Structure of PDB 5k0e Chain A Binding Site BS01

Receptor Information

>5k0e Chain A (length=215) Species: 10116 (Rattus norvegicus)

GDTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMD
AVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQ
MLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDT
LLLEECGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYM
KVVDGLEKAIYQGPS

Ligand information

• Ligand ID: 6OZ
• InChI: InChI=1S/C17H19N3S/c1-11-16(21-12(2)18-11)14-10-15(20-19-14)17(3,4)13-8-6-5-7-9-13/h5-10H,1-4H3,(H,19,20)
• InChIKey: FAEGQXWWILYIST-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Cc1sc(c2[nH]nc(c2)C(C)(C)c3ccccc3)c(C)n1
  OpenEye OEToolkits 2.0.4: Cc1c(sc(n1)C)c2cc(n[nH]2)C(C)(C)c3ccccc3
  ACDLabs 12.01: c1(ccccc1)C(c2nnc(c2)c3c(C)nc(C)s3)(C)C
• Formula: C17 H19 N3 S
• Name: 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole
• ChEMBL: CHEMBL4793611
• ZINC: ZINC000584904693
• PDB chain: 5k0e Chain A Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5k0e Crystal Structure of COMT
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): Y68 M89 E90 I91 S119 H142 W143
• Binding residue (residue number reindexed from 1): Y67 M88 E89 I90 S118 H141 W142
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D141 K144 D169 N170 E199
• Catalytic site (residue number reindexed from 1): D140 K143 D168 N169 E198
• 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:5k0e, PDBe:5k0e, PDBj:5k0e
• PDBsum: 5k0e
• UniProt: P22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)