Structure of PDB 8wh6 Chain D Binding Site BS01

Receptor Information
>8wh6 Chain D (length=550) Species: 10244 (Monkeypox virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WEPGFISFEDAIKRVSKIFINSIINFNDLDENNFTTVPLVIDYVTPCALC
KKRSHKHPHQLSLENGAIRIYKTGNPHSCKVKIVPLDGNKLFNIAQRILD
TNSVLLTERGDHIVWINNSWKFNSEEPLITKLILSIRHQLPKEYSSELLC
PRKRKTVEANIRDMLVDSVETDTYPDKLPFKNGVLDLVDGMFYSGDDAKK
YTCTVSTGFKFDDTKFVEDSPEMEELMNIINDIQPLTDENKKNRELYEKT
LSSCLCGATKGCLTFFFGETATGKSTTKRLLKSAIGDLFVETGQTILTDV
LDKGPNPFIANMHLKRSVFCSELPDFACSGSKKIRSDNIKKLTEPCVIGR
PCFSNKINNRNHATIIIDTNYKPVFDRIDNALMRRIAVVRFRTHFSQPSG
REAAENNDAYDKVKLLDEGLDGKIQNNRYRFAFLYLLVKWYKKYHIPIMK
LYPTPEEIPDFAFYLKIGTLLVSSSVKHIPLMTDLSKKGYILYDNVVTLP
LTTFQQKISKYFNSRLFGHDIESFINRHKKFANVSDEYLQYIFIEDISSP
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain8wh6 Chain D 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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PDB8wh6 Essential and multifunctional mpox virus E5 helicase-primase in double and single hexamer.
Resolution3.27 Å
Binding residue
(original residue number in PDB)		D467 T505 A506 T507 G508 K509 S510 T511 F630 D652 L655
Binding residue
(residue number reindexed from 1)		D232 T270 A271 T272 G273 K274 S275 T276 F395 D417 L420
Annotation score4
External links