Structure of PDB 7m33 Chain C Binding Site BS02

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 IDHT1
InChIInChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyPRDFBSVERLRRMY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(c1ccc(cc1)c3nc2ccc(cc2n3)c5nc4ccc(cc4n5)N6CCN(C)CC6)CC
OpenEye OEToolkits 1.5.0CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)N6CCN(CC6)C
CACTVS 3.341CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)N6CCN(C)CC6
FormulaC27 H28 N6 O
Name2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE;
HOECHST 33342
ChEMBLCHEMBL343002
DrugBank
ZINCZINC000002047214
PDB chain7m33 Chain C Residue 802 [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)		E246 F293 E297
Binding residue
(residue number reindexed from 1)		E245 F292 E296
Annotation score1
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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