Structure of PDB 7x8x Chain b Binding Site BS03

Receptor Information
>7x8x Chain b (length=176) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTDSVYERLLSERIIFLGSEVNDEIANRLCAQILLLAAEDASKDISLYIN
SPGGSISAGMAIYDTMVLAPCDIATYAMGMAASMGEFLLAAGTKGKRYAL
PHARILMHQPLGGVTGSAADIAIQAEQFAVIKKEMFRLNAEFTGQPIERI
EADSDRDRWFTAAEALEYGFVDHIIT
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

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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)		G94 M95 H117 R119 W174
Binding residue
(residue number reindexed from 1)		G79 M80 H102 R104 W159
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

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Molecular Function
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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)

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