Binding Site Information of Target
Target General Information | Top | ||||
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Target ID | T16308 | Target Info | |||
Target Name | Rotamase Pin1 (PIN1) | ||||
Synonyms | Prolyl isomerase Pin1; Peptidyl-prolyl cis-trans isomerase Pin1; Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1; Peptidyl prolyl cis/trans isomerase Pin1; PPIase Pin1 | ||||
Target Type | Clinical trial Target | ||||
Gene Name | PIN1 | ||||
Biochemical Class | Cis-trans-isomerase | ||||
UniProt ID |
Drug Binding Sites of Target | Top | |||||
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Ligand Name: L-alanine | Ligand Info | |||||
Structure Description | PIN1 PEPTIDYL-PROLYL CIS-TRANS ISOMERASE FROM HOMO SAPIENS | PDB:1PIN | ||||
Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [1] |
PDB Sequence |
KLPPGWEKRM
15 SRSSGRVYYF25 NHITNASQWE35 RPSGGKNGQG50 EPARVRCSHL60 LVKHSQSRRP 70 SSWRQEKITR80 TKEEALELIN90 GYIQKIKSGE100 EDFESLASQF110 SDCSSAKARG 120 DLGAFSRGQM130 QKPFEDASFA140 LRTGEMSGPV150 FTDSGIHIIL160 RTE |
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Ligand Name: Tretinoin | Ligand Info | |||||
Structure Description | Structure of Pin1 PPIase domain bound with all-trans retinoic acid | PDB:4TNS | ||||
Method | X-ray diffraction | Resolution | 1.33 Å | Mutation | Yes | [2] |
PDB Sequence |
EPARVRCSHL
60 LVKHSQSRRP70 SSWRQEQITR80 TQEEALELIN90 GYIQKIKSGE100 EDFESLASQF 110 SDCSSAKARG120 DLGAFSRGQM130 QKPFEDASFA140 LRTGEMSGPV150 FTDSGIHIIL 160 RTE
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Ligand Name: PMID26394986-Compound-44 | Ligand Info | |||||
Structure Description | Structural and functional insights of directly targeting Pin1 by Epigallocatechin-3-gallate | PDB:3OOB | ||||
Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | Yes | [3] |
PDB Sequence |
KLPPGWEKAM
15 SRSSGRVYYF25 NHITNASQWE35 RPSEPARVRC57 SHLLVKHSQS67 RRPSSWRQEK 77 ITRTKEEALE87 LINGYIQKIK97 SGEEDFESLA107 SQFSDCSSAK117 ARGDLGAFSR 127 GQMQKPFEDA137 SFALRTGEMS147 GPVFTDSGIH157 IILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KDH or .KDH2 or .KDH3 or :3KDH;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:71 or .A:72 or .A:73 or .A:112 or .A:113 or .A:114; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 3,6,9,12,15,18-HEXAOXAICOSANE | Ligand Info | |||||
Structure Description | human Pin1 bound to L-PEPTIDE | PDB:2Q5A | ||||
Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [4] |
PDB Sequence |
LPPGWEKAMS
16 RSSGRVYYFN26 HITNASQWER36 PSEPARVRCS58 HLLVKHSQSR68 RPSSWRQEKI 78 TRTKEEALEL88 INGYIQKIKS98 GEEDFESLAS108 QFSDCSSAKA118 RGDLGAFSRG 128 QMQKPFEDAS138 FALRTGEMSG148 PVFTDSGIHI158 ILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .16P or .16P2 or .16P3 or :316P;style chemicals stick;color identity;select .A:16 or .A:23 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:93 or .A:97 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: Beta-(2-Naphthyl)-Alanine | Ligand Info | |||||
Structure Description | human Pin1 bound to L-PEPTIDE | PDB:2Q5A | ||||
Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [4] |
PDB Sequence |
LPPGWEKAMS
16 RSSGRVYYFN26 HITNASQWER36 PSEPARVRCS58 HLLVKHSQSR68 RPSSWRQEKI 78 TRTKEEALEL88 INGYIQKIKS98 GEEDFESLAS108 QFSDCSSAKA118 RGDLGAFSRG 128 QMQKPFEDAS138 FALRTGEMSG148 PVFTDSGIHI158 ILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAL or .NAL2 or .NAL3 or :3NAL;style chemicals stick;color identity;select .A:122 or .A:129 or .A:130 or .A:131; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: Phosphonothreonine | Ligand Info | |||||
Structure Description | human Pin1 bound to L-PEPTIDE | PDB:2Q5A | ||||
Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [4] |
PDB Sequence |
LPPGWEKAMS
16 RSSGRVYYFN26 HITNASQWER36 PSEPARVRCS58 HLLVKHSQSR68 RPSSWRQEKI 78 TRTKEEALEL88 INGYIQKIKS98 GEEDFESLAS108 QFSDCSSAKA118 RGDLGAFSRG 128 QMQKPFEDAS138 FALRTGEMSG148 PVFTDSGIHI158 ILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:69 or .A:71 or .A:112 or .A:113 or .A:114 or .A:154; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 2-phenyl-1H-imidazole-4-carboxylic acid | Ligand Info | |||||
Structure Description | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | PDB:2XP4 | ||||
Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [5] |
PDB Sequence |
LPPGWEKAMS
16 RSSGRVYYFN26 HITNASQWER36 PEPARVRCSH59 LLVKHSQSRR69 PSSWRQEKIT 79 RTKEEALELI89 NGYIQKIKSG99 EEDFESLASQ109 FSDCSSAKAR119 GDLGAFSRGQ 129 MQKPFEDASF139 ALRTGEMSGP149 VFTDSGIHII159 LRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G14 or .G142 or .G143 or :3G14;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:112 or .A:113 or .A:122 or .A:130 or .A:131 or .A:134 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: Cysteinesulfonic Acid | Ligand Info | |||||
Structure Description | Human Pin1 with cysteine sulfonic acid 113 | PDB:4U86 | ||||
Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [6] |
PDB Sequence |
KLPPGWEKAM
15 SRSSGRVYYF25 NHITNASQWE35 RPEPARVRCS58 HLLVKHSQSR68 RPSSWRQEKI 78 TRTKEEALEL88 INGYIQKIKS98 GEEDFESLAS108 QFSDSSAKAR119 GDLGAFSRGQ 129 MQKPFEDASF139 ALRTGEMSGP149 VFTDSGIHII159 LRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OCS or .OCS2 or .OCS3 or :3OCS;style chemicals stick;color identity;select .A:59 or .A:61 or .A:72 or .A:73 or .A:111 or .A:112 or .A:114 or .A:115 or .A:116 or .A:117 or .A:122; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: (R,)-2-(2-naphthamido)-5-phenylpent-4-enoic acid | Ligand Info | |||||
Structure Description | Structure-Based Design of Novel PIN1 Inhibitors (II) | PDB:3JYJ | ||||
Method | X-ray diffraction | Resolution | 1.87 Å | Mutation | Yes | [7] |
PDB Sequence |
EPARVRCSHL
60 LVKHSQSRRP70 SSWRQEQITR80 TQEEALELIN90 GYIQKIKSGE100 EDFESLASQF 110 SDCSSAKARG120 DLGAFSRGQM130 QKPFEDASFA140 LRTGEMSGPV150 FTDSGIHIIL 160 RTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JZI or .JZI2 or .JZI3 or :3JZI;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:69 or .A:71 or .A:112 or .A:113 or .A:114 or .A:115 or .A:121 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: L-serine-O-phosphate | Ligand Info | |||||
Structure Description | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1014 | PDB:7AZ2 | ||||
Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | No | [8] |
PDB Sequence |
RPSWRQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .P:125 or .P:126 or .P:128 or .P:129; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
Ligand Name: 2-(2-{2-[2-(2-Methoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethanol | Ligand Info | |||||
Structure Description | PIN1 PEPTIDYL-PROLYL CIS-TRANS ISOMERASE FROM HOMO SAPIENS | PDB:1PIN | ||||
Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [1] |
PDB Sequence |
KLPPGWEKRM
15 SRSSGRVYYF25 NHITNASQWE35 RPSGGKNGQG50 EPARVRCSHL60 LVKHSQSRRP 70 SSWRQEKITR80 TKEEALELIN90 GYIQKIKSGE100 EDFESLASQF110 SDCSSAKARG 120 DLGAFSRGQM130 QKPFEDASFA140 LRTGEMSGPV150 FTDSGIHIIL160 RTE |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1PG or .1PG2 or .1PG3 or :31PG;style chemicals stick;color identity;select .A:16 or .A:23 or .A:32 or .A:33 or .A:34 or .A:90 or .A:96 or .A:97 or .A:144 or .A:146 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
Ligand Name: Dexamethasone phosphate | Ligand Info | |||||
Structure Description | Selective targeting of disease-relevant protein binding domains by O-phosphorylated natural product derivatives | PDB:3TC5 | ||||
Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [9] |
PDB Sequence |
LPPGWEKAMS
16 RSSGRVYYFN26 HITNASQWER36 PEPARVRCSH59 LLVKHSQSRR69 PSSWRQEKIT 79 RTKEEALELI89 NGYIQKIKSG99 EEDFESLASQ109 FSDCSSAKAR119 GDLGAFSRGQ 129 MQKPFEDASF139 ALRTGEMSGP149 VFTDSGIHII159 LRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3T5 or .3T52 or .3T53 or :33T5;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:113 or .A:122 or .A:125 or .A:129 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: l-Pipecolic acid | Ligand Info | |||||
Structure Description | human Pin1 bound to L-PEPTIDE | PDB:2Q5A | ||||
Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [4] |
PDB Sequence |
LPPGWEKAMS
16 RSSGRVYYFN26 HITNASQWER36 PSEPARVRCS58 HLLVKHSQSR68 RPSSWRQEKI 78 TRTKEEALEL88 INGYIQKIKS98 GEEDFESLAS108 QFSDCSSAKA118 RGDLGAFSRG 128 QMQKPFEDAS138 FALRTGEMSG148 PVFTDSGIHI158 ILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YCP or .YCP2 or .YCP3 or :3YCP;style chemicals stick;color identity;select .A:59 or .A:122 or .A:129 or .A:130 or .A:131 or .A:134 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: (2r)-2-(Acetylamino)-3-[(2s)-2-{[2-(1h-Indol-3-Yl)ethyl]carbamoyl}pyrrolidin-1-Yl]propyl Dihydrogen Phosphate | Ligand Info | |||||
Structure Description | Human Pin1 complexed with reduced amide inhibitor | PDB:3NTP | ||||
Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | Yes | [10] |
PDB Sequence |
KLPPGWEKAM
15 SRSSGRVYYF25 NHITNASQWE35 RPSGEPARVR56 CSHLLVKHSQ66 SRRPSSWRQE 76 KITRTKEEAL86 ELINGYIQKI96 KSGEEDFESL106 ASQFSDCSSA116 KARGDLGAFS 126 RGQMQKPFED136 ASFALRTGEM146 SGPVFTDSGI156 HIILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RZD or .RZD2 or .RZD3 or :3RZD;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:113 or .A:114 or .A:122 or .A:124 or .A:125 or .A:129 or .A:130 or .A:131 or .A:134 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: (2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-3-naphthalen-2-yl-propanoic acid | Ligand Info | |||||
Structure Description | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | PDB:3KAI | ||||
Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [11] |
PDB Sequence |
LPPGWEKAMS
16 RSSGRVYYFN26 HITNASQWER36 PSEPARVRCS58 HLLVKHSQSR68 RPSSWRQEKI 78 TRTKEEALEL88 INGYIQKIKS98 GEEDFESLAS108 QFSDCSSAKA118 RGDLGAFSRG 128 QMQKPFEDAS138 FALRTGEMSG148 PVFTDSGIHI158 ILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4FI or .4FI2 or .4FI3 or :34FI;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:69 or .A:112 or .A:113 or .A:114 or .A:115 or .A:118 or .A:121 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 2-(3-Chloro-Phenyl)-5-Methyl-1h-Imidazole-4-Carboxylic Acid | Ligand Info | |||||
Structure Description | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | PDB:2XP6 | ||||
Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [5] |
PDB Sequence |
LPPGWEKAMS
16 RSSGRVYYFN26 HITNASQWER36 PSEPARVRCS58 HLLVKHSQSR68 RPSSWRQEKI 78 TRTKEEALEL88 INGYIQKIKS98 GEEDFESLAS108 QFSDCSSAKA118 RGDLGAFSRG 128 QMAKPFEDAS138 FALRTGEMSG148 PVFTDSGIHI158 ILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4G2 or .4G22 or .4G23 or :34G2;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:112 or .A:113 or .A:114 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbonyl]-D-alanine | Ligand Info | |||||
Structure Description | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | PDB:3KAG | ||||
Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [11] |
PDB Sequence |
LPPGWEKAMS
16 RSSGRVYYFN26 HITNASQWER36 PSEPARVRCS58 HLLVKHSQSR68 RPSSWRQEKI 78 TRTKEEALEL88 INGYIQKIKS98 GEEDFESLAS108 QFSDCSSAKA118 RGDLGAFSRG 128 QMQKPFEDAS138 FALRTGEMSG148 PVFTDSGIHI158 ILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4D7 or .4D72 or .4D73 or :34D7;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:69 or .A:112 or .A:113 or .A:114 or .A:115 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 4-[(2-Amino-2-Oxoethyl)(Methyl)carbamoyl]-2-Phenyl-1h-Imidazole-5-Carboxylic Acid | Ligand Info | |||||
Structure Description | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | PDB:2XPA | ||||
Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [5] |
PDB Sequence |
LPPGWEKAMS
16 RSSGRVYYFN26 HITNASQWER36 PSGEPARVRC57 SHLLVKHSQS67 RRPSSWRQEK 77 ITRTKEEALE87 LINGYIQKIK97 SGEEDFESLA107 SQFSDCSSAK117 ARGDLGAFSR 127 GQMQKPFEDA137 SFALRTGEMS147 GPVFTDSGIH157 IILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4G5 or .4G52 or .4G53 or :34G5;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:71 or .A:112 or .A:113 or .A:114 or .A:122 or .A:130 or .A:131 or .A:134 or .A:153 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 4-[benzyl(Carboxymethyl)carbamoyl]-2-Phenyl-1h-Imidazole-5-Carboxylic Acid | Ligand Info | |||||
Structure Description | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | PDB:2XP9 | ||||
Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [5] |
PDB Sequence |
LPPGWEKAMS
16 RSSGRVYYFN26 HITNASQWER36 PEPARVRCSH59 LLVKHSQSRR69 PSSWRQEKIT 79 RTKEEALELI89 NGYIQKIKSG99 EEDFESLASQ109 FSDCSSAKAR119 GDLGAFSRGQ 129 MQKPFEDASF139 ALRTGEMSGP149 VFTDSGIHII159 LRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4G8 or .4G82 or .4G83 or :34G8;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:71 or .A:112 or .A:113 or .A:114 or .A:122 or .A:130 or .A:131 or .A:134 or .A:153 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 5-Methyl-1H-indole-2-carboxylic acid | Ligand Info | |||||
Structure Description | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | PDB:3KCE | ||||
Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [11] |
PDB Sequence |
KLPPGWEKAM
15 SRSSGRVYYF25 NHITNASQWE35 RPSEPARVRC57 SHLLVKHSQS67 RRPSSWRQEK 77 ITRTKEEALE87 LINGYIQKIK97 SGEEDFESLA107 SQFSDCSSAK117 ARGDLGAFSR 127 GQMQKPFEDA137 SFALRTGEMS147 GPVFTDSGIH157 IILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4BY or .4BY2 or .4BY3 or :34BY;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:112 or .A:113 or .A:114 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 5-Methyl-2-phenyl-1H-imidazole-4-carboxylic acid | Ligand Info | |||||
Structure Description | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | PDB:2XP5 | ||||
Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [5] |
PDB Sequence |
LPPGWEKAMS
16 RSSGRVYYFN26 HITNASQWER36 PSEPARVRCS58 HLLVKHSQSR68 RPSSWRQEKI 78 TRTKEEALEL88 INGYIQKIKS98 GEEDFESLAS108 QFSDCSSAKA118 RGDLGAFSRG 128 QMQKPFEDAS138 FALRTGEMSG148 PVFTDSGIHI158 ILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4FF or .4FF2 or .4FF3 or :34FF;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:112 or .A:113 or .A:114 or .A:122 or .A:130 or .A:131 or .A:134 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanine | Ligand Info | |||||
Structure Description | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | PDB:3KAD | ||||
Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [11] |
PDB Sequence |
LPPGWEKAMS
16 RSSGRVYYFN26 HITNASQWER36 PSEPARVRCS58 HLLVKHSQSR68 RPSSWRQEKI 78 TRTKEEALEL88 INGYIQKIKS98 GEEDFESLAS108 QFSDCSSAKA118 RGDLGAFSRG 128 QMAKPFEDAS138 FALRTGEMSG148 PVFTDSGIHI158 ILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4C0 or .4C02 or .4C03 or :34C0;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:69 or .A:112 or .A:113 or .A:114 or .A:115 or .A:121 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 2-phenyl-1H-imidazole-4,5-dicarboxylic acid | Ligand Info | |||||
Structure Description | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | PDB:2XP7 | ||||
Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [5] |
PDB Sequence |
LPPGWEKAMS
16 RSSGRVYYFN26 HITNASQWER36 PSEPARVRCS58 HLLVKHSQSR68 RPSSWRQEKI 78 TRTKEEALEL88 INGYIQKIKS98 GEEDFESLAS108 QFSDCSSAKA118 RGDLGAFSRG 128 QMQKPFEDAS138 FALRTGEMSG148 PVFTDSGIHI158 ILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4F8 or .4F82 or .4F83 or :34F8;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:71 or .A:112 or .A:113 or .A:114 or .A:122 or .A:130 or .A:131 or .A:134 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 5-(2-Methoxyphenyl)-2-furoic acid | Ligand Info | |||||
Structure Description | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | PDB:2XP3 | ||||
Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [5] |
PDB Sequence |
LPPGWEKAMS
16 RSSGRVYYFN26 HITNASQWER36 PSEPARVRCS58 HLLVKHSQSR68 RPSSWRQEKI 78 TRTKEEALEL88 INGYIQKIKS98 GEEDFESLAS108 QFSDCSSAKA118 RGDLGAFSRG 128 QMQKPFEDAS138 FALRTGEMSG148 PVFTDSGIHI158 ILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B21 or .B212 or .B213 or :3B21;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:113 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 5-[benzyl(Methyl)carbamoyl]-2-(3-Chlorophenyl)-1h-Imidazole-4-Carboxylic Acid | Ligand Info | |||||
Structure Description | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | PDB:2XPB | ||||
Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [5] |
PDB Sequence |
LPPGWEKAMS
16 RSSGRVYYFN26 HITNASQWER36 PSGEPARVRC57 SHLLVKHSQS67 RRPSSWRQEK 77 ITRTKEEALE87 LINGYIQKIK97 SGEEDFESLA107 SQFSDCSSAK117 ARGDLGAFSR 127 GQMQKPFEDA137 SFALRTGEMS147 GPVFTDSGIH157 IILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4GE or .4GE2 or .4GE3 or :34GE;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:71 or .A:112 or .A:113 or .A:114 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:153 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 4-(Morpholin-4-Ylcarbonyl)-2-Phenyl-1h-Imidazole-5-Carboxylic Acid | Ligand Info | |||||
Structure Description | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | PDB:2XP8 | ||||
Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [5] |
PDB Sequence |
LPPGWEKAMS
16 RSSGRVYYFN26 HITNASQWER36 PSEPARVRCS58 HLLVKHSQSR68 RPSSWRQEKI 78 TRTKEEALEL88 INGYIQKIKS98 GEEDFESLAS108 QFSDCSSAKA118 RGDLGAFSRG 128 QMQKPFEDAS138 FALRTGEMSG148 PVFTDSGIHI158 ILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4FY or .4FY2 or .4FY3 or :34FY;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:71 or .A:112 or .A:113 or .A:114 or .A:122 or .A:130 or .A:131 or .A:134 or .A:153 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 6-Methyl-1H-indole-2-carboxylic acid | Ligand Info | |||||
Structure Description | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | PDB:3KAB | ||||
Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | Yes | [11] |
PDB Sequence |
LPPGWEKAMS
16 RSSGRVYYFN26 HITNASQWER36 PSEPARVRCS58 HLLVKHSQSR68 RPSSWRQEKI 78 TRTKEEALEL88 INGYIQKIKS98 GEEDFESLAS108 QFSDCSSAKA118 RGDLGAFSRG 128 QMQKPFEDAS138 FALRTGEMSG148 PVFTDSGIHI158 ILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4BL or .4BL2 or .4BL3 or :34BL;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:112 or .A:113 or .A:114 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbonyl)-D-alanine | Ligand Info | |||||
Structure Description | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | PDB:3KAF | ||||
Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [11] |
PDB Sequence |
LPPGWEKAMS
16 RSSGRVYYFN26 HITNASQWER36 PSEPARVRCS58 HLLVKHSQSR68 RPSSWRQEKI 78 TRTKEEALEL88 INGYIQKIKS98 GEEDFESLAS108 QFSDCSSAKA118 RGDLGAFSRG 128 QMAKPFEDAS138 FALRTGEMSG148 PVFTDSGIHI158 ILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4D9 or .4D92 or .4D93 or :34D9;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:69 or .A:112 or .A:113 or .A:114 or .A:115 or .A:121 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 3-(1h-Benzimidazol-2-Yl)-N-[(1-Methyl-3-Phenyl-1h-Pyrazol-5-Yl)carbonyl]-D-Alanine | Ligand Info | |||||
Structure Description | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | PDB:3KAH | ||||
Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [11] |
PDB Sequence |
LPPGWEKAMS
16 RSSGRVYYFN26 HITNASQWER36 PSEPARVRCS58 HLLVKHSQSR68 RPSSWRQEKI 78 TRTKEEALEL88 INGYIQKIKS98 GEEDFESLAS108 QFSDCSSAKA118 RGDLGAFSRG 128 QMQKPFEDAS138 FALRTGEMSG148 PVFTDSGIHI158 ILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4DH or .4DH2 or .4DH3 or :34DH;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:69 or .A:71 or .A:112 or .A:113 or .A:114 or .A:115 or .A:117 or .A:118 or .A:121 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 5-Pyridin-2-yl-1H-pyrazole-3-carboxylic acid | Ligand Info | |||||
Structure Description | Discovery of cell-active phenyl-imidazole Pin1 inhibitors by structure-guided fragment evolution | PDB:3ODK | ||||
Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [5] |
PDB Sequence |
LPPGWEKAMS
16 RSSGRVYYFN26 HITNASQWER36 PSEPARVRCS58 HLLVKHSQSR68 RPSSWRQEKI 78 TRTKEEALEL88 INGYIQKIKS98 GEEDFESLAS108 QFSDCSSAKA118 RGDLGAFSRG 128 QMQKPFEDAS138 FALRTGEMSG148 PVFTDSGIHI158 ILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ODK or .ODK2 or .ODK3 or :3ODK;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:69 or .A:112 or .A:113 or .A:114 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: N~2~-({(1r,2z)-2-[(2r)-2-(Formylamino)-3-(Phosphonooxy)propylidene]cyclopentyl}carbonyl)-L-Argininamide | Ligand Info | |||||
Structure Description | Human Pin1 bound to cis peptidomimetic inhibitor | PDB:3TCZ | ||||
Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [12] |
PDB Sequence |
KLPPGWEKAM
15 SRSSGRVYYF25 NHITNASQWE35 RPSEPARVRC57 SHLLVKHSQS67 RRPSSWRQEK 77 ITRTKEEALE87 LINGYIQKIK97 SGEEDFESLA107 SQFSDCSSAK117 ARGDLGAFSR 127 GQMQKPFEDA137 SFALRTGEMS147 GPVFTDSGIH157 IILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R2Z or .R2Z2 or .R2Z3 or :3R2Z;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:71 or .A:113 or .A:122 or .A:124 or .A:125 or .A:129 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: N-[(1e,2r)-1-[(2r)-2-{[(2s)-1-Amino-5-Carbamimidamido-1-Oxopentan-2-Yl]carbamoyl}cyclopentylidene]-3-(Phosphonooxy)propan-2-Yl]-L-Phenylalaninamide | Ligand Info | |||||
Structure Description | Human Pin1 bound to trans peptidomimetic inhibitor | PDB:3TDB | ||||
Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | Yes | [12] |
PDB Sequence |
KLPPGWEKAM
15 SRSSGRVYYF25 NHITNASQWE35 RPSEPARVRC57 SHLLVKHSQS67 RRPSSWRQEK 77 ITRTKEEALE87 LINGYIQKIK97 SGEEDFESLA107 SQFSDCSSAK117 ARGDLGAFSR 127 GQMQKPFEDA137 SFALRTGEMS147 GPVFTDSGIH157 IILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3TB or .3TB2 or .3TB3 or :33TB;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:113 or .A:114 or .A:122 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:134 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 2-chloro-N-(2,2-dimethylpropyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide | Ligand Info | |||||
Structure Description | Crystal Structure Analysis of human PIN1 | PDB:6VAJ | ||||
Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | Yes | [13] |
PDB Sequence |
KLPPGWEKRM
15 SRSSGRVYYF25 NHITNASQWE35 RPSGGQGEPA53 RVRCSHLLVK63 HSQSRRPSSW 73 RQEQITRTQE83 EALELINGYI93 QKIKSGEEDF103 ESLASQFSDC113 SSAKARGDLG 123 AFSRGQMQKP133 FEDASFALRT143 GEMSGPVFTD153 SGIHIILRTE163 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QT7 or .QT72 or .QT73 or :3QT7;style chemicals stick;color identity;select .A:59 or .A:61 or .A:69 or .A:113 or .A:114 or .A:115 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 3,6,9,12,15,18-Hexaoxaicosane-1,20-diol | Ligand Info | |||||
Structure Description | Crystal Structure of human Pin1 complexed with a potent covalent inhibitor | PDB:7F0M | ||||
Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [14] |
PDB Sequence |
KLPPGWEKAM
15 SRSSGRVYYF25 NHITNASQWE35 RPSEPARVRC57 SHLLVKHSQS67 RRPSSWRQEK 77 ITRTKEEALE87 LINGYIQKIK97 SGEEDFESLA107 SQFSDCSSAK117 ARGDLGAFSR 127 GQMQKPFEDA137 SFALRTGEMS147 GPVFTDSGIH157 IILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P33 or .P332 or .P333 or :3P33;style chemicals stick;color identity;select .A:23 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:93 or .A:97 or .A:146 or .A:147 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: ZL-Pin13 | Ligand Info | |||||
Structure Description | Crystal Structure of human Pin1 complexed with a potent covalent inhibitor | PDB:7F0M | ||||
Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [14] |
PDB Sequence |
KLPPGWEKAM
15 SRSSGRVYYF25 NHITNASQWE35 RPSEPARVRC57 SHLLVKHSQS67 RRPSSWRQEK 77 ITRTKEEALE87 LINGYIQKIK97 SGEEDFESLA107 SQFSDCSSAK117 ARGDLGAFSR 127 GQMQKPFEDA137 SFALRTGEMS147 GPVFTDSGIH157 IILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0BF or .0BF2 or .0BF3 or :30BF;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:112 or .A:113 or .A:114 or .A:115 or .A:122 or .A:129 or .A:130 or .A:131 or .A:134 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 8-(2-Chloroacetyl)-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one | Ligand Info | |||||
Structure Description | Crystal Structure of human Pin1 complexed with a covalent inhibitor | PDB:7EKV | ||||
Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [14] |
PDB Sequence |
KLPPGWEKAM
15 SRSSGRVYYF25 NHITNASQWE35 RPSEPARVRC57 SHLLVKHSQS67 RRPSSWRQEK 77 ITRTKEEALE87 LINGYIQKIK97 SGEEDFESLA107 SQFSDCSSAK117 ARGDLGAFSR 127 GQMQKPFEDA137 SFALRTGEMS147 GPVFTDSGIH157 IILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J50 or .J502 or .J503 or :3J50;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:112 or .A:113 or .A:114 or .A:115 or .A:122 or .A:124 or .A:125 or .A:129 or .A:130 or .A:131 or .A:134 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: ZL-Pin01 | Ligand Info | |||||
Structure Description | Crystal Structure Analysis of human PIN1 | PDB:7EFJ | ||||
Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | Yes | [14] |
PDB Sequence |
KLPPGWEKAM
15 SRSSGRVYYF25 NHITNASQWE35 RPSGEPARVR56 CSHLLVKHSQ66 SRRPSSWRQE 76 KITRTKEEAL86 ELINGYIQKI96 KSGEEDFESL106 ASQFSDCSSA116 KARGDLGAFS 126 RGQMQKPFED136 ASFALRTGEM146 SGPVFTDSGI156 HIILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J2C or .J2C2 or .J2C3 or :3J2C;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:112 or .A:113 or .A:114 or .A:115 or .A:122 or .A:129 or .A:130 or .A:131 or .A:134 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 4-[(5-Bromofuran-2-yl)methyl]-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one | Ligand Info | |||||
Structure Description | Crystal Structure of human PIN1 complexed with covalent inhibitor | PDB:7EFX | ||||
Method | X-ray diffraction | Resolution | 2.41 Å | Mutation | Yes | [14] |
PDB Sequence |
KLPPGWEKAM
15 SRSSGRVYYF25 NHITNASQWE35 RPSGEPARVR56 CSHLLVKHSQ66 SRRPSSWRQE 76 KITRTKEEAL86 ELINGYIQKI96 KSGEEDFESL106 ASQFSDCSSA116 KARGDLGAFS 126 RGQMQKPFED136 ASFALRTGEM146 SGPVFTDSGI156 HIILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J3X or .J3X2 or .J3X3 or :3J3X;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:112 or .A:113 or .A:114 or .A:115 or .A:122 or .A:129 or .A:130 or .A:131 or .A:134 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 3-fluoro-N-(naphthalen-2-ylcarbonyl)-D-phenylalanine | Ligand Info | |||||
Structure Description | Structure-Based Design of Novel PIN1 Inhibitors (II) | PDB:3I6C | ||||
Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [7] |
PDB Sequence |
EPARVRCSHL
60 LVKHSQSRRP70 SSWRQEQITR80 TQEEALELIN90 GYIQKIKSGE100 EDFESLASQF 110 SDCSSAKARG120 DLGAFSRGQM130 QKPFEDASFA140 LRTGEMSGPV150 FTDSGIHIIL 160 RTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GIA or .GIA2 or .GIA3 or :3GIA;style chemicals stick;color identity;select .A:59 or .A:61 or .A:74 or .A:75 or .A:80 or .A:88 or .A:92 or .A:110 or .A:113 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 3-(6-Fluoro-1h-Benzimidazol-2-Yl)-N-(Naphthalen-2-Ylcarbonyl)-D-Alanine | Ligand Info | |||||
Structure Description | PPIase in complex with a non-phosphate small molecule inhibitor. | PDB:4TYO | ||||
Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [15] |
PDB Sequence |
EPARVRCSHL
60 LVKHSQSRRP70 SSWRQEQITR80 TQEEALELIN90 GYIQKIKSGE100 EDFESLASQF 110 SDCSSAKARG120 DLGAFSRGQM130 QKPFEDASFA140 LRTGEMSGPV150 FTDSGIHIIL 160 RTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .39X or .39X2 or .39X3 or :339X;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:69 or .A:71 or .A:112 or .A:113 or .A:114 or .A:115 or .A:118 or .A:121 or .A:122 or .A:123 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: (2r)-2-[(1-Benzothiophen-2-Ylcarbonyl)amino]-3-(3-Methylphenyl)propyl Phosphate | Ligand Info | |||||
Structure Description | Structure-Based Design of Novel PIN1 Inhibitors (I) | PDB:3IKG | ||||
Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | Yes | [16] |
PDB Sequence |
EPARVRCSHL
60 LVKHSQSRRP70 SSWRQEQITR80 TQEEALELIN90 GYIQKIKSGE100 EDFESLASQF 110 SDCSSAKARG120 DLGAFSRGQM130 QKPFEDASFA140 LRTGEMSGPV150 FTDSGIHIIL 160 RTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J8Z or .J8Z2 or .J8Z3 or :3J8Z;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:113 or .A:114 or .A:115 or .A:121 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-phenylpropyl phosphate | Ligand Info | |||||
Structure Description | Structure-Based Design of Novel PIN1 Inhibitors (I) | PDB:3IKD | ||||
Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [16] |
PDB Sequence |
EPARVRCSHL
60 LVKHSQSRRP70 SSWRQEQITR80 TQEEALELIN90 GYIQKIKSGE100 EDFESLASQF 110 SDCSSAKARG120 DLGAFSRGQM130 QKPFEDASFA140 LRTGEMSGPV150 FTDSGIHIIL 160 RTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J9Z or .J9Z2 or .J9Z3 or :3J9Z;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:112 or .A:113 or .A:114 or .A:115 or .A:117 or .A:121 or .A:122 or .A:123 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: Procodazole | Ligand Info | |||||
Structure Description | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | PDB:3KAC | ||||
Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [11] |
PDB Sequence |
EPARVRCSHL
60 LVKHSQSRRP70 SSWRQEQITR80 TQEEALELIN90 GYIQKIKSGE100 EDFESLASQF 110 SDCSSAKARG120 DLGAFSRGQM130 QKPFEDASFA140 LRTGEMSGPV150 FTDSGIHIIL 160 RTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4BX or .4BX2 or .4BX3 or :34BX;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:69 or .A:71 or .A:112 or .A:113 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: Arsenous acid | Ligand Info | |||||
Structure Description | Crystal Structure Analysis of PIN1 | PDB:6DUN | ||||
Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | Yes | [17] |
PDB Sequence |
QGEPARVRCS
58 HLLVKHSQSR68 RPSSWRQEQI78 TRTQEEALEL88 INGYIQKIKS98 GEEDFESLAS 108 QFSDCSSAKA118 RGDLGAFSRG128 QMQKPFEDAS138 FALRTGEMSG148 PVFTDSGIHI 158 ILRTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TAS or .TAS2 or .TAS3 or :3TAS;style chemicals stick;color identity;select .A:59 or .A:61 or .A:113 or .A:122 or .A:129 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: (2S)-2-Hydroxybutanedioic acid | Ligand Info | |||||
Structure Description | Structure of racemic Pin1 WW domain cocrystallized with DL-malic acid | PDB:4GWT | ||||
Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [18] |
PDB Sequence |
KLPPGWEKRM
15 SRSSGRVYYF25 NHITNASQWE35 RPS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LMR or .LMR2 or .LMR3 or :3LMR;style chemicals stick;color identity;select .A:8 or .A:9 or .A:10 or .A:11 or .A:27 or .A:28; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 1-[4-Methyl-2-(trifluoromethyl)phenyl]-2-phenylimidazole | Ligand Info | |||||
Structure Description | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1014 | PDB:7AZ2 | ||||
Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | No | [8] |
PDB Sequence |
RPSWRQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SFW or .SFW2 or .SFW3 or :3SFW;style chemicals stick;color identity;select .P:128; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 1-[4-Methyl-3-(trifluoromethyl)phenyl]-2-phenylimidazole | Ligand Info | |||||
Structure Description | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1013 | PDB:7AZ1 | ||||
Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [8] |
PDB Sequence |
RPSWRQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SGH or .SGH2 or .SGH3 or :3SGH;style chemicals stick;color identity;select .P:73; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: (3-Chloro-4-imidazol-1-ylphenyl)methanamine | Ligand Info | |||||
Structure Description | 14-3-3 sigma in complex with Pin1 binding site pS72 and covalently bound TCF521-026 | PDB:7AXN | ||||
Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [8] |
PDB Sequence |
RRPSWRQE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S6B or .S6B2 or .S6B3 or :3S6B;style chemicals stick;color identity;select .P:73; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 1-(3-Bromanyl-4-methyl-phenyl)-2-(2-bromophenyl)imidazole | Ligand Info | |||||
Structure Description | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound PC2046 | PDB:7BG3 | ||||
Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [8] |
PDB Sequence |
RRPSWRQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TKK or .TKK2 or .TKK3 or :3TKK;style chemicals stick;color identity;select .P:73; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 4-[4-(Trifluoromethyl)imidazol-1-yl]benzaldehyde | Ligand Info | |||||
Structure Description | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1005 | PDB:7NJ6 | ||||
Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [8] |
PDB Sequence |
RPSWR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UG5 or .UG52 or .UG53 or :3UG5;style chemicals stick;color identity;select .P:73; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 3-Methoxy-4-(2-phenylimidazol-1-yl)benzaldehyde | Ligand Info | |||||
Structure Description | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1012 | PDB:7BGV | ||||
Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | No | [8] |
PDB Sequence |
RPSWRQEK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TLK or .TLK2 or .TLK3 or :3TLK;style chemicals stick;color identity;select .P:73 or .P:76; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 1-(p-tolyl)-1H-imidazole | Ligand Info | |||||
Structure Description | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound TCF521-011 | PDB:7NIF | ||||
Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | No | [8] |
PDB Sequence |
RPSWRQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P5N or .P5N2 or .P5N3 or :3P5N;style chemicals stick;color identity;select .P:73; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 2-Methoxy-4-(2-phenylimidazol-1-yl)benzaldehyde | Ligand Info | |||||
Structure Description | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1019 | PDB:7BGQ | ||||
Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [8] |
PDB Sequence |
RPSWRQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TL8 or .TL82 or .TL83 or :3TL8;style chemicals stick;color identity;select .P:73; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 3-[1-[4-(Aminomethyl)-3-chlorophenyl]imidazol-2-yl]aniline | Ligand Info | |||||
Structure Description | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1017 | PDB:7BDP | ||||
Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [8] |
PDB Sequence |
RPSWRQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TJB or .TJB2 or .TJB3 or :3TJB;style chemicals stick;color identity;select .P:73 or .P:75; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 4-(2-Phenylimidazol-1-yl)benzyl alcohol | Ligand Info | |||||
Structure Description | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1006 | PDB:7NJA | ||||
Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [8] |
PDB Sequence |
RPSWR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UG2 or .UG22 or .UG23 or :3UG2;style chemicals stick;color identity;select .P:73; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 4-(4-Methyl-1H-imidazol-1-yl)benzaldehyde | Ligand Info | |||||
Structure Description | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1002F1 | PDB:7NRK | ||||
Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [8] |
PDB Sequence |
RPSWR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UPQ or .UPQ2 or .UPQ3 or :3UPQ;style chemicals stick;color identity;select .P:73; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 6-(2-Bromoimidazol-1-yl)pyridine-3-carbaldehyde | Ligand Info | |||||
Structure Description | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound TCF521-110 | PDB:7AYF | ||||
Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [8] |
PDB Sequence |
RPSWRQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S9E or .S9E2 or .S9E3 or :3S9E;style chemicals stick;color identity;select .P:73; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: [2-Bromo-4-(2-phenylimidazol-1-yl)phenyl]methanamine | Ligand Info | |||||
Structure Description | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1009 | PDB:7BDT | ||||
Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [8] |
PDB Sequence |
RPSWRQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TJ8 or .TJ82 or .TJ83 or :3TJ8;style chemicals stick;color identity;select .P:73; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 2-(Aminomethyl)-5-(2-phenylimidazol-1-yl)phenol | Ligand Info | |||||
Structure Description | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1032 | PDB:7NRL | ||||
Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [8] |
PDB Sequence |
RPSWRQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UPK or .UPK2 or .UPK3 or :3UPK;style chemicals stick;color identity;select .P:73; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 2-Bromo-4-[2-(2,4-difluorophenyl)imidazol-1-yl]benzaldehyde | Ligand Info | |||||
Structure Description | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound PC2068A | PDB:7BFW | ||||
Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [8] |
PDB Sequence |
RRPSWRQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TKH or .TKH2 or .TKH3 or :3TKH;style chemicals stick;color identity;select .P:73; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 2-Bromo-4-[2-(5-bromo-2-fluorophenyl)imidazol-1-yl]benzaldehyde | Ligand Info | |||||
Structure Description | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound PC2068B | PDB:7BDY | ||||
Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [8] |
PDB Sequence |
RRPSWRQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TJK or .TJK2 or .TJK3 or :3TJK;style chemicals stick;color identity;select .P:73; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 2-Methyl-4-(2-phenylimidazol-1-yl)benzaldehyde | Ligand Info | |||||
Structure Description | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1016 | PDB:7BGR | ||||
Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [8] |
PDB Sequence |
RPSWRQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TQK or .TQK2 or .TQK3 or :3TQK;style chemicals stick;color identity;select .P:73; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: N-[(5-carbamimidoyl-3-phenylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide | Ligand Info | |||||
Structure Description | Ternary complex of 14-3-3 sigma, Pin1pS72 phosphopeptide, and WQ136 | PDB:7OQ9 | ||||
Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [19] |
PDB Sequence |
RPSWR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0AW or .0AW2 or .0AW3 or :30AW;style chemicals stick;color identity;select .P:73; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: N-[(5-carbamimidoyl-3-phenylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide | Ligand Info | |||||
Structure Description | Ternary complex of 14-3-3 sigma, Pin1pS72 phosphopeptide, and WQ162 | PDB:7OQA | ||||
Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [20] |
PDB Sequence |
RPSWR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .09W or .09W2 or .09W3 or :309W;style chemicals stick;color identity;select .P:73; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: [4-(1H-1,3-benzimidazol-1-yl)phenyl]methanol | Ligand Info | |||||
Structure Description | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1007 | PDB:7NJ8 | ||||
Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [8] |
PDB Sequence |
RPSWRQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JFS or .JFS2 or .JFS3 or :3JFS;style chemicals stick;color identity;select .P:73; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: (2-Bromo-4-imidazol-1-ylphenyl)methanamine | Ligand Info | |||||
Structure Description | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1008 | PDB:7NIG | ||||
Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [8] |
PDB Sequence |
RPSWRQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UFH or .UFH2 or .UFH3 or :3UFH;style chemicals stick;color identity;select .P:73; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 4-(2-Phenylimidazol-1-yl)naphthalene-1-carbaldehyde | Ligand Info | |||||
Structure Description | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1011 | PDB:7BGW | ||||
Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [8] |
PDB Sequence |
RPSWRQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TLQ or .TLQ2 or .TLQ3 or :3TLQ;style chemicals stick;color identity;select .P:73; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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References | Top | ||||
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REF 1 | Structural and functional analysis of the mitotic rotamase Pin1 suggests substrate recognition is phosphorylation dependent. Cell. 1997 Jun 13;89(6):875-86. | ||||
REF 2 | Structure of Pin1 PPIase domain bound with all-trans retinoic acid | ||||
REF 3 | Epigallocatechin-gallate suppresses tumorigenesis by directly targeting Pin1. Cancer Prev Res (Phila). 2011 Sep;4(9):1366-77. | ||||
REF 4 | Structural basis for high-affinity peptide inhibition of human Pin1. ACS Chem Biol. 2007 May 22;2(5):320-8. | ||||
REF 5 | Discovery of cell-active phenyl-imidazole Pin1 inhibitors by structure-guided fragment evolution. Bioorg Med Chem Lett. 2010 Nov 15;20(22):6483-8. | ||||
REF 6 | Pin1 cysteine-113 oxidation inhibits its catalytic activity and cellular function in Alzheimer's disease. Neurobiol Dis. 2015 Apr;76:13-23. | ||||
REF 7 | Structure-based design of novel human Pin1 inhibitors (II). Bioorg Med Chem Lett. 2010 Apr 1;20(7):2210-4. | ||||
REF 8 | Reversible Covalent Imine-Tethering for Selective Stabilization of 14-3-3 Hub Protein Interactions. J Am Chem Soc. 2021 Jun 9;143(22):8454-8464. | ||||
REF 9 | Selective targeting of disease-relevant protein binding domains by O-phosphorylated natural product derivatives. ACS Chem Biol. 2011 Oct 21;6(10):1008-14. | ||||
REF 10 | A reduced-amide inhibitor of Pin1 binds in a conformation resembling a twisted-amide transition state. Biochemistry. 2011 Nov 8;50(44):9545-50. | ||||
REF 11 | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors. Bioorg Med Chem Lett. 2010 Jan 15;20(2):586-90. | ||||
REF 12 | Structural and kinetic analysis of prolyl-isomerization/phosphorylation cross-talk in the CTD code. ACS Chem Biol. 2012 Aug 17;7(8):1462-70. | ||||
REF 13 | Sulfopin is a covalent inhibitor of Pin1 that blocks Myc-driven tumors in vivo. Nat Chem Biol. 2021 Sep;17(9):954-963. | ||||
REF 14 | Computational and Structure-Based Development of High Potent Cell-Active Covalent Inhibitor Targeting the Peptidyl-Prolyl Isomerase NIMA-Interacting-1 (Pin1). J Med Chem. 2022 Feb 10;65(3):2174-2190. | ||||
REF 15 | Structure-based design of novel human Pin1 inhibitors (III): optimizing affinity beyond the phosphate recognition pocket. Bioorg Med Chem Lett. 2014 Sep 1;24(17):4187-91. | ||||
REF 16 | Structure-based design of novel human Pin1 inhibitors (I). Bioorg Med Chem Lett. 2009 Oct 1;19(19):5613-6. | ||||
REF 17 | Arsenic targets Pin1 and cooperates with retinoic acid to inhibit cancer-driving pathways and tumor-initiating cells. Nat Commun. 2018 Aug 9;9(1):3069. | ||||
REF 18 | Evidence for small-molecule-mediated loop stabilization in the structure of the isolated Pin1 WW domain. Acta Crystallogr D Biol Crystallogr. 2013 Dec;69(Pt 12):2506-12. | ||||
REF 19 | A crystallography-based study of fragment extensions into the 14-3-3 binding groove | ||||
REF 20 | A crystallography-based study of fragment extensions into the 14-3-3 binding groove |
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