Structure of PDB 6aw9 Chain C Binding Site BS01

Receptor Information

>6aw9 Chain C (length=210) Species: 1026970 (Nannospalax galili)

TKEQRILRYVQQHAKPDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDEVI
QEHNPSLVLELGAYCGYSAVRMARLLSPGARLLTMEKNPDYAAITQQMLN
FAGLQDKVTILIGASQDLIPQLKKYDVDTLDMVFLDHWKDRYLPDTILLE
ECGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMKVVD
GLEKAVYKGP

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 6aw9 Chain C Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6aw9 Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution
• Resolution: 2.55 Å
• Binding residue (original residue number in PDB): D140 D168 N169 E198
• Binding residue (residue number reindexed from 1): D136 D164 N165 E194
• 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:0008168 methyltransferase activity
• GO:0008171 O-methyltransferase activity
• GO:0016206 catechol O-methyltransferase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006584 catecholamine metabolic process
• GO:0032259 methylation
• GO:0032502 developmental process
• GO:0042417 dopamine metabolic process
• GO:0042424 catecholamine catabolic process

Cellular Component

• GO:0005886 plasma membrane
• GO:0016020 membrane
• GO:0030424 axon
• GO:0030425 dendrite

External links

• PDB: RCSB:6aw9, PDBe:6aw9, PDBj:6aw9
• PDBsum: 6aw9
• UniProt: A0A452CSQ2