Structure of PDB 4kij Chain A Binding Site BS01

Receptor Information
>4kij Chain A (length=142) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELIVNVINGPNLGRLARREPAVYGGTTHDELVALIEREAAELGLKAVVRQ
SDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVH
ISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
Ligand information
Ligand IDKIJ
InChIInChI=1S/C13H9NO7/c15-10-4-7(13(17)18)5-11(12(10)16)21-9-3-1-2-8(6-9)14(19)20/h1-6,15-16H,(H,17,18)
InChIKeyGEHZMCJZQSUKMY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)c1cc(O)c(O)c(Oc2cccc(c2)[N+]([O-])=O)c1
ACDLabs 12.01[O-][N+](=O)c2cccc(Oc1cc(cc(O)c1O)C(=O)O)c2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Oc2cc(cc(c2O)O)C(=O)O)[N+](=O)[O-]
FormulaC13 H9 N O7
Name3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid
ChEMBL
DrugBank
ZINCZINC000098209076
PDB chain4kij Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kij Design and Structural Analysis of Aromatic Inhibitors of Type II Dehydroquinase from Mycobacterium tuberculosis.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		E20 Y24 N75 G77 H101 I102 S103 R112
Binding residue
(residue number reindexed from 1)		E19 Y23 N74 G76 H100 I101 S102 R111
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.30,Ki=50uM
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) P10 N11 R18 Y23 N74 G77 E98 H100 R107
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:4kij, PDBe:4kij, PDBj:4kij
PDBsum4kij
PubMed25234229
UniProtP9WPX7|AROQ_MYCTU 3-dehydroquinate dehydratase (Gene Name=aroQ)

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