Structure of PDB 6r72 Chain A Binding Site BS01

Receptor Information
>6r72 Chain A (length=571) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKLKPFFALVRRTNPSYGKLAFALALSVVTTLVSLLIPLLTKQLVDGFSM
SNLSGTQIGLIALVFFVQAGLSAYATYALNYNGQKIISGLRELLWKKLIK
LPVSYFDTNASGETVSRVTNDTMVVKELITTHISGFITGIISVIGSLTIL
FIMNWKLTLLVLVVVPLAALILVPIGRKMFSISRETQDETARFTGLLNQI
LPEIRLVKASNAEDVEYGRGKMGISSLFKLGVREAKVQSLVGPLISLVLM
AALVAVIGYGTAGALVAFILYLFQIIMPMGQITTFFTQLQKSIGATERMI
EILAEEEEDTVTGKQIENAHLPIQLDRVSFGYKPDQLILKEVSAVIEAGK
VTAIVGPSGGGKTTLFKLLERFYSPTAGTIRLGDEPVDTYSLESWREHIG
YVSQESPLMSGTIRENICYGLERDVTDAEIEKAAEMAYALNFIKELPNQF
DTEVGERGIMLSGGQRQRIAIARALLRNPSILMLDAATSSLDSQSEKSVQ
QALEVLMEGRTTIVIAHRLSTVVDADQLLFVEKGEITGRGTHHELMASHG
LYRDFAEQQLKMNADLENKAG
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 chain6r72 Chain A Residue 700 [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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PDB6r72 Substrate-bound and substrate-free outward-facing structures of a multidrug ABC exporter.
Resolution3.95 Å
Binding residue
(original residue number in PDB)		D116 Y350 S376 G377 G378 K380 T381 T382 K385 Q422
Binding residue
(residue number reindexed from 1)		D107 Y332 S358 G359 G360 K362 T363 T364 K367 Q404
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:6r72, PDBe:6r72, PDBj:6r72
PDBsum6r72
PubMed35080979
UniProtO06967|BMRA_BACSU Multidrug resistance ABC transporter ATP-binding/permease protein BmrA (Gene Name=bmrA)

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