Structure of PDB 3b60 Chain A Binding Site BS01

Receptor Information
>3b60 Chain A (length=572) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WQTFRRLWPTIAPFKAGLIVAGIALILNAASDTFMLSLLKPLLDDGFGKT
DRSVLLWMPLVVIGLMILRGITSYISSYCISWVSGKVVMTMRRRLFGHMM
GMPVAFFDKQSTGTLLSRITYDSEQVASSSSGALITVVREGASIIGLFIM
MFYYSWQLSIILVVLAPIVSIAIRVVSKRFRSISKNMQNTMGQVTTSAEQ
MLKGHKEVLIFGGQEVETKRFDKVSNKMRLQGMKMVSASSISDPIIQLIA
SLALAFVLYAASFPSVMDSLTAGTITVVFSSMIALMRPLKSLTNVNAQFQ
RGMAACQTLFAILDSEQEKDEGKRVIDRATGDLEFRNVTFTYPGREVPAL
RNINLKIPAGKTVALVGRSGSGKSTIASLITRFYDIDEGHILMDGHDLRE
YTLASLRNQVALVSQNVHLFNDTVANNIAYARTEEYSREQIEEAARMAYA
MDFINKMDNGLDTIIGENGVLLSGGQRQRIAIARALLRDSPILILDEATS
ALDTESERAIQAALDELQKNRTSLVIAHRLSTIEQADEIVVVEDGIIVER
GTHSELLAQHGVYAQLHKMQFG
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 chain3b60 Chain A Residue 5001 [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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PDB3b60 Flexibility in the ABC transporter MsbA: Alternating access with a twist.
Resolution3.7 Å
Binding residue
(original residue number in PDB)		Y351 S378 G379 S380 G381 K382 S383 T384
Binding residue
(residue number reindexed from 1)		Y342 S369 G370 S371 G372 K373 S374 T375
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: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: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:3b60, PDBe:3b60, PDBj:3b60
PDBsum3b60
PubMed18024585
UniProtP63359|MSBA_SALTY ATP-dependent lipid A-core flippase (Gene Name=msbA)

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