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5P9V

humanized rat COMT in complex with 8-hydroxy-6-(2-methylpyridin-3-yl)-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
Functional Information from PDB Data
site_idAC1
Number of Residues5
Detailsbinding site for residue MG A 301
ChainResidue
AASP141
AASP169
AASN170
A7JM306
AHOH432

site_idAC2
Number of Residues3
Detailsbinding site for residue CL A 302
ChainResidue
AASP44
AALA45
ATYR200

site_idAC3
Number of Residues6
Detailsbinding site for residue SO4 A 303
ChainResidue
AARG85
ALYS111
ALYS128
AHOH417
AHOH510
AGLY83

site_idAC4
Number of Residues23
Detailsbinding site for residue SAH A 304
ChainResidue
AMET40
AASN41
AVAL42
AGLY66
AALA67
ATYR68
ATYR71
ASER72
AMET89
AGLU90
AILE91
AGLY117
AALA118
ASER119
AGLN120
AASP141
AHIS142
AARG146
A7JM306
AHOH430
AHOH505
AHOH572
AHOH612

site_idAC5
Number of Residues7
Detailsbinding site for residue D1D A 305
ChainResidue
ATRP38
AALA97
AGLN100
AASN116
AMET201
AHOH450
AHOH542

site_idAC6
Number of Residues12
Detailsbinding site for residue 7JM A 306
ChainResidue
AALA97
AGLN100
AASP141
AHIS142
ATRP143
AASP169
AASN170
AGLU199
AMG301
ASAH304
AHOH432
AHOH531

site_idAC7
Number of Residues11
Detailsbinding site for residue CXS A 307
ChainResidue
ALEU152
AGLU155
ATYR182
ASER188
APHE189
ATYR197
ALYS202
APRO215
AHOH402
AHOH527
AHOH547

site_idAC8
Number of Residues6
Detailsbinding site for residue CXS A 308
ChainResidue
AASP3
AARG8
ATYR32
ALYS36
AHOH422
AHOH545

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

site_idSWS_FT_FI2
Number of Residues3
DetailsBINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU01019
ChainResidueDetails
AILE91
ASER119
AGLU64

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

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 2024-06-12

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