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6LFE

Rat-COMT, Nitecapone,SAM and Mg bond

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 Residues22
Detailsbinding site for residue SAM A 301
ChainResidue
AMET40
AMET91
ATYR95
AGLY117
AALA118
ASER119
AGLN120
AASP141
AHIS142
ATRP143
AEAO302
AASN41
AHOH424
AHOH503
AHOH525
AVAL42
AGLY66
AALA67
ATYR68
ATYR71
ASER72
AGLU90

site_idAC2
Number of Residues15
Detailsbinding site for residue EAO A 302
ChainResidue
ATRP38
AGLN100
AGLN101
AASN104
AASP141
AHIS142
ATRP143
ALYS144
AASP169
AASN170
AGLU199
ASAM301
AMG303
APEG306
AHOH420

site_idAC3
Number of Residues5
Detailsbinding site for residue MG A 303
ChainResidue
AASP141
AASP169
AASN170
AEAO302
AHOH420

site_idAC4
Number of Residues5
Detailsbinding site for residue IPA A 304
ChainResidue
ACYS33
ATHR34
ALYS36
AGLU37
ATRP38

site_idAC5
Number of Residues6
Detailsbinding site for residue IPA A 305
ChainResidue
ATRP38
AALA96
AGLN100
AASN116
AHOH414
AHOH562

site_idAC6
Number of Residues5
Detailsbinding site for residue PEG A 306
ChainResidue
AGLN109
ATRP143
AEAO302
AHOH410
AHOH516

site_idAC7
Number of Residues4
Detailsbinding site for residue PEG A 307
ChainResidue
AILE172
AARG184
AHIS193
AHOH526

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

246031

PDB entries from 2025-12-10

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