Structure of PDB 8a15 Chain B Binding Site BS01

Receptor Information
>8a15 Chain B (length=150) Species: 64320 (Zika virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTDGVYRVMTRSTQVGVGVMQEGVFHTMWHVTKGAALRSGEGRLDPYWGD
VKQDLVSYCGPWKLDAAWDGLSEVQLLAVPPGERAKNIQTLPGIFKTKDG
DIGAVALDYPAGTSGSPILDKCGRVIGLYGNGVVIKNGSYVSAITQGKRE
Ligand information
Ligand IDKPO
InChIInChI=1S/C37H49N9O5/c38-16-5-3-12-29-34(49)41-17-6-4-13-30(46-37(39)40)35(50)43-23-33(48)42-22-26-9-7-8-24(18-26)21-32(47)44-31(36(51)45-29)20-25-14-15-27-10-1-2-11-28(27)19-25/h1-2,7-11,14-15,18-19,29-31H,3-6,12-13,16-17,20-23,38H2,(H,41,49)(H,42,48)(H,43,50)(H,44,47)(H,45,51)(H4,39,40,46)/t29-,30+,31-/m0/s1
InChIKeyNLCKEQZZDLBRBR-YPKYBTACSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2cc(ccc2c1)CC3C(=O)NC(C(=O)NCCCCC(C(=O)NCC(=O)NCc4cccc(c4)CC(=O)N3)NC(=N)N)CCCCN
CACTVS 3.385NCCCC[CH]1NC(=O)[CH](Cc2ccc3ccccc3c2)NC(=O)Cc4cccc(CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N)c4
CACTVS 3.385NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)Cc4cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c4
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)Cc3ccc4ccccc4c3)CCCCN
FormulaC37 H49 N9 O5
Name1-[(8~{R},15~{S},18~{S})-15-(4-azanylbutyl)-18-(naphthalen-2-ylmethyl)-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 chain8a15 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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PDB8a15 Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2230
Resolution1.23 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:8a15, PDBe:8a15, PDBj:8a15
PDBsum8a15
PubMed38809037
UniProtQ32ZE1|POLG_ZIKV Genome polyprotein

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