Structure of PDB 2a4o Chain A Binding Site BS02

Receptor Information

>2a4o Chain A (length=212) Species: 12100 (Human hepatitis A virus Hu/Northern Africa/MBB/1978)

STLEIAGLVRKNLVQFGVGEKNGSVRWVMNALGVKDDWLLVPSHAYKFEK
DYEMMEFYFNRGGTYYSISAGNVVIQSLDVGFQDVVLMKVPTIPKFRDIT
QHFIKKGDVPRALNRLATLVTTVNGTPMLISEGPLKMEEKATYVHKKNDG
TTVDLTVDQAWRGKGEGLPGMCGGALVSSNQSIQNAILGIHVAGGNSILV
AKLVTQEMFQNI

Ligand information

• Ligand ID: VAL
• InChI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
• InChIKey: KZSNJWFQEVHDMF-BYPYZUCNSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)C(N)C(C)C
  OpenEye OEToolkits 1.5.0: CC(C)C(C(=O)O)N
  OpenEye OEToolkits 1.5.0: CC(C)[C@@H](C(=O)O)N
  CACTVS 3.341: CC(C)[C@H](N)C(O)=O
  CACTVS 3.341: CC(C)[CH](N)C(O)=O
• Formula: C5 H11 N O2
• Name: VALINE
• ChEMBL: CHEMBL43068
• DrugBank: DB00161
• ZINC: ZINC000000895099
• PDB chain: 2a4o Chain A Residue 307

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2a4o Dual Modes of Modification of Hepatitis A Virus 3C Protease by a Serine-derived beta-Lactone: Selective Crystallization and Formation of a Functional Catalytic Triad in the Active Site
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): V28 P169 G170
• Binding residue (residue number reindexed from 1): V28 P169 G170
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.7.48: RNA-directed RNA polymerase.
  3.4.22.28: picornain 3C.
  3.6.1.15: nucleoside-triphosphate phosphatase.

Gene Ontology

Molecular Function

• GO:0004197 cysteine-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:2a4o, PDBe:2a4o, PDBj:2a4o
• PDBsum: 2a4o
• PubMed: 16288920
• UniProt: P13901|POLG_HAVMB Genome polyprotein