Structure of PDB 7ara Chain A Binding Site BS01

Receptor Information
>7ara Chain A (length=139) Species: 12130 (rhinovirus A2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPSDMYVHVGNLIYRNLHLFNSEMHESILVSYSSDLIIYRTNTVGDDYIP
SCDCTQATYYCKHKNRYFPITVTSHDWYEIQESEYYPKHIQYNLLIGEGP
CEPGDCGGKLLCKHGVIGIVTAGGDNHVAFIDLRHFHCA
Ligand information
Ligand IDS7N
InChIInChI=1S/C22H33N3O5S/c1-14(2)19(25-22(29)30-13-17-9-7-6-8-10-17)21(28)23-15(3)20(27)24-18(16(4)26)11-12-31-5/h6-10,14-15,18-19H,11-13H2,1-5H3,(H,23,28)(H,24,27)(H,25,29)/t15-,18-,19+/m0/s1
InChIKeyXQQSDBOJVLTWFC-ZYSHUDEJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CSCC[CH](NC(=O)[CH](C)NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)C)C(C)=O
CACTVS 3.385CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(C)=O
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)N[C@@H](CCSC)C(=O)C)NC(=O)[C@@H](C(C)C)NC(=O)OCc1ccccc1
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)NC(C)C(=O)NC(CCSC)C(=O)C)NC(=O)OCc1ccccc1
FormulaC22 H33 N3 O5 S
Name(phenylmethyl) ~{N}-[(2~{R})-3-methyl-1-[[(2~{S})-1-[[(3~{S})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate;
Z-VAM-FMK;
zVAM.fmk
ChEMBL
DrugBank
ZINC
PDB chain7ara Chain A Residue 201 [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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PDB7ara Defining substrate selection by rhinoviral 2A proteinase through its crystal structure with the inhibitor zVAM.fmk.
Resolution2.243 Å
Binding residue
(original residue number in PDB)		H18 Y78 Q81 S83 Y85 G104 C106 T121 A122 G123 G124 H127
Binding residue
(residue number reindexed from 1)		H18 Y78 Q81 S83 Y85 G104 C106 T121 A122 G123 G124 H127
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
3.4.22.28: picornain 3C.
3.4.22.29: picornain 2A.
3.6.1.15: nucleoside-triphosphate phosphatase.
Gene Ontology
Molecular Function
GO:0008233 peptidase activity
Biological Process
GO:0006508 proteolysis
GO:0016032 viral process

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Molecular Function
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Biological Process
External links
PDB RCSB:7ara, PDBe:7ara, PDBj:7ara
PDBsum7ara
PubMed34315103
UniProtP04936|POLG_HRV2 Genome polyprotein

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