Structure of PDB 5dp8 Chain A Binding Site BS01

Receptor Information
>5dp8 Chain A (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 ID5ED
InChIInChI=1S/C27H36N4O6/c1-2-37-23(32)11-10-21(17-20-13-15-28-24(20)33)30-25(34)22(16-19-6-4-3-5-7-19)31-27(36)26(35)29-14-12-18-8-9-18/h3-7,10-11,18,20-22H,2,8-9,12-17H2,1H3,(H,28,33)(H,29,35)(H,30,34)(H,31,36)/t20-,21+,22-/m0/s1
InChIKeyHYAHTJFZAHAFHT-BDTNDASRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(=O)NCCC3CC3
OpenEye OEToolkits 1.9.2CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(=O)NCCC3CC3
ACDLabs 12.01N1CCC(C1=O)CC(NC(C(NC(C(=O)NCCC2CC2)=O)Cc3ccccc3)=O)C=[C@H]C(OCC)=O
OpenEye OEToolkits 1.9.2CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C(=O)NCCC3CC3
CACTVS 3.385CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)C(=O)NCCC3CC3
FormulaC27 H36 N4 O6
Nameethyl (2Z,4S)-4-[(N-{[(2-cyclopropylethyl)amino](oxo)acetyl}-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
ChEMBL
DrugBank
ZINC
PDB chain5dp8 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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PDB5dp8 Fragment-wise design of inhibitors to 3C proteinase from enterovirus 71
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H40 E71 N126 L127 S128 T142 K143 A144 G145 C147 I162 G163 G164
Binding residue
(residue number reindexed from 1)		H41 E72 N127 L128 S129 T143 K144 A145 G146 C148 I163 G164 G165
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.36,IC50=0.44uM
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
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Biological Process
External links
PDB RCSB:5dp8, PDBe:5dp8, PDBj:5dp8
PDBsum5dp8
PubMed26987809
UniProtA9XG43

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