Structure of PDB 3n86 Chain A

Receptor sequence
>3n86A (length=141) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence]
LIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQS
DSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHI
SNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
3D structure
PDB3n86 Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
ChainA
Resolution1.9 Å
3D
structure
Catalytic site residues are labeled in the structure
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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.
Interaction with ligand
Site
#		 Ligand Ligand
chain		 Binding residues on receptor
(original residue number in PDB)		 Binding residues on receptor
(residue number reindexed from 1)		 Binding affinity
BS01 RJP A N12 R15 E20 Y24 N75 G77 G78 H81 H101 I102 S103 R112 N10 R13 E18 Y22 N73 G75 G76 H79 H99 I100 S101 R110 MOAD: Ki=2.3uM
PDBbind-CN: -logKd/Ki=5.64,Ki=2.3uM
BS02 RJP A D88 E92 D86 E90 MOAD: Ki=2.3uM
PDBbind-CN: -logKd/Ki=5.64,Ki=2.3uM
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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External links
PDB RCSB:3n86, PDBe:3n86, PDBj:3n86
PDBsum3n86
PubMed21410435
UniProtP9WPX7|AROQ_MYCTU 3-dehydroquinate dehydratase (Gene Name=aroQ)

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