Structure of PDB 3qzq Chain A Binding Site BS01

Receptor Information
>3qzq Chain A (length=176) Species: 39054 (Enterovirus A71) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFALSLLRRNVRQVQTDQGHFTMLGVRDRLAVLPRHSQPGKTIWIEHKLV
NVLDAVELVDEQGVNLDLTLITLDTNEKFRDITKFIPENISTASDATLVI
NTEHMPSMFVPVGDVVQYGFLNLSGKPTHRTMMYNFPTKAGQCGGVVTSV
GKIIGIHIGGNGRQGFCAGLKRSYFA
Ligand information
Ligand IDAG7
InChIInChI=1S/C31H41FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-9,14,18,21-22,24,28H,5,10-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/t21-,22+,24+,28-/m0/s1
InChIKeyLMIUALQNZXJHOG-IFILWLFVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NC(C(=O)CC(C(=O)NC(CC1C(=O)NCC1)CCC(=O)OCC)Cc2ccc(F)cc2)C(C)C)c3noc(c3)C
CACTVS 3.370CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC(=O)[CH](NC(=O)c2cc(C)on2)C(C)C)Cc3ccc(F)cc3
OpenEye OEToolkits 1.7.2CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccc(cc2)F)CC(=O)C(C(C)C)NC(=O)c3cc(on3)C
CACTVS 3.370CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c2cc(C)on2)C(C)C)Cc3ccc(F)cc3
OpenEye OEToolkits 1.7.2CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccc(cc2)F)CC(=O)[C@H](C(C)C)NC(=O)c3cc(on3)C
FormulaC31 H41 F N4 O7
Name4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER;
RUPINTRIVIR, bound form
ChEMBL
DrugBank
ZINCZINC000014880293
PDB chain3qzq Chain A Residue 501 [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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PDB3qzq Crystal Structures of Enterovirus 71 3C Protease Complexed with Rupintrivir Reveal the Roles of Catalytically Important Residues.
Resolution1.7001 Å
Binding residue
(original residue number in PDB)		R39 H40 L125 N126 L127 S128 K130 T142 K143 A144 C147 H161 G163 G164 N165 F170
Binding residue
(residue number reindexed from 1)		R35 H36 L121 N122 L123 S124 K126 T138 K139 A140 C143 H157 G159 G160 N161 F166
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.64,IC50=2.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) H40 D71 G145 C147
Catalytic site (residue number reindexed from 1) H36 D67 G141 C143
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:3qzq, PDBe:3qzq, PDBj:3qzq
PDBsum3qzq
PubMed21813612
UniProtE7E815

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