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5P9C

rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)benzamide at 1.70A

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
A77Q302
AHOH463

site_idAC2
Number of Residues24
Detailsbinding site for residue 77Q A 302
ChainResidue
AMET91
AALA97
AGLN100
AGLN101
AALA118
ASER119
AASP141
AHIS142
ATRP143
ALYS144
AASP169
AASN170
AGLU199
AMG301
AD1D305
AHOH409
AHOH448
AHOH463
AHOH494
AHOH508
AMET40
AGLY66
AMET89
AGLU90

site_idAC3
Number of Residues6
Detailsbinding site for residue SO4 A 303
ChainResidue
ATRP143
ALYS144
AASP145
AHOH403
AHOH448
AHOH467

site_idAC4
Number of Residues4
Detailsbinding site for residue K A 304
ChainResidue
AASN41
AVAL42
ATYR71
ASER72

site_idAC5
Number of Residues9
Detailsbinding site for residue D1D A 305
ChainResidue
ATRP38
AALA97
AGLN100
AASN116
ALEU198
AMET201
A77Q302
AHOH407
AHOH410

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues4
DetailsBINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU01019, ECO:0000269|PubMed:12237326
ChainResidueDetails
AASP141
AVAL42
ASER72
AGLU90

site_idSWS_FT_FI2
Number of Residues3
DetailsBINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU01019
ChainResidueDetails
AMET91
ASER119
AGLU64

site_idSWS_FT_FI3
Number of Residues5
DetailsBINDING:
ChainResidueDetails
ALYS144
AASP169
AASN170
AGLU199
AGLY117

site_idSWS_FT_FI4
Number of Residues3
DetailsMOD_RES: Phosphoserine => ECO:0007744|PubMed:22673903
ChainResidueDetails
ASER216
ASER217
ASER221

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 2024-06-12

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