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3KAC

Structure-guided design of alpha-amino acid-derived Pin1 inhibitors

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 Residues9
DetailsBINDING SITE FOR RESIDUE 4BX A 1
ChainResidue
AHOH38
AHIS59
ALEU61
ALYS63
AARG69
ACYS113
APHE134
ASER154
AHOH249

site_idAC2
Number of Residues10
DetailsBINDING SITE FOR RESIDUE 4BX B 1
ChainResidue
BHIS59
BLEU61
BLYS63
BARG69
BCYS113
BGLN131
BPHE134
BSER154
BHIS157
BHOH233

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_idCSA1
Number of Residues3
DetailsAnnotated By Reference To The Literature 1nmw
ChainResidueDetails
ACYS113
AHIS59
AHIS157

site_idCSA2
Number of Residues3
DetailsAnnotated By Reference To The Literature 1nmw
ChainResidueDetails
BCYS113
BHIS59
BHIS157

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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