Structure of PDB 4kiw Chain W Binding Site BS01

Receptor Information
>4kiw Chain W (length=141) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQS
DSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHI
SNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
Ligand information
Ligand IDKIW
InChIInChI=1S/C15H12N2O6/c18-14(19)10-5-11(15(20)21)7-12(6-10)16-8-9-2-1-3-13(4-9)17(22)23/h1-7,16H,8H2,(H,18,19)(H,20,21)
InChIKeyOJGIZUUIUXRITB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)c1cc(NCc2cccc(c2)[N+]([O-])=O)cc(c1)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(cc(c1)[N+](=O)[O-])CNc2cc(cc(c2)C(=O)O)C(=O)O
ACDLabs 12.01[O-][N+](=O)c1cccc(c1)CNc2cc(cc(c2)C(=O)O)C(=O)O
FormulaC15 H12 N2 O6
Name5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid
ChEMBL
DrugBank
ZINCZINC000098209078
PDB chain4kiw Chain W Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kiw Design and Structural Analysis of Aromatic Inhibitors of Type II Dehydroquinase from Mycobacterium tuberculosis.
Resolution2.57 Å
Binding residue
(original residue number in PDB)		N12 L13 R15 L16 E20 Y24 G77 H81 H101 I102 S103 V105
Binding residue
(residue number reindexed from 1)		N10 L11 R13 L14 E18 Y22 G75 H79 H99 I100 S101 V103
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) P11 N12 R19 Y24 N75 G78 E99 H101 R108
Catalytic site (residue number reindexed from 1) P9 N10 R17 Y22 N73 G76 E97 H99 R106
Enzyme Commision number 4.2.1.10: 3-dehydroquinate dehydratase.
Gene Ontology
Molecular Function
GO:0003855 3-dehydroquinate dehydratase activity
GO:0016829 lyase activity
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009073 aromatic amino acid family biosynthetic process
GO:0009423 chorismate biosynthetic process
GO:0019631 quinate catabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4kiw, PDBe:4kiw, PDBj:4kiw
PDBsum4kiw
PubMed25234229
UniProtP9WPX7|AROQ_MYCTU 3-dehydroquinate dehydratase (Gene Name=aroQ)

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