Structure of PDB 8t3k Chain C Binding Site BS01

Receptor Information
>8t3k Chain C (length=541) 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]
FSVLKKLGWFFKAYWLRYTIAIVLLLAVNVIEMFPPKLLGNAIDDMKAGA
FTAEGLLFYIGIFFVLTAAVYIMSYFWMHQLFGGANLMEKILRTKLMGHL
LTMSPPFYEKNRTGDLMARGTNDLQAVSLTTGFGILTLVDSTMFMMTIFL
TMGFLISWKLTFAAIIPLPVMAIAISLYGSKIHERFTEAQNAFGALNDRV
LESVSGVRVIRAYVQETNDVRRFNEMTADVYQKNMKVAFIDSLFEPTVKL
LVGASYLIGLGYGAFLVFRNELTLGELVSFNVYLGMMIWPMFAIGELINV
MQRGNASLDRVNETLSYETDVTDPKQPADLKEPGDIVFSHVSFTYPNLQD
ISFTVRKGQTVGIAGKTGSGKTTIIKQLLRQYPPGEGSITFSGVPIQQIP
LDRLRGWIGYVPQDHLLFSRTVKENILYAHFEKDLHMLPETMVGSGGQKQ
RISIARALMANPEILILDQSLSAVDAKTEAAIIKNIRENRKGKTTFILTH
RLSAVEHADLILVMDGGVIAERGTHQELLANNGWYREQYER
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 chain8t3k Chain C Residue 607 [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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PDB8t3k Asymmetric conformations and lipid interactions shape the ATP-coupled cycle of a heterodimeric ABC transporter.
Resolution3.33 Å
Binding residue
(original residue number in PDB)		Y346 N353 S375 G376 K377 T378 Q419 Q500
Binding residue
(residue number reindexed from 1)		Y345 N347 S369 G370 K371 T372 Q413 Q469
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:8t3k, PDBe:8t3k, PDBj:8t3k
PDBsum8t3k
PubMed37938578
UniProtO07550|YHEI_BACSU Probable multidrug resistance ABC transporter ATP-binding/permease protein YheI (Gene Name=yheI)

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