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5P97

rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(1-methylimidazol-4-yl)methyl]benzamide at 1.30A

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
A77K308
AHOH428

site_idAC2
Number of Residues4
Detailsbinding site for residue CL A 302
ChainResidue
AASP44
AALA45
ATYR200
AHOH551

site_idAC3
Number of Residues4
Detailsbinding site for residue CL A 303
ChainResidue
AASN41
AVAL42
ASER72
AHOH534

site_idAC4
Number of Residues1
Detailsbinding site for residue CL A 304
ChainResidue
ASER119

site_idAC5
Number of Residues11
Detailsbinding site for residue NHE A 305
ChainResidue
AGLU37
ATRP38
AGLN100
AILE114
ALEU115
ATYR130
AMET201
A77K308
AHOH403
AHOH549
AHOH583

site_idAC6
Number of Residues6
Detailsbinding site for residue SO4 A 306
ChainResidue
APRO82
AGLY83
AARG85
ALYS111
ALYS128
AHOH531

site_idAC7
Number of Residues4
Detailsbinding site for residue SO4 A 307
ChainResidue
AASP3
ATHR4
ALYS5
AARG8

site_idAC8
Number of Residues20
Detailsbinding site for residue 77K A 308
ChainResidue
AMET40
AALA97
AGLN100
AGLN101
AASP141
AHIS142
ATRP143
ALYS144
AASP169
AASN170
APRO174
AGLU199
AMG301
ANHE305
AHOH428
AHOH434
AHOH495
AHOH500
AHOH515
AHOH534

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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