Structure of PDB 7ph4 Chain A Binding Site BS03

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 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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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)		L480 S482 G484 Q485
Binding residue
(residue number reindexed from 1)		L477 S479 G481 Q482
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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