Structure of PDB 5fhq Chain A Binding Site BS02

Receptor Information
>5fhq Chain A (length=213) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDA
VIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEMNPDYAAITQQM
LNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTL
LLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMK
VVDGLEKAIYQGP
Ligand information
Ligand IDDNC
InChIInChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H
InChIKeyVDCDWNDTNSWDFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1c(cc(c(c1[N+](=O)[O-])O)O)[N+](=O)[O-]
ACDLabs 10.04[O-][N+](=O)c1cc([N+]([O-])=O)cc(O)c1O
FormulaC6 H4 N2 O6
Name3,5-DINITROCATECHOL
ChEMBLCHEMBL168276
DrugBankDB02105
ZINCZINC000002170217
PDB chain5fhq Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fhq Effects of Active-Site Modification and Quaternary Structure on the Regioselectivity of Catechol-O-Methyltransferase.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		W38 W143 K144 N170 P174
Binding residue
(residue number reindexed from 1)		W36 W141 K142 N168 P172
Annotation score1
Binding affinityBindingDB: IC50=12nM
Enzymatic activity
Catalytic site (original residue number in PDB) D141 K144 D169 N170 E199
Catalytic site (residue number reindexed from 1) D139 K142 D167 N168 E197
Enzyme Commision number 2.1.1.6: catechol O-methyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0008171 O-methyltransferase activity
GO:0016206 catechol O-methyltransferase activity
Biological Process
GO:0006584 catecholamine metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5fhq, PDBe:5fhq, PDBj:5fhq
PDBsum5fhq
PubMed26797714
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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