Structure of PDB 7dnc Chain A Binding Site BS01

Receptor Information
>7dnc Chain A (length=179) Species: 39054 (Enterovirus A71) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLDFALSLLRRNIRQVQTDQGHFTMLGVRDRLAVLPRHSQPGKTIWVEHK
LVSVLDAVELVDEQGVNLELTLITLDTNEKFRDITKFIPENISTASDATL
VINTEHMPSMFVPVGDVVQYGFLNLSGKPTHRTMMYNFPTKAGQCGGVVT
SVGKVVGIHIGGNGRQGFCAGLKRSYFAS
Ligand information
Ligand IDFHR
InChIInChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
InChIKeyHPKJGHVHQWJOOT-ZJOUEHCJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc([nH]2)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O
CACTVS 3.385O=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)c3[nH]c4ccccc4c3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc([nH]2)C(=O)NC(CC3CCCCC3)C(=O)NC(CC4CCNC4=O)C=O
CACTVS 3.385O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)c3[nH]c4ccccc4c3
FormulaC25 H32 N4 O4
Name~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide
ChEMBLCHEMBL4796938
DrugBank
ZINC
PDB chain7dnc Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7dnc Design, Synthesis, and Biological Evaluation of Peptidomimetic Aldehydes as Broad-Spectrum Inhibitors against Enterovirus and SARS-CoV-2.
Resolution1.17 Å
Binding residue
(original residue number in PDB)		H40 E71 L127 T142 K143 A144 C147 H161 I162 G163 G164
Binding residue
(residue number reindexed from 1)		H38 E69 L125 T140 K141 A142 C145 H159 I160 G161 G162
Annotation score1
Enzymatic activity
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:7dnc, PDBe:7dnc, PDBj:7dnc
PDBsum7dnc
PubMed33872498
UniProtB8YLW0

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