Structure of PDB 3sji Chain A Binding Site BS01

Receptor Information
>3sji Chain A (length=179) Species: 31704 (Coxsackievirus A16) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDFALSLLRRNIRQVQTDQGHFTMLGVRDRLAILPRHSQPGKTIWVEHKL
INVLDAVELVDEQGVNLELTLVTLDTNEKFRDVTKFIPETITGASDATLI
INTEHMPSMFVPVGDVVQYGFLNLSGKPTHRTMMYNFPTKAGQCGGVVTS
VGKIIGIHIGGNGRQGFCAGLKRGYFASE
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 chain3sji 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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PDB3sji Enterovirus 71 and Coxsackievirus A16 3C Proteases: Binding to Rupintrivir and Their Substrates and Anti-Hand, Foot, and Mouth Disease Virus Drug Design.
Resolution1.798 Å
Binding residue
(original residue number in PDB)		H40 E71 L125 L127 S128 K130 T142 K143 A144 C147 H161 I162 G163 G164 N165
Binding residue
(residue number reindexed from 1)		H37 E68 L122 L124 S125 K127 T139 K140 A141 C144 H158 I159 G160 G161 N162
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.69,IC50=2.06uM
Enzymatic activity
Catalytic site (original residue number in PDB) H40 E71 G145 C147
Catalytic site (residue number reindexed from 1) H37 E68 G142 C144
Enzyme Commision number 3.4.22.28: picornain 3C.
Gene Ontology
Molecular Function
GO:0004197 cysteine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3sji, PDBe:3sji, PDBj:3sji
PDBsum3sji
PubMed21795339
UniProtC8CIL7

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