Structure of PDB 7ow8 Chain B Binding Site BS02

Receptor Information
>7ow8 Chain B (length=577) 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]
SKLKPFFALVRRTNPSYGKLAFALALSVVTTLVSLLIPLLTKQLVDGFSM
SNLSGTQIGLIALVFFVQAGLSAYATYALNYNGQKIISGLRELLWKKLIK
LPVSYFDTNASGETVSRVTNDTMVVKELITTHISGFITGIISVIGSLTIL
FIMNWKLTLLVLVVVPLAALILVPIGRKMFSISRETQDETARFTGLLNQI
LPEIRLVKASNAEDVEYGRGKMGISSLFKLGVREAKVQSLVGPLISLVLM
AALVAVIGYGGMQVSSGELTAGALVAFILYLFQIIMPMGQITTFFTQLQK
SIGATERMIEILAEEEEDTVTGKQIENAHLPIQLDRVSFGYKPDQLILKE
VSAVIEAGKVTAIVGPSGGGKTTLFKLLERFYSPTAGTIRLGDEPVDTYS
LESWREHIGYVSQESPLMSGTIRENICYGLERDVTDAEIEKAAEMAYALN
FIKELPNQFDTEVGERGIMLSGGQRQRIAIARALLRNPSILMLDAATSSL
DSQSEKSVQQALEVLMEGRTTIVIAHRLSTVVDADQLLFVEKGEITGRGT
HHELMASHGLYRDFAEQQLKMNADLEN
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 chain7ow8 Chain B Residue 601 [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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PDB7ow8 Substrate-bound and substrate-free outward-facing structures of a multidrug ABC exporter.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		D116 Y350 S376 G377 G379 K380 T381 T382 Q422 H535
Binding residue
(residue number reindexed from 1)		D107 Y341 S367 G368 G370 K371 T372 T373 Q413 H526
Annotation score5
Enzymatic activity
Enzyme Commision number 7.6.2.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0034040 ATPase-coupled lipid transmembrane transporter activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0006869 lipid transport
GO:0046677 response to antibiotic
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ow8, PDBe:7ow8, PDBj:7ow8
PDBsum7ow8
PubMed35080979
UniProtO06967|BMRA_BACSU Multidrug resistance ABC transporter ATP-binding/permease protein BmrA (Gene Name=bmrA)

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