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4XUC

Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd18 (1-(biphenyl-3-yl)-3-hydroxypyridin-4(1H)-one)

Functional Information from GO Data
ChainGOidnamespacecontents
A0000287molecular_functionmagnesium ion binding
A0006584biological_processcatecholamine metabolic process
A0008171molecular_functionO-methyltransferase activity
A0016206molecular_functioncatechol O-methyltransferase activity
Functional Information from PDB Data
site_idAC1
Number of Residues12
Detailsbinding site for residue 43G A 301
ChainResidue
APRO69
AMG302
ASAM303
AMES304
ATRP88
APHE155
AASP191
ALYS194
AASP219
AASN220
ALEU248
AGLU249

site_idAC2
Number of Residues6
Detailsbinding site for residue MG A 302
ChainResidue
AASP191
ALYS194
AASP219
AASN220
A43G301
AHOH508

site_idAC3
Number of Residues21
Detailsbinding site for residue SAM A 303
ChainResidue
AMET90
AASN91
AVAL92
AGLY116
AALA117
ATYR118
ATYR121
ASER122
AGLU140
AILE141
AGLY167
AALA168
ASER169
AGLN170
AASP191
AHIS192
ATRP193
A43G301
AHOH459
AHOH511
AHOH644

site_idAC4
Number of Residues7
Detailsbinding site for residue MES A 304
ChainResidue
AGLY70
AASP154
APHE155
A43G301
AHOH410
AHOH413
AHOH455

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues4
DetailsBINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU01019, ECO:0000269|PubMed:18486144
ChainResidueDetails
AVAL92
ASER122
AGLU140
AASP191

site_idSWS_FT_FI2
Number of Residues3
DetailsBINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU01019
ChainResidueDetails
AGLU114
AILE141
ASER169

site_idSWS_FT_FI3
Number of Residues4
DetailsBINDING:
ChainResidueDetails
AGLY167
ALYS194
AASN220
AGLU249

site_idSWS_FT_FI4
Number of Residues1
DetailsBINDING: BINDING => ECO:0000269|PubMed:18486144
ChainResidueDetails
AASP219

226707

PDB entries from 2024-10-30

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