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5P91

humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-[5-(2-methylpyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzamide at 1.20A

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
A76B306
AHOH422

site_idAC2
Number of Residues4
Detailsbinding site for residue CL A 302
ChainResidue
AASN41
AVAL42
ATYR71
ASER72

site_idAC3
Number of Residues4
Detailsbinding site for residue CL A 303
ChainResidue
AASP44
AALA45
ATYR200
AHOH520

site_idAC4
Number of Residues8
Detailsbinding site for residue NHE A 304
ChainResidue
AGLU37
ATRP38
AGLN100
AILE114
ALEU115
AMET201
A76B306
AHOH428

site_idAC5
Number of Residues5
Detailsbinding site for residue SO4 A 305
ChainResidue
AGLY83
AARG85
AASP110
ALYS111
ALYS128

site_idAC6
Number of Residues28
Detailsbinding site for residue 76B A 306
ChainResidue
AMET40
AGLY66
AMET89
AGLU90
AILE91
AALA97
AGLN100
AGLN101
AGLY117
AALA118
ASER119
AASP141
AHIS142
ATRP143
ALYS144
AASP169
AASN170
AGLU199
AMG301
ANHE304
AHOH401
AHOH405
AHOH410
AHOH417
AHOH422
AHOH495
AHOH497
AHOH500

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

247947

PDB entries from 2026-01-21

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