Structure of PDB 6kk3 Chain A Binding Site BS01

Receptor Information
>6kk3 Chain A (length=38) Species: 64320 (Zika virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DMYIERAGDITWEKDAEVTGNSPRLDVALDESGDFSLV
Ligand information
Ligand IDDUU
InChIInChI=1S/C32H54N10O5/c33-16-4-1-8-24-29(45)37-18-6-3-10-25(42-32(35)36)30(46)38-19-7-11-27(43)39-21-23-14-12-22(13-15-23)20-28(44)40-26(31(47)41-24)9-2-5-17-34/h12-15,24-26H,1-11,16-21,33-34H2,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,41,47)(H4,35,36,42)/t24-,25+,26-/m0/s1
InChIKeyNYYOECQKOMJJPT-NXCFDTQHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)cc2
OpenEye OEToolkits 2.0.7c1cc2ccc1CC(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NCCCC(=O)NC2)NC(=N)N)CCCCN)CCCCN
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2ccc(cc2)CNC(=O)CCCNC1=O)CCCCN)CCCCN
CACTVS 3.385NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[CH](CCCCNC1=O)NC(N)=N)cc2
FormulaC32 H54 N10 O5
Name1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(26),24,27-trien-10-yl]guanidine
ChEMBL
DrugBank
ZINC
PDB chain6kk3 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6kk3 Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		D83 F84
Binding residue
(residue number reindexed from 1)		D34 F35
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:0004252 serine-type endopeptidase activity
Cellular Component
GO:0044423 virion component

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:6kk3, PDBe:6kk3, PDBj:6kk3
PDBsum6kk3
PubMed32501637
UniProtQ32ZE1|POLG_ZIKV Genome polyprotein

[Back to BioLiP]