Structure of PDB 7vli Chain B Binding Site BS01

Receptor Information
>7vli Chain B (length=152) Species: 64320 (Zika virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETTDGVYRVMTRRLLGSTQVGVGVMQEGVFHTMWHVTKGAALRSGEGRLD
PYWGDVKQDLVSYCGPWKLDAAWDGLSEVQLLAVPPGERAKNIQTLPGIF
KTKDGDIGAVALDYPAGTSGSPILDKCGRVIGLYGNGVVIKNGSYVSAIT
QG
Ligand information
Ligand ID7QG
InChIInChI=1S/C26H49N11O6/c27-11-4-1-7-17-23(41)32-13-6-3-9-18(37-26(29)30)24(42)34-16-22(40)33-15-21(39)31-14-10-20(38)35-19(25(43)36-17)8-2-5-12-28/h17-19H,1-16,27-28H2,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)(H,36,43)(H4,29,30,37)/t17-,18+,19-/m0/s1
InChIKeyXSPDUESCUCXBJJ-OTWHNJEPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCNC(=O)CNC(=O)CNC1=O)CCCCN)CCCCN
CACTVS 3.385NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)CCNC(=O)CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N
OpenEye OEToolkits 2.0.7C1CCNC(=O)C(NC(=O)C(NC(=O)CCNC(=O)CNC(=O)CNC(=O)C(C1)NC(=N)N)CCCCN)CCCCN
CACTVS 3.385NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CCNC(=O)CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N
FormulaC26 H49 N11 O6
Name1-[(3~{S},6~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine
ChEMBL
DrugBank
ZINC
PDB chain7vli Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7vli Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors.
Resolution2.385 Å
Binding residue
(original residue number in PDB)		H51 D129 Y130 P131 A132 S135 G151 N152 G153 Y161
Binding residue
(residue number reindexed from 1)		H35 D113 Y114 P115 A116 S119 G135 N136 G137 Y145
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
2.1.1.57: methyltransferase cap1.
2.7.7.48: RNA-directed RNA polymerase.
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:0005524 ATP binding

View graph for
Molecular Function
External links
PDB RCSB:7vli, PDBe:7vli, PDBj:7vli
PDBsum7vli
PubMed35475620
UniProtQ32ZE1|POLG_ZIKV Genome polyprotein

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