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3S68

Rat COMT in complex with SAM and Tolcapone at 1.85A, P3221, Rfree=22.0

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 222
ChainResidue
AASP141
AASP169
AASN170
ATCW227
AHOH229

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 223
ChainResidue
AHOH381
AASP3
ATHR4
ALYS5
AARG8

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE CL A 224
ChainResidue
AASP44
AALA45
ATYR200
AHOH299
AHOH300

site_idAC4
Number of Residues4
DetailsBINDING SITE FOR RESIDUE CL A 225
ChainResidue
AARG146
ATHR192
AHIS193
AHOH394

site_idAC5
Number of Residues2
DetailsBINDING SITE FOR RESIDUE CL A 226
ChainResidue
ALYS202
ALYS202

site_idAC6
Number of Residues12
DetailsBINDING SITE FOR RESIDUE TCW A 227
ChainResidue
ATRP38
AASP141
AHIS142
ATRP143
ALYS144
AASP169
AASN170
ALEU198
AGLU199
AMG222
ASAM228
AHOH229

site_idAC7
Number of Residues23
DetailsBINDING SITE FOR RESIDUE SAM A 228
ChainResidue
AMET40
AASN41
AVAL42
AGLU64
AGLY66
AALA67
ATYR68
ATYR71
ASER72
AGLU90
AMET91
ATYR95
AGLY117
AALA118
ASER119
AGLN120
AASP141
AHIS142
ATRP143
ATCW227
AHOH230
AHOH257
AHOH284

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

246704

PDB entries from 2025-12-24

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