Structure of PDB 5c1x Chain B Binding Site BS01

Receptor Information
>5c1x Chain B (length=181) Species: 39054 (Enterovirus A71) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGPSLDFALSLLRRNVRQVQTDQGHFTMLGVRDRLAVLPRHSQPGKTIWI
EHKLVNILDAVELVDEQGVNLELTLITLDTNEKFRDITKFIPENISTASD
ATLVINTEHMPSMFVPVGDVVQYGFLNLSGKPTHRTMMYNFPTKAGQCGG
VVTSVGKVIGIHIGGNGRQGFCAGLKRSYFA
Ligand information
Ligand IDGHX
InChIInChI=1S/C24H29N3O5/c28-15-20(14-19-11-12-25-22(19)29)26-23(30)21(13-17-7-3-1-4-8-17)27-24(31)32-16-18-9-5-2-6-10-18/h1-10,19-21,28H,11-16H2,(H,25,29)(H,26,30)(H,27,31)/t19-,20-,21-/m0/s1
InChIKeySDSQZWABGUFEMG-ACRUOGEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)NC(CC2CCNC2=O)CO)NC(=O)OCc3ccccc3
CACTVS 3.385OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3ccccc3
FormulaC24 H29 N3 O5
Name(phenylmethyl) N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate
ChEMBL
DrugBank
ZINC
PDB chain5c1x Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5c1x Optimize the interactions at S4 with efficient inhibitors targeting 3C proteinase from enterovirus 71
Resolution1.86 Å
Binding residue
(original residue number in PDB)
H40 E71 N126 L127 S128 T142 K143 A144 C147 H161 I162 G163 G164
Binding residue
(residue number reindexed from 1)
H41 E72 N127 L128 S129 T143 K144 A145 C148 H162 I163 G164 G165
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H40 E71 G145 C147
Catalytic site (residue number reindexed from 1) H41 E72 G146 C148
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:0004197 cysteine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function

View graph for
Biological Process
External links
PDB RCSB:5c1x, PDBe:5c1x, PDBj:5c1x
PDBsum5c1x
PubMed27185390
UniProtA9XG43

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