Structure of PDB 6ha8 Chain V Binding Site BS05

Receptor Information
>6ha8 Chain V (length=541) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEIVTLTNVSYEVKDQTVFKHVNASVQQGDIIGIIGKNGAGKSTLLHLIH
NDLAPAQGQILRKDIKLALVEQETAAYSFADQTPAEKKLLEKWHVPLRDF
HQLSGGEKLKARLAKGLSEDADLLLLDQPTNHLDEKSLQFLIQQLKHYNG
TVILVSHDRYFLDEAATKIWSLEDQTLIEFKGNYSGYMKFREKKRLTQQR
EYEKQQKMVERIEAQMNGLASWSEKAHAQSTKKEGFKEYHRVKAKRTDAQ
IKSKQKRLEKELEKAKAEPVTPEYTVRFSIDTTHKTGKRFLEVQNVTKAF
GERTLFKNANFTIQHGEKVAIIGPNGSGKTTLLNIILGQETAEGSVWVSP
SANIGYLTQEVFDLPLEQTPEELFENETFKARGHVQNLMRHLGFTAAQWT
EPIKHMSMGERVKIKLMAYILEEKDVLILDQPTNHLDLPSREQLEETLSQ
YSGTLLAVSHDRYFLEKTTNSKLVISNNGIEKQLAAAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
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)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain6ha8 Chain V Residue 901 [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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PDB6ha8 Structural basis for antibiotic resistance mediated by theBacillus subtilisABCF ATPase VmlR.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		V14 N39 G40 A41 G42 K43 S44 T45 Q399 E402 M407 S408 G410
Binding residue
(residue number reindexed from 1)		V13 N38 G39 A40 G41 K42 S43 T44 Q398 E401 M406 S407 G409
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0050825 ice binding

View graph for
Molecular Function
External links
PDB RCSB:6ha8, PDBe:6ha8, PDBj:6ha8
PDBsum6ha8
PubMed30126986
UniProtP39115|VMLR_BACSU Ribosome protection protein VmlR (Gene Name=vmlR)

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