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3NWE

Rat COMT in complex with a methylated desoxyribose bisubstrate-containing inhibitor avoids hydroxyl group

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 222
ChainResidue
AASP141
AASP169
AASN170
A662227
AHOH345

site_idAC2
Number of Residues3
DetailsBINDING SITE FOR RESIDUE CL A 223
ChainResidue
AASN41
AVAL42
ASER72

site_idAC3
Number of Residues3
DetailsBINDING SITE FOR RESIDUE CL A 224
ChainResidue
AALA45
ATYR200
AASP44

site_idAC4
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 A 225
ChainResidue
AGLY83
AARG85
AASP110
ALYS111

site_idAC5
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 226
ChainResidue
AASP3
ATHR4
ALYS5
AARG8
AHOH395

site_idAC6
Number of Residues26
DetailsBINDING SITE FOR RESIDUE 662 A 227
ChainResidue
AMET40
AGLY66
AMET89
AGLU90
AILE91
AASN92
AALA97
AGLN100
AGLN101
AGLY117
AALA118
ASER119
AGLN120
AASP141
AHIS142
ATRP143
ALYS144
AARG146
AASP169
AASN170
ALEU198
AGLU199
AMG222
AHOH269
AHOH318
AHOH345

site_idAC7
Number of Residues6
DetailsBINDING SITE FOR RESIDUE NHE A 228
ChainResidue
AGLU37
ATRP38
AALA96
AGLN100
AILE114
AMET201

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
AILE91
ASER119

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

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 2024-07-10

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