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3I6C

Structure-Based Design of Novel PIN1 Inhibitors (II)

Functional Information from GO Data
ChainGOidnamespacecontents
A0003755molecular_functionpeptidyl-prolyl cis-trans isomerase activity
B0003755molecular_functionpeptidyl-prolyl cis-trans isomerase activity
Functional Information from PDB Data
site_idAC1
Number of Residues5
DetailsBINDING SITE FOR RESIDUE GIA A 301
ChainResidue
AHIS59
AGLN131
APHE134
ASER154
AHIS157

site_idAC2
Number of Residues11
DetailsBINDING SITE FOR RESIDUE GIA A 303
ChainResidue
ALEU88
APHE110
AHOH168
BGLN82
BGLU83
BLEU86
BPHE151
AHOH38
AARG74
AGLN75
AARG80

site_idAC3
Number of Residues11
DetailsBINDING SITE FOR RESIDUE GIA B 302
ChainResidue
BHIS59
BLEU61
BLYS63
BARG68
BCYS113
BSER114
BLEU122
BPHE134
BSER154
BHOH171
BHOH199

Functional Information from PROSITE/UniProt
site_idPS01096
Number of Residues21
DetailsPPIC_PPIASE_1 PpiC-type peptidyl-prolyl cis-trans isomerase signature. FEsLAsqfSdcs.Saka..RGdLG
ChainResidueDetails
APHE103-GLY123

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues2
DetailsMOD_RES: N6-acetyllysine => ECO:0007744|PubMed:19608861
ChainResidueDetails
ALYS46
BLYS46

site_idSWS_FT_FI2
Number of Residues2
DetailsMOD_RES: Phosphoserine; by DAPK1 => ECO:0000269|PubMed:21497122, ECO:0000269|PubMed:29686383
ChainResidueDetails
ASER71
BSER71

site_idSWS_FT_FI3
Number of Residues2
DetailsMOD_RES: Phosphoserine => ECO:0007744|PubMed:17525332
ChainResidueDetails
ASER108
BSER108

Catalytic Information from CSA
site_idMCSA1
Number of Residues5
DetailsM-CSA 511
ChainResidueDetails
AHIS59proton shuttle (general acid/base)
ACYS113covalently attached, electrostatic stabiliser
AGLN131electrostatic stabiliser
ASER154electrostatic stabiliser
AHIS157electrostatic stabiliser

site_idMCSA2
Number of Residues5
DetailsM-CSA 511
ChainResidueDetails
BHIS59proton shuttle (general acid/base)
BCYS113covalently attached, electrostatic stabiliser
BGLN131electrostatic stabiliser
BSER154electrostatic stabiliser
BHIS157electrostatic stabiliser

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PDB entries from 2024-07-10

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