Structure of PDB 7x8x Chain K Binding Site BS02

Receptor Information
>7x8x Chain K (length=175) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDSVYERLLSERIIFLGSEVNDEIANRLCAQILLLAAEDASKDISLYINS
PGGSISAGMAIYDTMVLAPCDIATYAMGMAASMGEFLLAAGTKGKRYALP
HARILMHQPLGGVTGSAADIAIQAEQFAVIKKEMFRLNAEFTGQPIERIE
ADSDRDRWFTAAEALEYGFVDHIIT
Ligand information
Ligand IDAI4
InChIInChI=1S/C33H34FN5O4/c1-20-16-24-26(38-20)8-9-28(31(24)34)43-33-25-17-29(41-2)30(18-27(25)36-19-37-33)42-15-3-12-39-13-10-22(11-14-39)21-4-6-23(7-5-21)32(35)40/h4-9,16-19,22,38H,3,10-15H2,1-2H3,(H2,35,40)
InChIKeyZUKPQXRSZJTISJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN5CCC(CC5)c6ccc(cc6)C(N)=O
OpenEye OEToolkits 2.0.7Cc1cc2c([nH]1)ccc(c2F)Oc3c4cc(c(cc4ncn3)OCCCN5CCC(CC5)c6ccc(cc6)C(=O)N)OC
FormulaC33 H34 F N5 O4
Name4-[1-[3-[4-[(4-fluoranyl-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-quinazolin-7-yl]oxypropyl]piperidin-4-yl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain7x8x Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7x8x structural insights into Mycobacterium tuberculosis ClpP1P2 inhibition by Cediranib: implications for developing antimicrobial agents targeting Clp protease
Resolution3.24 Å
Binding residue
(original residue number in PDB)		S72 M75 I146
Binding residue
(residue number reindexed from 1)		S56 M59 I130
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.21.92: endopeptidase Clp.
Gene Ontology
Molecular Function
GO:0004176 ATP-dependent peptidase activity
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7x8x, PDBe:7x8x, PDBj:7x8x
PDBsum7x8x
PubMed
UniProtP9WPC5|CLPP1_MYCTU ATP-dependent Clp protease proteolytic subunit 1 (Gene Name=clpP1)

[Back to BioLiP]