Structure of PDB 2h6m Chain A Binding Site BS02

Receptor Information
>2h6m Chain A (length=212) Species: 12092 (Hepatovirus A) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STLEIAGLVRKNLVQFGVGEKNGSVRWVMNALGVKDDWLLVPSHAYKFEK
DYEMMEFYFNRGGTYYSISAGNVVIQSLDVGFQDVVLMKVPTIPKFRDIT
QHFIKKGDVPRALNRLATLVTTVNGTPMLISEGPLKMEEKATYVHKKNDG
TTVDLTVDQAWRGKGEGLPGMCGGALVSSNQSIQNAILGIHVAGGNSILV
AKLVTQEMFQNI
Ligand information
Ligand IDBBL
InChIInChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKeyTYRGLVWXHJRKMT-QMMMGPOBSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(NC(=O)OCc1ccccc1)C
OpenEye OEToolkits 1.5.0CC(C(=O)O)NC(=O)OCc1ccccc1
CACTVS 3.341C[CH](NC(=O)OCc1ccccc1)C(O)=O
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)O)NC(=O)OCc1ccccc1
CACTVS 3.341C[C@H](NC(=O)OCc1ccccc1)C(O)=O
FormulaC11 H13 N O4
NameN-[(BENZYLOXY)CARBONYL]-L-ALANINE;
N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE
ChEMBLCHEMBL1231234
DrugBankDB04634
ZINCZINC000082067834
PDB chain2h6m Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2h6m An episulfide cation (thiiranium ring) trapped in the active site of HAV 3C proteinase inactivated by peptide-based ketone inhibitors.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		H44 R97 H102 C172
Binding residue
(residue number reindexed from 1)		H44 R97 H102 C172
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2h6m, PDBe:2h6m, PDBj:2h6m
PDBsum2h6m
PubMed16860823
UniProtP08617|POLG_HAVHM Genome polyprotein

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