Structure of PDB 1qa7 Chain D Binding Site BS01

Receptor Information

>1qa7 Chain D (length=217) Species: 12092 (Hepatovirus A)

STLEIAGLVRKNLVQFGVGEKNGSVRWVMNALGVKDDWLLVPSHAYKFEK
DYEMMEFYFNRGGTYYSISAGNVVIQSLDVGAQDVVLMKVPTIPKFRDIT
QHFIKKGDVPRALNRLATLVTTVNGTPMLISEGPLKMEEKATYVHKKNDG
TTVDLTVDQAWRGKGEGLPGMCGGALVSSNQSIQNAILGIHVAGGNSILV
AKLVTQEMFQNIDKKIE

Ligand information

• Ligand ID: IVF
• InChI: InChI=1S/C16H22IN3O3/c1-10(2)14(20-13(21)9-17)16(23)19-12(15(18)22)8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H2,18,22)(H,19,23)(H,20,21)/t12-,14-/m0/s1
• InChIKey: IBXSBHDYMGMZJA-JSGCOSHPSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N)NC(=O)CI
  ACDLabs 12.01: ICC(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)C(C)C
  CACTVS 3.370: CC(C)[C@H](NC(=O)CI)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
  OpenEye OEToolkits 1.7.6: CC(C)C(C(=O)NC(Cc1ccccc1)C(=O)N)NC(=O)CI
  CACTVS 3.370: CC(C)[CH](NC(=O)CI)C(=O)N[CH](Cc1ccccc1)C(N)=O
• Formula: C16 H22 I N3 O3
• Name: N-(iodoacetyl)-L-valyl-L-phenylalaninamide;
  iodoacetyl-valyl-phenylalanyl-amide
• ZINC: ZINC000098209031
• PDB chain: 1qa7 Chain D Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1qa7 Crystal structure of an inhibitor complex of the 3C proteinase from hepatitis A virus (HAV) and implications for the polyprotein processing in HAV.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): W27 V28 M29 N124 G170 C172
• Binding residue (residue number reindexed from 1): W27 V28 M29 N124 G170 C172
• 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:1qa7, PDBe:1qa7, PDBj:1qa7
• PDBsum: 1qa7
• PubMed: 10603326
• UniProt: P08617|POLG_HAVHM Genome polyprotein