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5P9R

humanized rat COMT in complex with 5-chloro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one

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 Residues5
Detailsbinding site for residue MG A 301
ChainResidue
AASP141
AASP169
AASN170
A7JJ303
AHOH413

site_idAC2
Number of Residues18
Detailsbinding site for residue SAH A 302
ChainResidue
ATYR68
ATYR71
ASER72
AGLU90
AILE91
AGLY117
AALA118
ASER119
AGLN120
AASP141
AHIS142
AARG146
AHOH402
AHOH469
AMET40
AVAL42
AGLY66
AALA67

site_idAC3
Number of Residues14
Detailsbinding site for residue 7JJ A 303
ChainResidue
ATRP38
AMET40
AASP141
AHIS142
ATRP143
AASP169
AASN170
ALEU198
AGLU199
AMG301
AHOH428
BTRP38
BLEU198
B7JJ303

site_idAC4
Number of Residues5
Detailsbinding site for residue MG B 301
ChainResidue
BASP141
BASP169
BASN170
B7JJ303
BHOH432

site_idAC5
Number of Residues19
Detailsbinding site for residue SAH B 302
ChainResidue
BMET40
BASN41
BVAL42
BGLY66
BALA67
BTYR68
BTYR71
BSER72
BGLU90
BILE91
BGLY117
BALA118
BSER119
BGLN120
BASP141
BHIS142
B7JJ303
BHOH403
BHOH466

site_idAC6
Number of Residues14
Detailsbinding site for residue 7JJ B 303
ChainResidue
ATRP38
ALEU198
A7JJ303
BTRP38
BMET40
BASP141
BHIS142
BTRP143
BASP169
BASN170
BGLU199
BMG301
BSAH302
BHOH415

site_idAC7
Number of Residues3
Detailsbinding site for residue CL B 304
ChainResidue
BGLY83
BARG85
BLYS111

site_idAC8
Number of Residues5
Detailsbinding site for residue NA B 305
ChainResidue
BVAL183
BARG184
BSER186
BPHE189
BHOH492

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues8
DetailsBinding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU01019","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"12237326","evidenceCode":"ECO:0000269"}]}
ChainResidueDetails

site_idSWS_FT_FI2
Number of Residues6
DetailsBinding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU01019","evidenceCode":"ECO:0000255"}]}
ChainResidueDetails

site_idSWS_FT_FI3
Number of Residues14
DetailsBinding site: {}
ChainResidueDetails

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

site_idMCSA2
Number of Residues5
DetailsM-CSA 915
ChainResidueDetails
BASP141metal ligand
BLYS144proton shuttle (general acid/base)
BASP169metal ligand
BASN170metal ligand
BGLU199electrostatic stabiliser

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PDB entries from 2026-01-21

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