Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Homo sapiens
State in the Current Structure
| Assembly | Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Associated Components | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|
| 1 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain A； UniProt 45–163 | Fragment：catalytic domain | ~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-2-chloranyl-~{N}-[(3-phenylphenyl)methyl]ethanamide × 1 3-[bis(oxidanyl)methyl]pentane-1,1,3,5,5-pentol × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed experimental conditions | Resolution 2.46 Å R-free 0.263 |
| 2 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain B； UniProt 45–163 | Fragment：catalytic domain | ~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-2-chloranyl-~{N}-[(3-phenylphenyl)methyl]ethanamide × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed experimental conditions | Resolution 2.46 Å R-free 0.263 |
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 9V6I | 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 oligomeric state 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 construct Different experimental method Different experimental conditions Different structure-quality metrics | 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 |
| 1I8G SOLUTION STRUCTURE OF PIN1 WW DOMAIN COMPLEXED WITH CDC25 PHOSPHOTHREONINE PEPTIDE Deposited 2001-03-14 | Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics | 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 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 |
| 1I8H SOLUTION STRUCTURE OF PIN1 WW DOMAIN COMPLEXED WITH HUMAN TAU PHOSPHOTHREONINE PEPTIDE Deposited 2001-03-14 | Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics | 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 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 | 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 ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | 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 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 ligand/ion 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 ligand/ion 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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–163（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 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：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 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）
|
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 oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics | 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 experimental method Different experimental conditions Different structure-quality metrics | 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 experimental method Different experimental conditions Different structure-quality metrics | 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 experimental method Different experimental conditions Different structure-quality metrics | 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 ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
6–15（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 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：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 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：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 oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics | 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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–163（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 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：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 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：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 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：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 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：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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 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 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 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 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 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 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 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 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 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 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 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 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：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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–163（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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–163（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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–163（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 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）
|
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 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）
|
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 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）
|
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 ligand/ion 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 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 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 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 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 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 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 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 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 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 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 | 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 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 | 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 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 | 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 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 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 oligomeric state 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 | 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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–163（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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–163（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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–163（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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–163（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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 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 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 |
| 9V6P Human Pin1 (Peptidyl-prolyl cis-trans isomerase) catalytic domain in complex with a covalent inhibitor Deposited 2025-05-27 | 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 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 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 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 ligand/ion 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 217 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | PIN1_HUMAN |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 3–121； UniProt 45–163 Author chain B； PDBConstruct 3–121； UniProt 45–163 |
