Structure of PDB 5lc0 Chain A Binding Site BS02

Receptor Information
>5lc0 Chain A (length=193) Species: 64320 (Zika virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVDMYIERAGDITWEKDAEVTGNSPRLDVALDESGDFSLVKGETTDGVYR
VMTRGLLGSTQVGVGVMQEGVFHTMWHVTKGSALRSGEGRLDPYWGDVKQ
DLVSYCGPWKLDAAWDGHSEVQLLAVPPGERARNIQTLPGIFKTKDGDIG
AVALDYPAGTSGSPILDKCGRVIGLYGNGVVIKNGSYVSAITQ
Ligand information
Ligand ID6T8
InChIInChI=1S/C25H35BN6O5/c27-14-18-10-8-17(9-11-18)13-21(31-23(34)19-5-2-1-3-6-19)24(35)32-22(7-4-12-30-25(28)29)26-36-15-20(33)16-37-26/h1-3,5-6,8-11,20-22,33H,4,7,12-16,27H2,(H,31,34)(H,32,35)(H4,28,29,30)/t21-,22-/m0/s1
InChIKeyDYKCMHQIYUDANF-VXKWHMMOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)B3OCC(O)CO3)cc1
OpenEye OEToolkits 2.0.5B1(OCC(CO1)O)C(CCCNC(=N)N)NC(=O)C(Cc2ccc(cc2)CN)NC(=O)c3ccccc3
OpenEye OEToolkits 2.0.5[H]/N=C(/N)\NCCC[C@@H](B1OCC(CO1)O)NC(=O)[C@H](Cc2ccc(cc2)CN)NC(=O)c3ccccc3
CACTVS 3.385NCc1ccc(C[CH](NC(=O)c2ccccc2)C(=O)N[CH](CCCNC(N)=N)B3OCC(O)CO3)cc1
FormulaC25 H35 B N6 O5
NameN-((S)-3-(4-(aminomethyl)phenyl)-1-(((R)-4-guanidino-1-(5-hydroxy-1,3,2-dioxaborinan-2-yl)butyl)amino)-1-oxopropan-2-yl)benzamide
ChEMBL
DrugBank
ZINCZINC000584904967
PDB chain5lc0 Chain B Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lc0 Crystal structure of Zika virus NS2B-NS3 protease in complex with a boronate inhibitor.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		H1051 K1054
Binding residue
(residue number reindexed from 1)		H77 K80
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.70,IC50=0.20uM
Enzymatic activity
Enzyme Commision number 3.4.21.91: flavivirin.
3.6.1.15: nucleoside-triphosphate phosphatase.
3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0003724 RNA helicase activity
GO:0004252 serine-type endopeptidase activity
GO:0005524 ATP binding
Cellular Component
GO:0044423 virion component

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5lc0, PDBe:5lc0, PDBj:5lc0
PDBsum5lc0
PubMed27386922
UniProtA0A140DLX4

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