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5P9E

rat catechol O-methyltransferase in complex with N-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.50A

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 Residues5
Detailsbinding site for residue MG A 301
ChainResidue
AASP141
AASP169
AASN170
A77S304
AHOH429

site_idAC2
Number of Residues3
Detailsbinding site for residue CL A 302
ChainResidue
AASP44
AALA45
ATYR200

site_idAC3
Number of Residues5
Detailsbinding site for residue CL A 303
ChainResidue
AVAL42
ATYR71
ASER72
AHOH550
AASN41

site_idAC4
Number of Residues27
Detailsbinding site for residue 77S A 304
ChainResidue
ATRP38
AMET40
AMET89
AGLU90
AMET91
AALA97
AGLN100
AGLN101
AASP141
AHIS142
ATRP143
ALYS144
AASP169
AASN170
ALEU198
AGLU199
AMG301
AD1D305
AHOH401
AHOH402
AHOH429
AHOH434
AHOH494
AHOH500
AHOH526
AHOH582
AHOH590

site_idAC5
Number of Residues9
Detailsbinding site for residue D1D A 305
ChainResidue
ATRP38
AALA97
AGLN100
AILE114
AASN116
AMET201
A77S304
AHOH511
AHOH525

site_idAC6
Number of Residues6
Detailsbinding site for residue SO4 A 306
ChainResidue
APRO82
AGLY83
AARG85
ALYS111
AHOH465
AHOH586

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":"12237326","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 Residues7
DetailsBinding site: {}
ChainResidueDetails

Catalytic Information from CSA
site_idMCSA1
Number of Residues5
DetailsM-CSA 915
ChainResidueDetails
AASP141metal ligand
ALYS144proton shuttle (general acid/base)
AASP169metal ligand
AASN170metal ligand
AGLU199electrostatic stabiliser

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PDB entries from 2026-01-14

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