Structure of PDB 3f8c Chain A Binding Site BS01

Receptor Information

>3f8c Chain A (length=103) Species: 416870 (Lactococcus cremoris subsp. cremoris MG1363) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EIPKEMLRAQTNVILLNVLKQGDNYVYGIIKQVKEASNGEMELNEATLYT
IFKRLEKDGIISSYWGDEGRRKYYRLTEIGHENMRLAFESWSRVDKIIEN
LEA

Ligand information

Ligand ID

HT1

InChI

InChI=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)

InChIKey

PRDFBSVERLRRMY-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O(c1ccc(cc1)c3nc2ccc(cc2n3)c5nc4ccc(cc4n5)N6CCN(C)CC6)CC
OpenEye OEToolkits 1.5.0	CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)N6CCN(CC6)C
CACTVS 3.341	CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)N6CCN(C)CC6

Formula

C27 H28 N6 O

Name

2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE;
HOECHST 33342

PDB chain

3f8c Chain A Residue 127 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3f8c Structure of the transcriptional regulator LmrR and its mechanism of multidrug recognition.
Resolution	2.2 Å
Binding residue (original residue number in PDB)	M8 V15 A92 W96
Binding residue (residue number reindexed from 1)	M6 V13 A87 W91
Annotation score	1
Binding affinity	MOAD: Kd=21nM PDBbind-CN: -logKd/Ki=7.68,Kd=21nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3f8c, PDBe:3f8c, PDBj:3f8c
PDBsum	3f8c
PubMed	19096365
UniProt	A2RI36

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