Structure of PDB 6y3b Chain B Binding Site BS01

Receptor Information
>6y3b Chain B (length=159) Species: 64320 (Zika virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTDGVYRVMTRRLLGSTQVGVGVMQEGVFHTMWHVTKGAALRSGEGRLDP
YWGDVKQDLVSYCGPWKLDAAWDGLSEVQLLAVPPGERAKNIQTLPGIFK
TKDGDIGAVALDYPAGTSGSPILDKCGRVIGLYGNGVVIKNGSYVSAITQ
GKREEETPV
Ligand information
Ligand IDO7N
InChIInChI=1S/C30H50N10O5/c31-13-4-1-10-22-27(43)35-15-6-3-12-23(40-30(33)34)28(44)37-19-26(42)36-18-21-9-7-8-20(16-21)17-25(41)38-24(29(45)39-22)11-2-5-14-32/h7-9,16,22-24H,1-6,10-15,17-19,31-32H2,(H,35,43)(H,36,42)(H,37,44)(H,38,41)(H,39,45)(H4,33,34,40)/t22-,23+,24-/m0/s1
InChIKeyMJPHQBODCHXACB-VXNXHJTFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2cc(c1)CNC(=O)CNC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=O)C2)CCCCN)CCCCN)NC(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)CNC1=O)CCCCN)CCCCN
CACTVS 3.385NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)CNC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC1=O)NC(N)=N)c2
CACTVS 3.385NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC1=O)NC(N)=N)c2
FormulaC30 H50 N10 O5
Name1-[(8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
ChEMBL
DrugBank
ZINC
PDB chain6y3b Chain B Residue 202 [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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PDB6y3b Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		H51 D129 Y130 S135 G151 N152 G153 V155 Y161
Binding residue
(residue number reindexed from 1)		H34 D112 Y113 S118 G134 N135 G136 V138 Y144
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:6y3b, PDBe:6y3b, PDBj:6y3b
PDBsum6y3b
PubMed32501637
UniProtQ32ZE1|POLG_ZIKV Genome polyprotein

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