Structure of PDB 7m33 Chain C Binding Site BS01

Receptor Information
>7m33 Chain C (length=573) 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
MQRGNASLDRVNETLSYETDVTDPKQPADLKEPGDIVFSHVSFTYPSSTS
DNLQDISFTVRKGQTVGIAGKTGSGKTTIIKQLLRQYPPGEGSITFSGVP
IQQIPLDRLRGWIGYVPQDHLLFSRTVKENILYGKQDATDKEVQQAIAEA
HFEKDLHMLPSGLETMVGEKGVALSGGQKQRISIARALMANPEILILDQS
LSAVDAKTEAAIIKNIRENRKGKTTFILTHRLSAVEHADLILVMDGGVIA
ERGTHQELLANNGWYREQYERQQ
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 chain7m33 Chain C Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7m33 Asymmetric drug binding in an ATP-loaded inward-facing state of an ABC transporter.
Resolution3.55 Å
Binding residue
(original residue number in PDB)		Y346 S348 T373 G374 S375 G376 K377 T378 T379 Y388 Q500
Binding residue
(residue number reindexed from 1)		Y345 S347 T372 G373 S374 G375 K376 T377 T378 Y387 Q499
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:7m33, PDBe:7m33, PDBj:7m33
PDBsum7m33
PubMed34931066
UniProtO07550|YHEI_BACSU Probable multidrug resistance ABC transporter ATP-binding/permease protein YheI (Gene Name=yheI)

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