Structure of PDB 7zys Chain A Binding Site BS01

Receptor Information
>7zys Chain A (length=39) Species: 64320 (Zika virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDMYIERAGDITWEKDAEVTGNSPRLDVALDESGDFSLV
Ligand information
Ligand IDKNR
InChIInChI=1S/C30H49N9O5/c1-2-3-11-22-27(42)34-15-7-5-13-23(39-30(32)33)28(43)36-19-26(41)35-18-21-10-8-9-20(16-21)17-25(40)37-24(29(44)38-22)12-4-6-14-31/h8-10,16,22-24H,2-7,11-15,17-19,31H2,1H3,(H,34,42)(H,35,41)(H,36,43)(H,37,40)(H,38,44)(H4,32,33,39)/t22-,23+,24-/m0/s1
InChIKeyFYKKPXKNPQGZNM-VXNXHJTFSA-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)Cc2cccc(c2)CNC(=O)CNC1=O)CCCCN)CCCC
OpenEye OEToolkits 2.0.7CCCCC1C(=O)NCCCCC(C(=O)NCC(=O)NCc2cccc(c2)CC(=O)NC(C(=O)N1)CCCCN)NC(=N)N
CACTVS 3.385CCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)Cc2cccc(CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N)c2
CACTVS 3.385CCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c2
FormulaC30 H49 N9 O5
Name1-[(8~{R},15~{S},18~{S})-18-(4-azanylbutyl)-15-butyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(26),22,24-trien-8-yl]guanidine
ChEMBL
DrugBank
ZINC
PDB chain7zys Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7zys Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2227
Resolution1.26 Å
Binding residue
(original residue number in PDB)
D83 F84
Binding residue
(residue number reindexed from 1)
D35 F36
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

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Molecular Function

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Cellular Component
External links
PDB RCSB:7zys, PDBe:7zys, PDBj:7zys
PDBsum7zys
PubMed38809037
UniProtQ32ZE1|POLG_ZIKV Genome polyprotein

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