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4XUE

Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd27b

Functional Information from GO Data
ChainGOidnamespacecontents
A0000287molecular_functionmagnesium ion binding
A0006584biological_processcatecholamine metabolic process
A0008171molecular_functionO-methyltransferase activity
A0016206molecular_functioncatechol O-methyltransferase activity
B0000287molecular_functionmagnesium ion binding
B0006584biological_processcatecholamine metabolic process
B0008171molecular_functionO-methyltransferase activity
B0016206molecular_functioncatechol O-methyltransferase activity
Functional Information from PDB Data
site_idAC1
Number of Residues13
Detailsbinding site for residue 43J B 301
ChainResidue
ALEU64
BGLU249
BMG302
BSAM303
BHOH420
APRO69
BMET90
BASP191
BHIS192
BTRP193
BLYS194
BASP219
BASN220

site_idAC2
Number of Residues5
Detailsbinding site for residue MG B 302
ChainResidue
BASP191
BASP219
BASN220
B43J301
BHOH420

site_idAC3
Number of Residues21
Detailsbinding site for residue SAM B 303
ChainResidue
BMET90
BASN91
BVAL92
BGLY116
BALA117
BTYR118
BTYR121
BSER122
BILE139
BGLU140
BILE141
BGLY167
BALA168
BSER169
BGLN170
BASP191
BHIS192
BTRP193
B43J301
BHOH422
BHOH433

site_idAC4
Number of Residues15
Detailsbinding site for residue 43J A 301
ChainResidue
AMET90
AASP191
AHIS192
ATRP193
ALYS194
AASP195
AASP219
AASN220
AGLU249
AMG302
ASAM303
AHOH417
BLEU64
BPRO69
BARG151

site_idAC5
Number of Residues5
Detailsbinding site for residue MG A 302
ChainResidue
AASP191
AASP219
AASN220
A43J301
AHOH417

site_idAC6
Number of Residues20
Detailsbinding site for residue SAM A 303
ChainResidue
AMET90
AASN91
AVAL92
AGLY116
AALA117
ATYR118
ATYR121
ASER122
AILE139
AGLU140
AILE141
AGLY167
ASER169
AGLN170
AASP191
AHIS192
ATRP193
A43J301
AHOH418
AHOH431

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues8
DetailsBINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU01019, ECO:0000269|PubMed:18486144
ChainResidueDetails
BVAL92
BSER122
BGLU140
BASP191
AVAL92
ASER122
AGLU140
AASP191

site_idSWS_FT_FI2
Number of Residues6
DetailsBINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU01019
ChainResidueDetails
BGLU114
BILE141
BSER169
AGLU114
AILE141
ASER169

site_idSWS_FT_FI3
Number of Residues8
DetailsBINDING:
ChainResidueDetails
BGLY167
BLYS194
BASN220
BGLU249
AGLY167
ALYS194
AASN220
AGLU249

site_idSWS_FT_FI4
Number of Residues2
DetailsBINDING: BINDING => ECO:0000269|PubMed:18486144
ChainResidueDetails
BASP219
AASP219

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PDB entries from 2025-06-25

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