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5P9X

humanized rat catechol O-methyltransferase in complex with N-[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl]-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
A7JO306
AHOH436

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

site_idAC3
Number of Residues3
Detailsbinding site for residue CL A 303
ChainResidue
AALA45
ATYR200
AASP44

site_idAC4
Number of Residues5
Detailsbinding site for residue SO4 A 304
ChainResidue
AGLY83
AARG85
ALYS111
ALYS128
AHOH416

site_idAC5
Number of Residues13
Detailsbinding site for residue NHE A 305
ChainResidue
ALYS5
AGLU37
ATRP38
AALA96
AALA97
AGLN100
AILE114
ALEU115
AMET201
A7JO306
AHOH406
AHOH555
AHOH592

site_idAC6
Number of Residues26
Detailsbinding site for residue 7JO A 306
ChainResidue
AMET40
AGLY66
ATYR68
AGLU90
AILE91
AALA97
AGLN100
AGLN101
AGLY117
AALA118
ASER119
AGLN120
AASP141
AHIS142
ATRP143
ALYS144
AASP169
AASN170
AGLU199
AMG301
ANHE305
AHOH436
AHOH479
AHOH508
AHOH528
AHOH536

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
AILE91
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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