Structure of PDB 1vid Chain A Binding Site BS03

Receptor Information

>1vid Chain A (length=213) Species: 10116 (Rattus norvegicus)

TKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDAV
IREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEMNPDYAAITQQML
NFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTLL
LEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMKV
VDGLEKAIYQGPS

Ligand information

• Ligand ID: DNC
• InChI: InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H
• InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
  OpenEye OEToolkits 1.5.0: c1c(cc(c(c1[N+](=O)[O-])O)O)[N+](=O)[O-]
  ACDLabs 10.04: [O-][N+](=O)c1cc([N+]([O-])=O)cc(O)c1O
• Formula: C6 H4 N2 O6
• Name: 3,5-DINITROCATECHOL
• ChEMBL: CHEMBL168276
• DrugBank: DB02105
• ZINC: ZINC000002170217
• PDB chain: 1vid Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1vid Crystal structure of catechol O-methyltransferase.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): W38 W143 K144 N170 P174 E199
• Binding residue (residue number reindexed from 1): W35 W140 K141 N167 P171 E196
• Annotation score: 1
• Binding affinity: BindingDB: IC50=12nM

Enzymatic activity

• Catalytic site (original residue number in PDB): D141 K144 D169 N170 E199
• Catalytic site (residue number reindexed from 1): D138 K141 D166 N167 E196
• 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

External links

• PDB: RCSB:1vid, PDBe:1vid, PDBj:1vid
• PDBsum: 1vid
• PubMed: 8127373
• UniProt: P22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)