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5LQR

Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide

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
A72W305
AHOH421

site_idAC2
Number of Residues3
Detailsbinding site for residue CL A 302
ChainResidue
AASN41
AVAL42
ASER72

site_idAC3
Number of Residues4
Detailsbinding site for residue CL A 303
ChainResidue
AALA45
ATYR200
AHOH524
AASP44

site_idAC4
Number of Residues8
Detailsbinding site for residue NHE A 304
ChainResidue
AGLU37
ATRP38
AALA96
AILE114
AHOH409
AHOH467
AHOH537
AHOH549

site_idAC5
Number of Residues28
Detailsbinding site for residue 72W A 305
ChainResidue
AMET40
AGLY66
ATYR68
AGLU90
AMET91
ATYR95
AALA97
AGLN100
AGLN101
AGLY117
AALA118
ASER119
AGLN120
AASP141
AHIS142
ATRP143
ALYS144
AASP169
AASN170
APRO174
ALEU198
AGLU199
AMG301
AHOH421
AHOH494
AHOH530
AHOH544
AHOH557

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

248636

PDB entries from 2026-02-04

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