mM
Resolution 2.08 Å R-free 0.209
9INN Human Pin1 (Peptidyl-prolyl cis-trans isomerase) catalytic domain complexed with a covalent inhibitor Deposited 2024-07-08 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 51–163（113 aa） Fragment：catalytic domain
Not recorded A1D9T methyl (~{E})-4-[[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]amino]-4-oxidanylidene-but-2-enoate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；(NH4)2SO4 0.2 M, Sodium citrate 1.2 M,HEPES 100 mM
Resolution 2.08 Å R-free 0.209
9INO Human Pin1 (Peptidyl-prolyl cis-trans isomerase) catalytic domain in complex with a covalent inhibitor Deposited 2024-07-08 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 45–163（119 aa） Fragment：catalytic domain
Not recorded A1D9U 2-methylpropyl (~{E})-4-[[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]amino]-4-oxidanylidene-but-2-enoate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；(NH4)2SO4 0.2 M, Sodium citrate 1.2 M,HEPES 100 mM
Resolution 2.13 Å R-free 0.213
9INO Human Pin1 (Peptidyl-prolyl cis-trans isomerase) catalytic domain in complex with a covalent inhibitor Deposited 2024-07-08 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 45–163（119 aa） Fragment：catalytic domain
Not recorded A1D9U 2-methylpropyl (~{E})-4-[[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]amino]-4-oxidanylidene-but-2-enoate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；(NH4)2SO4 0.2 M, Sodium citrate 1.2 M,HEPES 100 mM
Resolution 2.13 Å R-free 0.213
9INP Human Pin1 (Peptidyl-prolyl cis-trans isomerase) catalytic domain in complex with a covalent inhibitor Deposited 2024-07-08 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 45–163（119 aa） Fragment：catalytic domain
Not recorded A1D9X ~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-2-chloranyl-~{N}-(2,2-dimethylpropyl)-5-nitro-pyrimidin-4-amine × 1 CIT CITRIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；(NH4)2SO4 0.2 M, Sodium citrate 1.2 M,HEPES 100 mM
Resolution 2.57 Å R-free 0.260
9INP Human Pin1 (Peptidyl-prolyl cis-trans isomerase) catalytic domain in complex with a covalent inhibitor Deposited 2024-07-08 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 45–163（119 aa） Fragment：catalytic domain
Not recorded A1D9X ~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-2-chloranyl-~{N}-(2,2-dimethylpropyl)-5-nitro-pyrimidin-4-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；(NH4)2SO4 0.2 M, Sodium citrate 1.2 M,HEPES 100 mM
Resolution 2.57 Å R-free 0.260
9INQ Crystal Structure of human Pin1 catalytic domain in complex with a covalent inhibitor Deposited 2024-07-08 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 45–163（119 aa） Fragment：catalytic domain
Not recorded A1D9W ~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-2-chloranyl-5-nitro-pyrimidin-4-amine × 1 CIT CITRIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；(NH4)2SO4 0.2 M, Sodium citrate 1.2 M,HEPES 100 mM
Resolution 2.17 Å R-free 0.254
9INQ Crystal Structure of human Pin1 catalytic domain in complex with a covalent inhibitor Deposited 2024-07-08 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 45–163（119 aa） Fragment：catalytic domain
Not recorded A1D9W ~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-2-chloranyl-5-nitro-pyrimidin-4-amine × 1 CIT CITRIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；(NH4)2SO4 0.2 M, Sodium citrate 1.2 M,HEPES 100 mM
Resolution 2.17 Å R-free 0.254
9INR Crystal structure of PIN1 in complex with inhibitor C3 Deposited 2024-07-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–163（163 aa）
Chain B 1–163（163 aa）
Not recorded A1D9K ~{N}-[(2~{S})-3-[1-[4-(4-cyanophenyl)phenyl]-1,2,3-triazol-4-yl]-1-[(3-oxidanylcyclobutyl)amino]-1-oxidanylidene-propan-2-yl]-1-phenyl-cyclopropane-1-carboxamide × 2 SO4 SULFATE ION × 3 PE3 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；277 K；0.1 M MES (pH 6.5), 0.2 M Ammonium sulfate, 24~33% (v/v) PEG5K MME
Resolution 1.93 Å R-free 0.230
9IT1 Crystal structure of Pin1 using laue diffraction Deposited 2024-07-19 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded P3G 3,6,9,12,15-PENTAOXAHEPTADECANE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；0.1M HEPES PH(7.5), 1% PEG400,2.2M (NH4)2SO4
Resolution 2.00 Å R-free 0.339
9JF6 Crystal Structure of human Pin1 in complex with a covalent inhibitor Deposited 2024-09-04 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 6–163（158 aa）
Not recorded A1EBR methyl (~{Z})-4-[1-benzothiophen-2-ylmethyl-[(3~{S})-1,1-bis(oxidanylidene)thiolan-3-yl]amino]-4-oxidanylidene-but-2-enoate × 1 1PG 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；(NH4)2SO4 2.4 M, HEPES-Na 0.1 M, PEG 400 1.0% (v/v) pH 7.5
Resolution 2.96 Å R-free 0.278
9JFH Crystal Structure of human Pin1 catalytic domain in complex with a covalent inhibitor Deposited 2024-09-04 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 45–163（119 aa） Fragment：catalytic domain
Not recorded A1EBS methyl (~{Z})-4-[[4,4-bis(fluoranyl)cyclohexyl]amino]-4-oxidanylidene-but-2-enoate × 1 CIT CITRIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；(NH4)2SO4 0.2 M, Sodium citrate 1.2 M,HEPES 100 mM
Resolution 2.56 Å R-free 0.232
9JFH Crystal Structure of human Pin1 catalytic domain in complex with a covalent inhibitor Deposited 2024-09-04 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 45–163（119 aa） Fragment：catalytic domain
Not recorded A1EBS methyl (~{Z})-4-[[4,4-bis(fluoranyl)cyclohexyl]amino]-4-oxidanylidene-but-2-enoate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；(NH4)2SO4 0.2 M, Sodium citrate 1.2 M,HEPES 100 mM
Resolution 2.56 Å R-free 0.232
9JJS Crystal Structure of human Pin1 catalytic domain in complex with a covalent inhibitor Deposited 2024-09-14 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 45–163（119 aa） Fragment：catalytic domain
Not recorded A1D9T methyl (~{E})-4-[[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]amino]-4-oxidanylidene-but-2-enoate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；(NH4)2SO4 0.2 M, Sodium citrate 1.2 M,HEPES 100 mM
Resolution 1.52 Å R-free 0.210
9JJS Crystal Structure of human Pin1 catalytic domain in complex with a covalent inhibitor Deposited 2024-09-14 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 45–163（119 aa） Fragment：catalytic domain
Not recorded A1D9T methyl (~{E})-4-[[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]amino]-4-oxidanylidene-but-2-enoate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；(NH4)2SO4 0.2 M, Sodium citrate 1.2 M,HEPES 100 mM
Resolution 1.52 Å R-free 0.210
9JJZ Crystal Structure of human Pin1 catalytic domain in complex with a covalent inhibitor Deposited 2024-09-14 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 45–163（119 aa） Fragment：catalytic domain
Not recorded A1ECA methyl 4-[[(3~{S})-1,1-bis(oxidanylidene)thiolan-3-yl]-(2,2-dimethylpropyl)amino]-4-oxidanylidene-but-2-enoate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；(NH4)2SO4 0.2 M, Sodium citrate 1.2 M,HEPES 100 mM
Resolution 1.61 Å R-free 0.239
9JJZ Crystal Structure of human Pin1 catalytic domain in complex with a covalent inhibitor Deposited 2024-09-14 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 45–163（119 aa） Fragment：catalytic domain
Not recorded A1ECA methyl 4-[[(3~{S})-1,1-bis(oxidanylidene)thiolan-3-yl]-(2,2-dimethylpropyl)amino]-4-oxidanylidene-but-2-enoate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；(NH4)2SO4 0.2 M, Sodium citrate 1.2 M,HEPES 100 mM
Resolution 1.61 Å R-free 0.239
9JYO Crystal structure of the Pin1 and fragment 2 complex. Deposited 2024-10-12 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EDY 2-(4-aminophenyl)ethanoic acid × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.60 Å R-free 0.221
9JYP Crystal structure of the PIN1 and fragment 3 complex Deposited 2024-10-12 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EDZ 4-oxidanylidene-4-thiophen-2-yl-butanoic acid × 1 P33 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL × 1 SO4 SULFATE ION × 2 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.60 Å R-free 0.216
9JYR Crystal structure of the PIN1 and fragment 4 complex Deposited 2024-10-12 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1ED0 1H-indol-4-ylmethanol × 2 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 40
Resolution 1.65 Å R-free 0.218
9JYS Crystal structure of the PIN1 and fragment 5 complex. Deposited 2024-10-12 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1ED1 4-(aminomethyl)-N,N-dimethyl-aniline × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.75 Å R-free 0.237
9JYT Crystal structure of the PIN1 and fragment 1 complex. Deposited 2024-10-12 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 A1EDX Idramantone × 1 SO4 SULFATE ION × 2 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.2M AMMONIUM SULPHATE, 0.1M HEPES BUFFER, 1% PEG 400,
Resolution 1.85 Å R-free 0.233
9JYV Crystal structure of the PIN1 and fragment 6 complex. Deposited 2024-10-12 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 A1ED2 1-methylpyridin-2-one × 2 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.80 Å R-free 0.240
9JZ2 Crystal structure of the PIN1 and fragment 7 complex. Deposited 2024-10-13 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1ED3 N-(5-azanyl-2-methyl-phenyl)ethanamide × 2 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 3 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.55 Å R-free 0.209
9JZ3 Crystal structure of the PIN1 and fragment 8 complex. Deposited 2024-10-13 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1ED4 3H-benzimidazol-5-ylmethanol × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.98 Å R-free 0.244
9JZ4 Crystal structure of the PIN1 and fragment 9 complex. Deposited 2024-10-13 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1ED5 1,3-dihydro-2-benzofuran-5-amine × 1 PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.82 Å R-free 0.269
9JZ6 Crystal structure of the PIN1 and fragment 11 complex. Deposited 2024-10-14 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1ED7 1,3,4-thiadiazol-2-amine × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.65 Å R-free 0.225
9JZG Crystal structure of the PIN1 and fragment 12 complex. Deposited 2024-10-14 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1ED8 2-(4-hydroxyphenyl)ethanamide × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.76 Å R-free 0.237
9JZS Crystal structure of the PIN1 and fragment 13 complex. Deposited 2024-10-14 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1AT6 (2S)-2,3-dihydro-1H-indole-2-carboxylic acid × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.91 Å R-free 0.250
9JZU Crystal structure of the PIN1 and fragment 14 complex. Deposited 2024-10-14 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1ED9 1-(1H-pyrrol-3-yl)ethanone × 3 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.68 Å R-free 0.240
9JZV Crystal structure of the PIN1 and fragment 15 complex. Deposited 2024-10-14 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 A1EEA 1,3-dimethylimidazolidin-2-one × 1 SO4 SULFATE ION × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.90 Å R-free 0.275
9KE5 Crystal structure of the PIN1 and fragment 16 complex. Deposited 2024-11-04 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 A1EE3 4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 2.05 Å R-free 0.249
9KE7 Crystal structure of the PIN1 and fragment 23 complex. Deposited 2024-11-04 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EE7 N-ethyl-4-fluoranyl-benzenesulfonamide × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.68 Å R-free 0.227
9KE9 Crystal structure of the PIN1 and fragment 22 complex. Deposited 2024-11-04 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1BDV (2H-1,3-benzodioxol-5-yl)methanol × 2 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 2.25 Å R-free 0.239
9KEB Crystal structure of the PIN1 and fragment 24 complex. Deposited 2024-11-04 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EE8 [2-(4-methyl-1,4-diazepan-1-yl)phenyl]methanol × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.65 Å R-free 0.212
9KEC Crystal structure of the PIN1 and fragment 25 complex. Deposited 2024-11-04 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 A1EE6 N-[(4-fluorophenyl)methyl]-4-oxidanyl-butanamide × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.68 Å R-free 0.221
9KEL Crystal structure of the PIN1 and fragment 26 complex. Deposited 2024-11-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 A1EFA 6-Quinolinylmethanol × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.96 Å R-free 0.245
9KEQ Crystal structure of the PIN1 and fragment 27 complex. Deposited 2024-11-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EFB 3-(4-methylpiperazin-1-yl)aniline × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.53 Å R-free 0.216
9KES Crystal structure of the PIN1 and fragment 28 complex. Deposited 2024-11-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EFC (3-pyrimidin-5-ylphenyl)methanol × 2 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.62 Å R-free 0.242
9KEW Crystal structure of the PIN1 and fragment 29 complex. Deposited 2024-11-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EFD 2,3-dihydro-1-benzofuran-7-ylmethanol × 2 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.60 Å R-free 0.218
9KEY Crystal structure of the PIN1 and fragment 30 complex. Deposited 2024-11-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EFE 2,1,3-benzothiadiazol-5-ylmethanol × 2 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 2.49 Å R-free 0.287
9KEZ Crystal structure of the PIN1 and fragment 31 complex. Deposited 2024-11-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded DBJ 2,3-dihydro-1,4-benzodioxin-5-ylmethanol × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.95 Å R-free 0.247
9KF0 Crystal structure of the PIN1 and fragment 32 complex. Deposited 2024-11-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EFF (2,5-dimethylpyrazol-3-yl)methanol × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.82 Å R-free 0.273
9KFC Crystal structure of the PIN1 and fragment 40 complex. Deposited 2024-11-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1AYA [2-(4-methylpiperazin-1-yl)phenyl]methanol × 2 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.56 Å R-free 0.226
9KFH Crystal structure of the PIN1 and fragment 52 complex Deposited 2024-11-06 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EFG 2-methylfuran-3-carboxylic acid × 2 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.59 Å R-free 0.239
9KFZ Crystal structure of the PIN1 and fragment 59 complex Deposited 2024-11-07 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EFO 6-methylpyridine-2-carboxylic acid × 4 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.43 Å R-free 0.217
9KG9 Crystal structure of the PIN1 and fragment 18 complex. Deposited 2024-11-08 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EFP 3-methoxythiophene-2-carboxylic acid × 6 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.55 Å R-free 0.217
9KGO Crystal structure of the PIN1 and fragment 19 complex. Deposited 2024-11-08 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EFQ 1-(1H-pyrazol-3-yl)ethanone × 4 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.62 Å R-free 0.207
9KX1 Crystal structure of the PIN1 and fragment 17 complex. Deposited 2024-12-06 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EHL 2-(trifluoromethyl)pyrimidin-4-ol × 2 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.70 Å R-free 0.254
9KX7 Crystal structure of the PIN1 and fragment 34 complex. Deposited 2024-12-06 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EHC imidazo[1,2-a]pyridin-6-ylmethanol × 3 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.53 Å R-free 0.201
9KX9 Crystal structure of the PIN1 and fragment 35 complex. Deposited 2024-12-06 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EHD (1-methylindazol-3-yl)methanol × 3 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.62 Å R-free 0.237
9KXC Crystal structure of the PIN1 and fragment 36 complex. Deposited 2024-12-06 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EHE quinolin-5-amine × 2 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.53 Å R-free 0.233
9KXD Crystal structure of the PIN1 and fragment 37 complex. Deposited 2024-12-06 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded 53E 2,3-dihydro-1,4-benzodioxine-5-carboxylic acid × 2 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.60 Å R-free 0.221
9KXE Crystal structure of the PIN1 and fragment 38 complex. Deposited 2024-12-06 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 A1EHF 4-methylthiophene-2-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.61 Å R-free 0.225
9KXF Crystal structure of the PIN1 and fragment 39 complex. Deposited 2024-12-06 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EHG ~{N}-(2-fluorophenyl)ethanamide × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.71 Å R-free 0.250
9KXG Crystal structure of the PIN1 and fragment 41 complex. Deposited 2024-12-06 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded M4T ~{N}-pyridin-3-ylethanamide × 2 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 3 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.58 Å R-free 0.230
9KXH Crystal structure of the PIN1 and fragment 42 complex Deposited 2024-12-06 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EHO 2,6-bis(fluoranyl)benzamide × 2 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.68 Å R-free 0.236
9KXI Crystal structure of the PIN1 and fragment 31 complex. Deposited 2024-12-06 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EHY 2-(2-methylimidazol-1-yl)aniline × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.77 Å R-free 0.223
9KXJ Crystal structure of the PIN1 and fragment 53 complex Deposited 2024-12-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Mutation：R14A A1EVL (3S,11R)-tetracyclo[6.3.0.02,6.05,9]undecane-3,11-diol × 1 PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.57 Å R-free 0.235
9KXK Crystal structure of the PIN1 and fragment 54 complex Deposited 2024-12-06 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EFQ 1-(1H-pyrazol-3-yl)ethanone × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.96 Å R-free 0.288
9KXL Crystal structure of the PIN1 and fragment 56 complex. Deposited 2024-12-06 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EHQ 2-phenoxyethanamine × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.70 Å R-free 0.265
9KXM Crystal structure of the PIN1 and fragment 57 complex. Deposited 2024-12-06 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1ERZ (1~{S})-1-(1~{H}-benzimidazol-2-yl)ethanol × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.64 Å R-free 0.249
9KXN Crystal structure of the PIN1 and fragment 58 complex. Deposited 2024-12-06 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EHR 5-methyl-1,2-oxazole-3-carbohydrazide × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.67 Å R-free 0.245
9KXO Crystal structure of the PIN1 and fragment 21 complex. Deposited 2024-12-07 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded UUY 2-[methyl(pyridin-2-yl)amino]ethan-1-ol × 2 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.75 Å R-free 0.223
9KXP Crystal structure of the PIN1 and fragment 33 complex. Deposited 2024-12-07 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EHB (2,4-dimethyl-1,3-thiazol-5-yl)methanol × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.81 Å R-free 0.267
9KXQ Crystal structure of the PIN1 and fragment 55 complex. Deposited 2024-12-07 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded A1EHP (3,5-dimethyl-1,2-oxazol-4-yl)methanol × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.69 Å R-free 0.235
9V6G Human Pin1 (Peptidyl-prolyl cis-trans isomerase) catalytic domain in complex with a covalent inhibitor Deposited 2025-05-27 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 45–163（119 aa） Fragment：catalytic domain
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.00 Å R-free 0.217
9V6G Human Pin1 (Peptidyl-prolyl cis-trans isomerase) catalytic domain in complex with a covalent inhibitor Deposited 2025-05-27 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 45–163（119 aa） Fragment：catalytic domain
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.00 Å R-free 0.217
9V6I Human Pin1 (Peptidyl-prolyl cis-trans isomerase) catalytic domain in complex with a covalent inhibitor Deposited 2025-05-27 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 45–163（119 aa） Fragment：catalytic domain
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.46 Å R-free 0.263
9V6I Human Pin1 (Peptidyl-prolyl cis-trans isomerase) catalytic domain in complex with a covalent inhibitor Deposited 2025-05-27 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 45–163（119 aa） Fragment：catalytic domain
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.46 Å R-free 0.263
9V6P Human Pin1 (Peptidyl-prolyl cis-trans isomerase) catalytic domain in complex with a covalent inhibitor Deposited 2025-05-27 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 45–163（119 aa） Fragment：catalytic domain
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.99 Å R-free 0.226
9V6P Human Pin1 (Peptidyl-prolyl cis-trans isomerase) catalytic domain in complex with a covalent inhibitor Deposited 2025-05-27 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 45–163（119 aa） Fragment：catalytic domain
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.99 Å R-free 0.226
9V6W Human Pin1 (Peptidyl-prolyl cis-trans isomerase) catalytic domain in complex with a covalent inhibitor Deposited 2025-05-27 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 45–163（119 aa） Fragment：catalytic domain
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.10 Å R-free 0.242
9V6W Human Pin1 (Peptidyl-prolyl cis-trans isomerase) catalytic domain in complex with a covalent inhibitor Deposited 2025-05-27 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 45–163（119 aa） Fragment：catalytic domain
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.10 Å R-free 0.242
9V92 Crystal structure of the Pin1 and Frag61 complex Deposited 2025-05-30 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–163（163 aa）
Not recorded QCF 3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；277 K；2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400
Resolution 1.97 Å R-free 0.234

189 other PDB entries and 218 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name PIN1_HUMAN
Isoform —
PDB entities 2
Chains and sequence ranges Author chain B； PDBConstruct 1–39； UniProt 6–44

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

SAXS scattering curve SAXS Profile

SAXS profile for 1i8g

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 1i8g
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2. Structure Basics 2. Structure Basics

Entry ID entry_id1i8g
Deposition date deposition_date2001-03-14
Structure title titleSOLUTION STRUCTURE OF PIN1 WW DOMAIN COMPLEXED WITH CDC25 PHOSPHOTHREONINE PEPTIDE
Keywords keywordsCELL DIVISION, NUCLEAR PROTEIN, HYDROLASE-ISOMERASE COMPLEX; HYDROLASE/ISOMERASE
Experimental Method methodSOLUTION NMR
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier12.60 Å
Radius of gyration Rg (electron density) rg_electron12.19 Å
Forward intensity I(0) i055254700.00
Molecular weight molecular_weight56512.0 kDa
Excluded volume excluded_volume68772 ų
Envelope volume envelope_volume15571 ų
Hydration-shell volume shell_volume9891 ų
Envelope diameter envelope_diameter53.6 Å
Shell Rg shell_rg19.14 Å
Envelope Rg envelope_rg14.95 Å
Shape Rg shape_rg12.11 Å
Total Rg total_rg12.77 Å
Total atoms total_atoms7720
Residues n_residues480
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax47.6 Å
Rg (real space) rg_real12.68 Å
Rg uncertainty (real space) rg_real_error0.58 Å
I(0) (real space) i0_real5.5250e+07
I(0) uncertainty (real space) i0_real_error7.7810e+05
Rg (reciprocal space) rg_reciprocal12.67 Å
I(0) (reciprocal space) i0_reciprocal55250000.0000
Solution quality estimate total_estimate0.7400
Solution quality rating solution_quality REASONABLE a REASONABLE solution
P(r) peaks n_peaks3
Primary peak position r_peak_primary13.8 Å
Skewness Skewness skewness0.433
Kurtosis Kurtosis kurtosis-0.181
Angular range angular_range— – 0.5000 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha54960.0000
Real-space data points n_real_points80
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.689; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.553; Smooth: 0.000
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (2)

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7. Fold Classification (SCOP + CATH) 1 domains

SCOP 2.08 (1 domains)

Domain ID domain_idd1i8gb_
Class classb — All beta proteins
Fold Fold foldb.72 — WW domain-like
Superfamily Superfamily superfamilyb.72.1 — WW domain
Family Family familyb.72.1.1 — WW domain
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8. Citations (1)

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9. Files and Curves (10)