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5LQA

rat catechol O-methyltransferase at high pH in complex with a bisubstrate inhibitor

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 Residues15
Detailsbinding site for residue NHE A 301
ChainResidue
AGLU37
AHOH407
AHOH410
AHOH412
AHOH570
AHOH577
AHOH582
ATRP38
AALA96
AGLN100
ATHR113
AILE114
ALEU115
AMET201
A619302

site_idAC2
Number of Residues32
Detailsbinding site for residue 619 A 302
ChainResidue
AMET40
AGLY66
ATYR68
AGLU90
AMET91
AASN92
ATYR95
AALA97
AGLN100
AGLN101
AGLY117
AALA118
ASER119
AGLN120
AASP141
AHIS142
ATRP143
ALYS144
AARG146
AASP169
AASN170
APRO174
ALEU198
AGLU199
ANHE301
AMG305
AHOH428
AHOH479
AHOH505
AHOH519
AHOH532
AHOH580

site_idAC3
Number of Residues7
Detailsbinding site for residue SO4 A 303
ChainResidue
AASP3
ATHR4
ALYS5
AARG8
AHOH406
AHOH491
AHOH525

site_idAC4
Number of Residues5
Detailsbinding site for residue SO4 A 304
ChainResidue
APRO82
AGLY83
AARG85
ALYS111
AHOH621

site_idAC5
Number of Residues5
Detailsbinding site for residue MG A 305
ChainResidue
AASP141
AASP169
AASN170
A619302
AHOH428

site_idAC6
Number of Residues3
Detailsbinding site for residue CL A 306
ChainResidue
AASN41
AVAL42
ASER72

site_idAC7
Number of Residues5
Detailsbinding site for residue CL A 307
ChainResidue
AASP44
AALA45
ATYR200
AHOH524
AHOH652

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

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

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

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 2024-08-07

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