Structure of PDB 5dp5 Chain A Binding Site BS01

Receptor Information
>5dp5 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 ID5E9
InChIInChI=1S/C26H36FN3O5/c1-4-35-23(32)10-9-21(14-18-11-12-29-25(18)33)30-26(34)19(15-22(31)24(28)16(2)3)13-17-5-7-20(27)8-6-17/h5-10,16,18-19,21,24H,4,11-15,28H2,1-3H3,(H,29,33)(H,30,34)/t18-,19+,21+,24-/m0/s1
InChIKeyXNNMMJDBDBVGGO-HSJYVMOXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccc(cc2)F)CC(=O)[C@H](C(C)C)N
CACTVS 3.385CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC(=O)[CH](N)C(C)C)Cc2ccc(F)cc2
CACTVS 3.385CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](N)C(C)C)Cc2ccc(F)cc2
ACDLabs 12.01C(CC(C(N)C(C)C)=O)(Cc1ccc(cc1)F)C(NC(/C=C\C(=O)OCC)CC2CCNC2=O)=O
OpenEye OEToolkits 1.9.2CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(Cc2ccc(cc2)F)CC(=O)C(C(C)C)N
FormulaC26 H36 F N3 O5
Nameethyl (2Z,4S)-4-{[(2R,5S)-5-amino-2-(4-fluorobenzyl)-6-methyl-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
ChEMBL
DrugBank
ZINC
PDB chain5dp5 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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PDB5dp5 Fragment-wise design of inhibitors to 3C proteinase from enterovirus 71
Resolution2.03 Å
Binding residue
(original residue number in PDB)		R39 H40 E71 L127 S128 K130 T142 K143 A144 C147 H161 G163 G164
Binding residue
(residue number reindexed from 1)		R40 H41 E72 L128 S129 K131 T143 K144 A145 C148 H162 G164 G165
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.73,IC50=18.70uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5dp5, PDBe:5dp5, PDBj:5dp5
PDBsum5dp5
PubMed26987809
UniProtA9XG43

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