Structure of PDB 7zld Chain A Binding Site BS01

Receptor Information
>7zld 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]
DMYIERAGDITWEKDAEVTGNSPRLDVALDESGDFSLVE
Ligand information
Ligand IDIY3
InChIInChI=1S/C28H50N10O4/c29-13-4-1-11-22(26(41)35-15-6-3-10-21(25(32)40)38-28(33)34)37-27(42)23(12-2-5-14-30)36-24(39)17-19-8-7-9-20(16-19)18-31/h7-9,16,21-23H,1-6,10-15,17-18,29-31H2,(H2,32,40)(H,35,41)(H,36,39)(H,37,42)(H4,33,34,38)/t21-,22+,23+/m1/s1
InChIKeyZUXRIDXDRJUBMD-VJBWXMMDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCCCC[CH](NC(=O)Cc1cccc(CN)c1)C(=O)N[CH](CCCCN)C(=O)NCCCC[CH](NC(N)=N)C(N)=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)CN)CC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCCCCC(C(=O)N)NC(=N)N
CACTVS 3.385NCCCC[C@H](NC(=O)Cc1cccc(CN)c1)C(=O)N[C@@H](CCCCN)C(=O)NCCCC[C@@H](NC(N)=N)C(N)=O
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/N[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1cccc(c1)CN)C(=O)N
FormulaC28 H50 N10 O4
Name(2~{S})-2-[2-[3-(aminomethyl)phenyl]ethanoylamino]-6-azanyl-~{N}-[(2~{S})-6-azanyl-1-[[(5~{R})-6-azanyl-5-carbamimidamido-6-oxidanylidene-hexyl]amino]-1-oxidanylidene-hexan-2-yl]hexanamide
ChEMBL
DrugBank
ZINC
PDB chain7zld 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]
PDB7zld Thermodynamic characterization of a macrocyclic Zika virus NS2B/NS3 protease inhibitor and its acyclic analogs.
Resolution1.61 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:7zld, PDBe:7zld, PDBj:7zld
PDBsum7zld
PubMed36480352
UniProtQ32ZE1|POLG_ZIKV Genome polyprotein

[Back to BioLiP]