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Structure of PDB 7zqf Chain B Binding Site BS01

Receptor Information
>7zqf Chain B (length=149) Species: 64320 (Zika virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTDGVYRVMTRSTQVGVGVMQEGVFHTMWHVTKGAALRSGEGRLDPYWGD
VKQDLVSYCGPWKLDAAWDGLSEVQLLAVPPGERAKNIQTLPGIFKTKDG
DIGAVALDYPAGTSGSPILDKCGRVIGLYGNGVVIKNGSYVSAITQGKR
Ligand information
Ligand IDJW6
InChIInChI=1S/C33H48N10O6/c34-12-3-1-8-24-30(47)38-13-4-2-9-25(43-33(36)37)31(48)40-19-29(46)39-18-22-7-5-6-20(14-22)17-28(45)41-26(32(49)42-24)16-21-10-11-27(44)23(35)15-21/h5-7,10-11,14-15,24-26,44H,1-4,8-9,12-13,16-19,34-35H2,(H,38,47)(H,39,46)(H,40,48)(H,41,45)(H,42,49)(H4,36,37,43)/t24-,25+,26-/m0/s1
InChIKeyRKZWERWMSWLYFI-NXCFDTQHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)c(N)c2)NC(=O)Cc3cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c3
CACTVS 3.385NCCCC[CH]1NC(=O)[CH](Cc2ccc(O)c(N)c2)NC(=O)Cc3cccc(CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N)c3
OpenEye OEToolkits 2.0.7c1cc2cc(c1)CNC(=O)CNC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=O)C2)Cc3ccc(c(c3)N)O)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)Cc3ccc(c(c3)N)O)CCCCN
FormulaC33 H48 N10 O6
Name1-[(8R,15S,18S)-15-(4-azanylbutyl)-18-[(3-azanyl-4-oxidanyl-phenyl)methyl]-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 chain7zqf 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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PDB7zqf Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2206
Resolution1.68 Å
Binding residue
(original residue number in PDB)		H51 D129 Y130 A132 S135 G151 N152 G153 V154 V155 Y161
Binding residue
(residue number reindexed from 1)		H30 D108 Y109 A111 S114 G130 N131 G132 V133 V134 Y140
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:7zqf, PDBe:7zqf, PDBj:7zqf
PDBsum7zqf
PubMed38809037
UniProtQ32ZE1|POLG_ZIKV Genome polyprotein

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