Structure of PDB 5lil Chain A Binding Site BS01

Receptor Information
>5lil Chain A (length=615) Species: 714 (Aggregatibacter actinomycetemcomitans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNIIEIKQLNRYFGEGENRVHVLKDISLSIERGDFVAIMGQSGSGKSTLM
NIIGCLDTATGGSSKIDGKETIELTNDQLSDLRSQKFGFIFQRYNLLSSL
TAAENVALPAIYAGMPQSQRLERAKQLLEKLGLGDKWQNKPNQLSGGQQQ
RVSIARALMNGGEIILADQPTGALDSHSGENVMEILRQLHEEGHTIIMVT
HDKHIAASANRIIEIKDGEIISDTQKRQVKSAVKNPSVFSKDQLMEAFRM
SVSAIVAHKMRSLLTMLGIIIGITSVVSVVALGNGSQQKILENIRGIGTN
TMTIFQNLKISDANTLSKQSYIQSVTPNTSSSGILVVGNKSFTSANLYGI
GEQYFDVEGLKLKQGRLLTEDDVDQSNQVVVLDESAKKAIFANENPLGKT
VIFNKRPFRVIGVVSDQSLNLYSPYSTVLNKITGGSRIGSITVKISDDVN
STVAEKSLTELLKSLHGKKDFFIMNSDTIKQTIENTTGTMKLLISSIAFI
SLIVGGIGVMNIMLVSVTERTKEIGVRMAIGARQINILQQFLIEAVLICL
IGGVAGILLSVLIGVLFNSFITDFSMDFSTASIVTAVLFSTLIGVLFGYM
PAKKAAELNPITALA
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain5lil Chain A Residue 701 [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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PDB5lil Structure and mechanotransmission mechanism of the MacB ABC transporter superfamily.
Resolution3.35 Å
Binding residue
(original residue number in PDB)		F13 V22 S42 G43 G45 K46 S47 T48 Q92
Binding residue
(residue number reindexed from 1)		F13 V22 S42 G43 G45 K46 S47 T48 Q92
Annotation score5
Enzymatic activity
Enzyme Commision number 7.6.2.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0022857 transmembrane transporter activity
Biological Process
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:5lil, PDBe:5lil, PDBj:5lil
PDBsum5lil
PubMed29109272
UniProtQ2EHL8|MACB_AGGAC Macrolide export ATP-binding/permease protein MacB (Gene Name=macB)

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