Structure of PDB 8fhk Chain C Binding Site BS01

Receptor Information
>8fhk Chain C (length=574) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVLKKLGWFFKAYWLRYTIAIVLLLAVNVIEMFPPKLLGNAIDDMKAGAF
TAEGLLFYIGIFFVLTAAVYIMSYFWMHQLFGGANLMEKILRTKLMGHLL
TMSPPFYEKNRTGDLMARGTNDLQAVSLTTGFGILTLVDSTMFMMTIFLT
MGFLISWKLTFAAIIPLPVMAIAISLYGSKIHERFTEAQNAFGALNDRVL
ESVSGVRVIRAYVQETNDVRRFNEMTADVYQKNMKVAFIDSLFEPTVKLL
VGASYLIGLGYGAFLVFRNELTLGELVSFNVYLGMMIWPMFAIGELINVM
QRGNASLDRVNETLSYETDVTDPKQPADLKEPGDIVFSHVSFTYPSSTSD
NLQDISFTVRKGQTVGIAGKTGSGKTTIIKQLLRQYPPGEGSITFSGVPI
QQIPLDRLRGWIGYVPQDHLLFSRTVKENILYGKQDATDKEVQQAIAEAH
FEKDLHMLPSGLETMVGEKGVALSGGQKQRISIARALMANPEILILDQSL
SAVDAKTEAAIIKNIRENRKGKTTFILTHRLSAVEHADLILVMDGGVIAE
RGTHQELLANNGWYREQYERQQLF
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 chain8fhk Chain D 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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PDB8fhk Asymmetric conformations and lipid interactions shape the ATP-coupled cycle of a heterodimeric ABC transporter.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		A474 L475 S476 Q479
Binding residue
(residue number reindexed from 1)		A472 L473 S474 Q477
Annotation score5
Enzymatic activity
Enzyme Commision number 7.6.2.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0042626 ATPase-coupled transmembrane transporter activity
GO:0140359 ABC-type 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:8fhk, PDBe:8fhk, PDBj:8fhk
PDBsum8fhk
PubMed37938578
UniProtO07550|YHEI_BACSU Probable multidrug resistance ABC transporter ATP-binding/permease protein YheI (Gene Name=yheI)

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