Structure of PDB 7bcw Chain B Binding Site BS04

Receptor Information
>7bcw Chain B (length=574) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLSTWQTFRRLWPTIAPFKAGLIVAGVALILNAASDTFMLSLLKPLLDDG
FGKTDRSVLVWMPLVVIGLMILRGITSYVSSYCISWVSGKVVMTMRRRLF
GHMMGMPVSFFDKQSTGTLLSRITYDSEQVASSSSGALITVVREGASIIG
LFIMMFYYSWQLSIILIVLAPIVSIAIRVVSKRFRNISKNMQNTMGQVTT
SAEQMLKGHKEVLIFGGQEVETKRFDKVSNRMRLQGMKMVSASSISDPII
QLIASLALAFVLYAASFPSVMDSLTAGTITVVFSSMIALMRPLKSLTNVN
AQFQRGMAACQTLFTILDSEQEKDEGKRVIERATGDVEFRNVTFTYPGRD
VPALRNINLKIPAGKTVALVGRSGSGKSTIASLITRFYDIDEGEILMDGH
DLREYTLASLRNQVALVSQNVHLFNDTVANNIAYARTEQYSREQIEEAAR
MAYAMDFINKMDNGLDTVIGENGVLLSGGQRQRIAIARALLRDSPILILD
EATSALDTESERAIQAALDELQKNRTSLVIAHRLSTIEKADEIVVVEDGV
IVERGTHNDLLEHRGVYAQLHKMQ
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 chain7bcw Chain B Residue 602 [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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PDB7bcw Cryo-EM structure of MsbA in saposin-lipid nanoparticles (Salipro) provides insights into nucleotide coordination.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		D117 Y351 S380 K382 S383
Binding residue
(residue number reindexed from 1)		D112 Y346 S375 K377 S378
Annotation score5
Enzymatic activity
Enzyme Commision number 7.5.2.6: ABC-type lipid A-core oligosaccharide transporter.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008289 lipid binding
GO:0008559 ABC-type xenobiotic transporter activity
GO:0015437 lipopolysaccharide floppase activity
GO:0016887 ATP hydrolysis activity
GO:0034040 ATPase-coupled lipid transmembrane transporter activity
GO:0042802 identical protein binding
GO:0140359 ABC-type transporter activity
Biological Process
GO:0006869 lipid transport
GO:0015920 lipopolysaccharide transport
GO:0034204 lipid translocation
GO:0042908 xenobiotic transport
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0043190 ATP-binding cassette (ABC) transporter complex
GO:1990199 MsbA transporter complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7bcw, PDBe:7bcw, PDBj:7bcw
PDBsum7bcw
PubMed34921499
UniProtP60752|MSBA_ECOLI ATP-dependent lipid A-core flippase (Gene Name=msbA)

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