Structure of PDB 8xj7 Chain B Binding Site BS03

Receptor Information
>8xj7 Chain B (length=452) Species: 10244 (Monkeypox virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKLFNIAQRILDTNSVLLTERGDHIVWINNSWKFNSEEPLITKLILSIRH
QLPKEYSSELLCPRKRKTVEANIRDMLVDSVETDTYPDKLPFKNGVLDLV
DGMFYSGDDAKKYTCTVSTGFKFDDTKFVEDSPEMEELMNIINDIQPLTD
ENKKNRELYEKTLSSCLCGATKGCLTFFFGETATGKSTTKRLLKSAIGDL
FVETGQTILTDVLDKGPNPFIANMHLKRSVFCSELPDFACSGSKKIRSDN
IKKLTEPCVIGRPCFSNKINNRNHATIIIDTNYKPVFDRIDNALMRRIAV
VRFRTHFSQPSGREAAENNDAYDKVKLLDEGLDGKIQNNRYRFAFLYLLV
KWYKKYHIPIMKLYPTPEEIPDFAFYLKIGTLLVSSSVKHIPLMTDLSKK
GYILYDNVVTLPLTTFQQKISKYFNSRLFGHDIESFINRHKEYLQYIFIE
DI
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain8xj7 Chain B Residue 801 [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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PDB8xj7 Structural and functional insights into the helicase protein E5 of Mpox virus.
Resolution2.74 Å
Binding residue
(original residue number in PDB)		T505 A506 T507 G508 K509 S510 T511 F630 D652
Binding residue
(residue number reindexed from 1)		T182 A183 T184 G185 K186 S187 T188 F307 D329
Annotation score4
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:8xj7, PDBe:8xj7, PDBj:8xj7
PDBsum8xj7
PubMed38914567
UniProtA0A7H0DN89|PG117_MONPV Uncoating factor OPG117 (Gene Name=OPG117)

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