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5K05

Crystal Structure of COMT in complex with 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole

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 Residues12
Detailsbinding site for residue 6P5 A 301
ChainResidue
AGLY66
ATRP143
AARG146
BARG78
ATYR68
AMET89
AGLU90
AILE91
AALA118
ASER119
AGLN120
AHIS142

site_idAC2
Number of Residues4
Detailsbinding site for residue SO4 A 302
ChainResidue
APRO82
AGLY83
AARG85
ALYS111

site_idAC3
Number of Residues3
Detailsbinding site for residue SO4 A 303
ChainResidue
AARG8
ATYR32
ALYS36

site_idAC4
Number of Residues2
Detailsbinding site for residue SO4 A 304
ChainResidue
AARG8
ATRP38

site_idAC5
Number of Residues12
Detailsbinding site for residue 6P5 B 301
ChainResidue
AARG78
BGLY66
BTYR68
BMET89
BGLU90
BILE91
BSER119
BGLN120
BHIS142
BTRP143
BARG146
BHOH417

site_idAC6
Number of Residues3
Detailsbinding site for residue SO4 B 302
ChainResidue
BARG8
BTYR32
BLYS36

site_idAC7
Number of Residues4
Detailsbinding site for residue SO4 B 303
ChainResidue
AARG11
BSER195
BSER196
BTYR197

site_idAC8
Number of Residues3
Detailsbinding site for residue SO4 B 304
ChainResidue
BTHR4
BLYS5
BHOH401

site_idAC9
Number of Residues2
Detailsbinding site for residue SO4 B 305
ChainResidue
BARG8
BTRP38

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

site_idSWS_FT_FI4
Number of Residues1
DetailsModified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"22673903","evidenceCode":"ECO:0007744"}]}
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 2025-07-16

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