Structure of PDB 6i3d Chain A Binding Site BS01

Receptor Information

>6i3d Chain A (length=214) Species: 9606 (Homo sapiens)

GDTKEQRILNHVLQHAEPGNAQSVLEAIDTYCEQKEWAMNVGDKKGKIVD
AVIQEHQPSVLLELGAYCGYSAVRMARLLSPGARLITIEINPDCAAITQR
MVDFAGVKDKVTLVVGASQDIIPQLKKKYDVDTLDMVFLDHWKDRYLPDT
LLLEECGLLRKGTVLLADNVICPGAPDFLAHVRGSSCFECTHYQSFLEYR
EVVDGLEKAIYKGP

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: 6i3d Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6i3d Equatorial Active Site Compaction and Electrostatic Reorganization in Catechol-O-methyltransferase.
• Resolution: 1.45 Å
• Binding residue (original residue number in PDB): W38 M40 W143 K144 N170 P174 E199
• Binding residue (residue number reindexed from 1): W37 M39 W142 K143 N169 P173 E198
• Annotation score: 1

Enzymatic activity

• 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:6i3d, PDBe:6i3d, PDBj:6i3d
• PDBsum: 6i3d
• PubMed: 31080692
• UniProt: P21964|COMT_HUMAN Catechol O-methyltransferase (Gene Name=COMT)