Structure of PDB 5fhr Chain A Binding Site BS01

Receptor Information
>5fhr 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
LLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLELMK
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 chain5fhr Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fhr 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)		W81 W186 K187 N213
Binding residue
(residue number reindexed from 1)		W36 W141 K142 N168
Annotation score1
Binding affinityBindingDB: IC50=12nM
Enzymatic activity
Catalytic site (original residue number in PDB) D184 K187 D212 N213 E242
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:5fhr, PDBe:5fhr, PDBj:5fhr
PDBsum5fhr
PubMed26797714
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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