Structure of PDB 7ph4 Chain A Binding Site BS01

Receptor Information
>7ph4 Chain A (length=576) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKDLSTWQTFRRLWPTIAPFKAGLIVAGVALILNAASDTFMLSLLKPLLD
DGFGKTDRSVLVWMPLVVIGLMILRGITSYVSSYCISWVSGKVVMTMRRR
LFGHMMGMPVSFFDKQSTGTLLSRITYDSEQVASSSSGALITVVREGASI
IGLFIMMFYYSWQLSIILIVLAPIVSIAIRVVSKRFRNISKNMQNTMGQV
TTSAEQMLKGHKEVLIFGGQEVETKRFDKVSNRMRLQGMKMVSASSISDP
IIQLIASLALAFVLYAASFPSVMDSLTAGTITVVFSSMIALMRPLKSLTN
VNAQFQRGMAACQTLFTILDSEQEKDEGKRVIERATGDVEFRNVTFTYPG
RDVPALRNINLKIPAGKTVALVGRSGSGKSTIASLITRFYDIDEGEILMD
GHDLREYTLASLRNQVALVSQNVHLFNDTVANNIAYARTEQYSREQIEEA
ARMAYAMDFINKMDNGLDTVIGENGVLLSGGQRQRIAIARALLRDSPILI
LDEATSALDTESERAIQAALDELQKNRTSLVIAHRLSTIEKADEIVVVED
GVIVERGTHNDLLEHRGVYAQLHKMQ
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain7ph4 Chain A 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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PDB7ph4 The ABC transporter MsbA adopts the wide inward-open conformation in E. coli cells.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y351 S378 G379 S380 G381 K382 S383 T384 Q424 H537
Binding residue
(residue number reindexed from 1)		Y348 S375 G376 S377 G378 K379 S380 T381 Q421 H534
Annotation score3
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:7ph4, PDBe:7ph4, PDBj:7ph4
PDBsum7ph4
PubMed36223470
UniProtP60752|MSBA_ECOLI ATP-dependent lipid A-core flippase (Gene Name=msbA)

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