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3NW9

Rat COMT in complex with a methylpurin-containing bisubstrate inhibitor

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 222
ChainResidue
AASP141
AASP169
AASN170
A637228
AHOH331

site_idAC2
Number of Residues3
DetailsBINDING SITE FOR RESIDUE CL A 223
ChainResidue
AASN41
AVAL42
ASER72

site_idAC3
Number of Residues3
DetailsBINDING SITE FOR RESIDUE CL A 224
ChainResidue
AALA45
ATYR200
AASP44

site_idAC4
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL A 225
ChainResidue
ACYS191

site_idAC5
Number of Residues3
DetailsBINDING SITE FOR RESIDUE CL A 226
ChainResidue
ATRP143
ALYS144
A637228

site_idAC6
Number of Residues8
DetailsBINDING SITE FOR RESIDUE NHE A 227
ChainResidue
AGLU37
ATRP38
AALA96
AGLN100
AILE114
ALEU115
AMET201
A637228

site_idAC7
Number of Residues30
DetailsBINDING SITE FOR RESIDUE 637 A 228
ChainResidue
AMET40
AGLY66
ATYR68
AGLU90
AMET91
AASN92
ATYR95
AALA97
AGLN100
AGLN101
AGLY117
AALA118
ASER119
AGLN120
AASP141
AHIS142
ATRP143
ALYS144
AARG146
AASP169
AASN170
APRO174
ALEU198
AGLU199
AMG222
ACL226
ANHE227
AHOH267
AHOH331
AHOH359

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

246704

PDB entries from 2025-12-24

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