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5P9D

rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-imidazol-1-ylpentyl)benzamide at 1.42A

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
A77R302
AHOH424

site_idAC2
Number of Residues23
Detailsbinding site for residue 77R A 302
ChainResidue
AALA97
AGLN100
AGLN101
AASP141
AHIS142
ATRP143
ALYS144
AASP169
AASN170
AGLU199
AMG301
AD1D304
AHOH422
AHOH424
AHOH429
AHOH439
AHOH476
AHOH518
AHOH559
AMET40
AMET89
AGLU90
AMET91

site_idAC3
Number of Residues5
Detailsbinding site for residue K A 303
ChainResidue
AASN41
AVAL42
ATYR71
ASER72
AHOH419

site_idAC4
Number of Residues8
Detailsbinding site for residue D1D A 304
ChainResidue
ATRP38
AALA97
AGLN100
AASN116
AMET201
A77R302
AHOH404
AHOH441

site_idAC5
Number of Residues5
Detailsbinding site for residue SO4 A 305
ChainResidue
APRO82
AGLY83
AARG85
ALYS111
ALYS128

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

246031

PDB entries from 2025-12-10

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