Structure of PDB 4ki7 Chain X Binding Site BS01

Receptor Information
>4ki7 Chain X (length=150) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYFQSHMSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAEL
GLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAEL
SAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
Ligand information
Ligand ID1R2
InChIInChI=1S/C13H9NO6/c15-10-4-8(13(16)17)5-12(7-10)20-11-3-1-2-9(6-11)14(18)19/h1-7,15H,(H,16,17)
InChIKeyKGFXJYALKCBPSP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c2cc(Oc1cccc(c1)[N+]([O-])=O)cc(O)c2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Oc2cc(cc(c2)O)C(=O)O)[N+](=O)[O-]
CACTVS 3.370OC(=O)c1cc(O)cc(Oc2cccc(c2)[N+]([O-])=O)c1
FormulaC13 H9 N O6
Name3-hydroxy-5-(3-nitrophenoxy)benzoic acid
ChEMBL
DrugBank
ZINCZINC000098208014
PDB chain4ki7 Chain X Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ki7 Design and Structural Analysis of Aromatic Inhibitors of Type II Dehydroquinase from Mycobacterium tuberculosis.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		N12 E20 Y24 G77 H81 H101 I102 S103 R112
Binding residue
(residue number reindexed from 1)		N19 E27 Y31 G84 H88 H108 I109 S110 R119
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) P18 N19 R26 Y31 N82 G85 E106 H108 R115
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:4ki7, PDBe:4ki7, PDBj:4ki7
PDBsum4ki7
PubMed25234229
UniProtP9WPX7|AROQ_MYCTU 3-dehydroquinate dehydratase (Gene Name=aroQ)

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