Structure of PDB 5lc0 Chain B Binding Site BS01
Receptor Information
>5lc0 Chain B (length=190) Species:
64320
(Zika virus) [
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MVDMYIERAGDITWEKDAEVTGNSPRLDVALDESGDFSLETTDGVYRVMT
RGLLGSTQVGVGVMQEGVFHTMWHVTKGSALRSGEGRLDPYWGDVKQDLV
SYCGPWKLDAAWDGHSEVQLLAVPPGERARNIQTLPGIFKTKDGDIGAVA
LDYPAGTSGSPILDKCGRVIGLYGNGVVIKNGSYVSAITQ
Ligand information
Ligand ID
6T8
InChI
InChI=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
InChIKey
DYKCMHQIYUDANF-VXKWHMMOSA-N
SMILES
Software
SMILES
CACTVS 3.385
NCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)B3OCC(O)CO3)cc1
OpenEye OEToolkits 2.0.5
B1(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 3.385
NCc1ccc(C[CH](NC(=O)c2ccccc2)C(=O)N[CH](CCCNC(N)=N)B3OCC(O)CO3)cc1
Formula
C25 H35 B N6 O5
Name
N-((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
ZINC
ZINC000584904967
PDB chain
5lc0 Chain A Residue 1201 [
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Receptor-Ligand Complex Structure
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PDB
5lc0
Crystal structure of Zika virus NS2B-NS3 protease in complex with a boronate inhibitor.
Resolution
2.7 Å
Binding residue
(original residue number in PDB)
H1051 K1054
Binding residue
(residue number reindexed from 1)
H74 K77
Annotation score
1
Binding affinity
PDBbind-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
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Molecular Function
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Cellular Component
External links
PDB
RCSB:5lc0
,
PDBe:5lc0
,
PDBj:5lc0
PDBsum
5lc0
PubMed
27386922
UniProt
A0A140DLX4
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