Structure of PDB 5gsw Chain E Binding Site BS01

Receptor Information
>5gsw Chain E (length=181) Species: 39054 (Enterovirus A71) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPSLDFALSLLRRNVRQVQTDQGHFTMLGVRDRLAVLPRHSQPGKTIWIE
HKLVNVLDAVELVDEQGVSLELTLITLDTNEKFRDITKFIPENISTASDA
TLVINTEHMPSMFVPVGDVVQYGFLNLSGKPTHRTMMYNFPTKAGQCGGV
VTSVGKIIGIHIGGNGRQGFCAGLKRSYFAS
Ligand information
Ligand ID5GI
InChIInChI=1S/C22H25FN4O5/c1-13-9-19(27-32-13)22(31)26-18(10-14-4-6-16(23)7-5-14)21(30)25-17(12-28)11-15-3-2-8-24-20(15)29/h4-7,9,12,15,17-18H,2-3,8,10-11H2,1H3,(H,24,29)(H,25,30)(H,26,31)/t15-,17-,18-/m0/s1
InChIKeyWADSSBASHJFVSS-SZMVWBNQSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1onc(c1)C(=O)N[CH](Cc2ccc(F)cc2)C(=O)N[CH](C[CH]3CCCNC3=O)C=O
OpenEye OEToolkits 2.0.5Cc1cc(no1)C(=O)N[C@@H](Cc2ccc(cc2)F)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C=O
OpenEye OEToolkits 2.0.5Cc1cc(no1)C(=O)NC(Cc2ccc(cc2)F)C(=O)NC(CC3CCCNC3=O)C=O
CACTVS 3.385Cc1onc(c1)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C=O
FormulaC22 H25 F N4 O5
Name~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]propan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
ChEMBLCHEMBL3741228
DrugBank
ZINCZINC000653795303
PDB chain5gsw Chain E Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5gsw Structure of the Enterovirus 71 3C Protease in Complex with NK-1.8k and Indications for the Development of Antienterovirus Protease Inhibitor
Resolution3.19 Å
Binding residue
(original residue number in PDB)		R39 H40 E71 T142 K143 C147 H161 I162 G163 G164
Binding residue
(residue number reindexed from 1)		R39 H40 E71 T142 K143 C147 H161 I162 G163 G164
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H40 E71 G145 C147
Catalytic site (residue number reindexed from 1) H40 E71 G145 C147
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004197 cysteine-type endopeptidase activity
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis
GO:0018144 RNA-protein covalent cross-linking
GO:0019062 virion attachment to host cell
GO:0046718 symbiont entry into host cell
Cellular Component
GO:0005737 cytoplasm
GO:0030430 host cell cytoplasm
GO:0039618 T=pseudo3 icosahedral viral capsid

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5gsw, PDBe:5gsw, PDBj:5gsw
PDBsum5gsw
PubMed28461310
UniProtE7E815

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