Structure of PDB 8fhk Chain C Binding Site BS02

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 C 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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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)		Y346 S348 N353 T373 G374 G376 K377 T379
Binding residue
(residue number reindexed from 1)		Y344 S346 N351 T371 G372 G374 K375 T377
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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