Structure of PDB 8xj6 Chain E Binding Site BS01

Receptor Information
>8xj6 Chain E (length=461) Species: 10244 (Monkeypox virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLWEPGFISFEDAIKRVSKIFINSIINFNDLDENNFTTVPLVIDYVTPCA
LCKKRSHKHPHQLSLENGAIRIYKTGNPHSCKVKIVPLDGNKLFNIAQRI
LDTNSVLLTERGDHIVWINNSWKFNSEEPLITKLILSIRHQLPKEYSSEL
LCPRKRKTVEANIRDMLVDSVETDTYPDKLPFKNGVLDLVDGMFYSGDDA
KKYTCTVSTGFKFDDTKFVEDSPEMEELMNIINDIQPLTDENKKNRELYE
KTLSSCLCGATKGCLTFFFGETATGKSTTKRLLKSAIGDLFVETGQTILT
DVLDNPFIANMHLKRSVFCSELPDFACSGSKKIRSDNIKKLTEPCVIGKI
NNRNHATIIIDTNYKPVFDRIDNALMRRIAVVRFRTHFSQPSGREAAENN
DAYDKVKLLDEGLDGKIQNNRYRFAFLYLLVKWYKKYHIPIMKLYPTPEE
IPDFAFYLKIG
Ligand information
Ligand IDAN2
InChIInChI=1S/C10H16N6O9P2/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(24-10)1-23-27(21,22)25-26(12,19)20/h2-4,6-7,10,17-18H,1H2,(H,21,22)(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyFQMDCEJHLOLKLI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(N)O)O)O)N
ACDLabs 10.04O=P(O)(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](N)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(N)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](N)(O)=O)[CH](O)[CH]3O
FormulaC10 H16 N6 O9 P2
NameAMP PHOSPHORAMIDATE
ChEMBLCHEMBL574810
DrugBank
ZINC
PDB chain8xj6 Chain E Residue 801 [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]
PDB8xj6 Structural and functional insights into the helicase protein E5 of Mpox virus.
Resolution3.32 Å
Binding residue
(original residue number in PDB)		D467 A506 T507 G508 K509 S510 T511 F630 D652 L655
Binding residue
(residue number reindexed from 1)		D234 A273 T274 G275 K276 S277 T278 F388 D410 L413
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004386 helicase activity
GO:0005524 ATP binding
GO:0016787 hydrolase activity
Cellular Component
GO:0030430 host cell cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8xj6, PDBe:8xj6, PDBj:8xj6
PDBsum8xj6
PubMed38914567
UniProtA0A7H0DN89|PG117_MONPV Uncoating factor OPG117 (Gene Name=OPG117)

[Back to BioLiP]