Structure of PDB 7bg4 Chain A Binding Site BS04

Receptor Information
>7bg4 Chain A (length=572) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSKLKPFFALVRRTNPSYGKLAFALALSVVTTLVSLLIPLLTKQLVDGFS
MSNLSGTQIGLIALVFFVQAGLSAYATYALNYNGQKIISGLRELLWKKLI
KLPVSYFDTNASGETVSRVTNDTMVVKELITTHISGFITGIISVIGSLTI
LFIMNWKLTLLVLVVVPLAALILVPIGRKMFSISRETQDETARFTGLLNQ
ILPEIRLVKASNAEDVEYGRGKMGISSLFKLGVREAKVQSLVGPLISLVL
MAALVAVIGYGTAGALVAFILYLFQIIMPMGQITTFFTQLQKSIGATERM
IEILAEEEEDTVTGKQIENAHLPIQLDRVSFGYKPDQLILKEVSAVIEAG
KVTAIVGPSGGGKTTLFKLLERFYSPTAGTIRLGDEPVDTYSLESWREHI
GYVSQESPLMSGTIRENICYGLERDVTDAEIEKAAEMAYALNFIKELPNQ
FDTEVGERGIMLSGGQRQRIAIARALLRNPSILMLDAATSSLDSQSEKSV
QQALEVLMEGRTTIVIAHRLSTVVDADQLLFVEKGEITGRGTHHELMASH
GLYRDFAEQQLKMNADLENKAG
Ligand information
Ligand IDRHQ
InChIInChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3/p+1/b30-24-
InChIKeyIWWWBRIIGAXLCJ-KRUMMXJUSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5CCNc1cc2c(cc1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)c4ccccc4C(=O)OCC
CACTVS 3.385CCNc1cc2OC3=CC(=[NH+]CC)C(=CC3=C(c4ccccc4C(=O)OCC)c2cc1C)C
ACDLabs 10.04O=C(OCC)c4ccccc4C=1c3c(OC=2C=1C=C(\C(=[NH+]/CC)C=2)C)cc(c(c3)C)NCC
OpenEye OEToolkits 1.7.5CCNc1cc2c(cc1C)C(=C3C=C(/C(=[NH+]\CC)/C=C3O2)C)c4ccccc4C(=O)OCC
FormulaC28 H31 N2 O3
NameRHODAMINE 6G
ChEMBL
DrugBank
ZINC
PDB chain7bg4 Chain A Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7bg4 Substrate-bound and substrate-free outward-facing structures of a multidrug ABC exporter.
Resolution4.2 Å
Binding residue
(original residue number in PDB)		L258 I294
Binding residue
(residue number reindexed from 1)		L250 I277
Annotation score1
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:7bg4, PDBe:7bg4, PDBj:7bg4
PDBsum7bg4
PubMed35080979
UniProtO06967|BMRA_BACSU Multidrug resistance ABC transporter ATP-binding/permease protein BmrA (Gene Name=bmrA)

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