Structure of PDB 6iw7 Chain I Binding Site BS01

Receptor Information
>6iw7 Chain I (length=175) Species: 83331 (Mycobacterium tuberculosis CDC1551) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDSVYERLLSERIIFLGSEVNDEIANRLCAQILLLAAEDASKDISLYINS
PGGSISAGMAIYDTMVLAPCDIATYAMGMAASMGEFLLAAGTKGKRYALP
HARILMHQPLGGVTGSAADIAIQAEQFAVIKKEMFRLNAEFTGQPIERIE
ADSDRDRWFTAAEALEYGFVDHIIT
Ligand information
Ligand IDAV3
InChIInChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,13-15H,3-5,8-12H2,1-2H3
InChIKeyZOVVOYNGCNKFNN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=Nc2ccc(c(c2C1)F)Oc3c4cc(c(cc4ncn3)OCCCN5CCCC5)OC
CACTVS 3.385COc1cc2c(Oc3ccc4N=C(C)Cc4c3F)ncnc2cc1OCCCN5CCCC5
ACDLabs 12.01c12CC(C)=Nc1ccc(c2F)Oc4c3cc(OC)c(cc3ncn4)OCCCN5CCCC5
FormulaC25 H27 F N4 O3
Name4-[(4-fluoro-2-methyl-3H-indol-5-yl)oxy]-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline;
Cediranib
ChEMBL
DrugBank
ZINC
PDB chain6iw7 Chain I Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6iw7 structural insights into Mycobacterium tuberculosis ClpP1P2 inhibition by Cediranib: implications for developing antimicrobial agents targeting Clp protease
Resolution2.69212 Å
Binding residue
(original residue number in PDB)		G94 H117 R119 W174
Binding residue
(residue number reindexed from 1)		G78 H101 R103 W158
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G69 S98 M99 H123 D172
Catalytic site (residue number reindexed from 1) G53 S82 M83 H107 D156
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
GO:0008236 serine-type peptidase activity
GO:0051117 ATPase binding
Biological Process
GO:0006508 proteolysis
GO:0006515 protein quality control for misfolded or incompletely synthesized proteins
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009368 endopeptidase Clp complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6iw7, PDBe:6iw7, PDBj:6iw7
PDBsum6iw7
PubMed
UniProtP9WPC5|CLPP1_MYCTU ATP-dependent Clp protease proteolytic subunit 1 (Gene Name=clpP1)

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