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4XUD

Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd32 ([1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acid)

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 Residues16
Detailsbinding site for residue 43H A 301
ChainResidue
AALA67
AASN220
ALEU248
AGLU249
AMG302
ASAM303
AMES304
AHOH406
APRO69
ATRP88
APHE155
AASP191
AHIS192
ATRP193
ALYS194
AASP219

site_idAC2
Number of Residues5
Detailsbinding site for residue MG A 302
ChainResidue
AASP191
AASP219
AASN220
A43H301
AHOH459

site_idAC3
Number of Residues19
Detailsbinding site for residue SAM A 303
ChainResidue
AMET90
AASN91
AVAL92
AGLY116
AALA117
ATYR118
ATYR121
ASER122
AILE139
AGLU140
AILE141
AGLY167
ASER169
AGLN170
AASP191
AHIS192
ATRP193
A43H301
AHOH462

site_idAC4
Number of Residues7
Detailsbinding site for residue MES A 304
ChainResidue
AGLY70
AASP154
APHE155
AGLY157
A43H301
AHOH414
AHOH539

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues4
DetailsBinding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU01019","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"18486144","evidenceCode":"ECO:0000269"}]}
ChainResidueDetails

site_idSWS_FT_FI2
Number of Residues3
DetailsBinding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU01019","evidenceCode":"ECO:0000255"}]}
ChainResidueDetails

site_idSWS_FT_FI3
Number of Residues6
DetailsBinding site: {}
ChainResidueDetails

site_idSWS_FT_FI4
Number of Residues1
DetailsBinding site: {"evidences":[{"source":"PubMed","id":"18486144","evidenceCode":"ECO:0000269"}]}
ChainResidueDetails

242500

PDB entries from 2025-10-01

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