Structure of PDB 3n8k Chain G Binding Site BS01

Receptor Information
>3n8k Chain G (length=143) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQ
SDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVH
ISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHV
Ligand information
Ligand IDD1X
InChIInChI=1S/C6H5NO4/c8-4-1-3(6(10)11)2-5(9)7-4/h1H,2H2,(H,10,11)(H,7,8,9)
InChIKeyRELAYXOQOWYDAT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1C(=CC(=O)NC1=O)C(=O)O
CACTVS 3.370OC(=O)C1=CC(=O)NC(=O)C1
ACDLabs 12.01O=C1NC(=O)C=C(C(=O)O)C1
FormulaC6 H5 N O4
Name2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000038787894
PDB chain3n8k Chain G Residue 147 [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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PDB3n8k Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		R19 Y24 N75 G77 H81 H101 I102 S103 R112
Binding residue
(residue number reindexed from 1)		R18 Y23 N74 G76 H80 H100 I101 S102 R111
Annotation score1
Binding affinityMOAD: Kd=90uM
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:3n8k, PDBe:3n8k, PDBj:3n8k
PDBsum3n8k
PubMed21410435
UniProtP9WPX7|AROQ_MYCTU 3-dehydroquinate dehydratase (Gene Name=aroQ)

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