Structure of PDB 7zld Chain B Binding Site BS01

Receptor Information
>7zld Chain B (length=155) Species: 64320 (Zika virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETTDGVYRVMTRRLLGSTQVGVGVMQEGVFHTMWHVTKGAALRSGEGRLD
PYWGDVKQDLVSYCGPWKLDAAWDGLSEVQLLAVPPGERAKNIQTLPGIF
KTKDGDIGAVALDYPAGTSGSPILDKCGRVIGLYGNGVVIKNGSYVSAIT
QGKRE
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

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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)		H51 D129 Y130 A132 S135 G151 N152 G153 V155 Y161
Binding residue
(residue number reindexed from 1)		H35 D113 Y114 A116 S119 G135 N136 G137 V139 Y145
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:7zld, PDBe:7zld, PDBj:7zld
PDBsum7zld
PubMed36480352
UniProtQ32ZE1|POLG_ZIKV Genome polyprotein

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