Structure of PDB 4ciy Chain A

Receptor sequence
>4ciyA (length=136) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence]
LIVNVINGPNLGRLGRYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQ
LLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHA
REEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
3D structure
PDB4ciy Exploring the water-binding pocket of the type II dehydroquinase enzyme in the structure-based design of inhibitors.
ChainA
Resolution2.1 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 Y24 N75 G78 E99 H101 R108
Catalytic site (residue number reindexed from 1) P9 N10 Y17 N68 G71 E92 H94 R101
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 NDY A N12 Y24 N75 G77 G78 H81 H101 I102 S103 R112 N10 Y17 N68 G70 G71 H74 H94 I95 S96 R105 MOAD: Ki=27uM
PDBbind-CN: -logKd/Ki=4.57,Ki=27.0uM
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:4ciy, PDBe:4ciy, PDBj:4ciy
PDBsum4ciy
PubMed24689821
UniProtP9WPX7|AROQ_MYCTU 3-dehydroquinate dehydratase (Gene Name=aroQ)

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