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3HVK

Rat catechol O-methyltransferase in complex with a catechol-type, purine-containing bisubstrate inhibitor - humanized form

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 1
ChainResidue
AASP184
AASP212
AASN213
A719267
AHOH345

site_idAC2
Number of Residues3
DetailsBINDING SITE FOR RESIDUE CL A 265
ChainResidue
AASN84
AVAL85
ASER115

site_idAC3
Number of Residues4
DetailsBINDING SITE FOR RESIDUE CL A 2
ChainResidue
AALA88
ATYR243
AHOH338
AASP87

site_idAC4
Number of Residues10
DetailsBINDING SITE FOR RESIDUE NHE A 266
ChainResidue
ATRP81
AALA139
AGLN143
AILE157
ALEU158
ATYR173
AMET244
A719267
AHOH286
AHOH428

site_idAC5
Number of Residues31
DetailsBINDING SITE FOR RESIDUE 719 A 267
ChainResidue
AMG1
AHOH41
AMET83
AGLY109
ATYR111
AGLU133
AMET134
AASN135
ATYR138
AALA140
AGLN143
AGLN144
AGLY160
AALA161
ASER162
AGLN163
AASP184
AHIS185
ATRP186
ALYS187
AARG189
AASP212
AASN213
APRO217
ALEU241
AGLU242
ANHE266
AHOH312
AHOH345
AHOH401
AHOH425

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues4
DetailsBINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU01019, ECO:0000269|PubMed:12237326
ChainResidueDetails
AVAL85
ASER115
AGLU133
AASP184

site_idSWS_FT_FI2
Number of Residues3
DetailsBINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU01019
ChainResidueDetails
AGLU107
AMET134
ASER162

site_idSWS_FT_FI3
Number of Residues5
DetailsBINDING:
ChainResidueDetails
AGLY160
ALYS187
AASP212
AASN213
AGLU242

site_idSWS_FT_FI4
Number of Residues3
DetailsMOD_RES: Phosphoserine => ECO:0007744|PubMed:22673903
ChainResidueDetails
ASER259
ASER260
ASER264

Catalytic Information from CSA
site_idCSA1
Number of Residues2
DetailsAnnotated By Reference To The Literature 1vid
ChainResidueDetails
ALYS187
AGLU242

site_idMCSA1
Number of Residues5
DetailsM-CSA 915
ChainResidueDetails
AASP184metal ligand
ALYS187proton shuttle (general acid/base)
AASP212metal ligand
AASN213metal ligand
AGLU242electrostatic stabiliser

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PDB entries from 2024-05-01

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