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5P90

humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide at 1.24A

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
A769304
AHOH426

site_idAC2
Number of Residues3
Detailsbinding site for residue CL A 302
ChainResidue
AASN41
AVAL42
ASER72

site_idAC3
Number of Residues5
Detailsbinding site for residue CL A 303
ChainResidue
AALA45
ATYR200
AHOH578
AHOH640
AASP44

site_idAC4
Number of Residues22
Detailsbinding site for residue 769 A 304
ChainResidue
AMET40
AGLY66
AMET89
AILE91
AALA97
AGLN100
AGLN101
AALA118
ASER119
AASP141
AHIS142
ATRP143
ALYS144
AASP169
AASN170
AGLU199
AMG301
AD1D305
AHOH426
AHOH443
AHOH477
AHOH547

site_idAC5
Number of Residues9
Detailsbinding site for residue D1D A 305
ChainResidue
ATRP38
AALA97
AGLN100
AILE114
AASN116
AMET201
A769304
ANHE307
AHOH470

site_idAC6
Number of Residues8
Detailsbinding site for residue NHE A 306
ChainResidue
ATRP143
ALYS144
AASP145
AGLU190
AHOH410
AHOH422
AHOH477
AHOH619

site_idAC7
Number of Residues11
Detailsbinding site for residue NHE A 307
ChainResidue
ALYS36
AGLU37
ATRP38
AGLN100
AILE114
AASN116
AMET201
AD1D305
AHOH418
AHOH471
AHOH541

site_idAC8
Number of Residues5
Detailsbinding site for residue PO4 A 308
ChainResidue
APRO82
AGLY83
AARG85
ALYS111
ALYS128

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues4
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 Residues3
DetailsBinding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU01019","evidenceCode":"ECO:0000255"}]}
ChainResidueDetails

site_idSWS_FT_FI3
Number of Residues7
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

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PDB entries from 2026-01-21

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