Structure of PDB 4v0s Chain A Binding Site BS01

Receptor Information
>4v0s Chain A (length=140) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVR
QSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRNACAELSAPLIEV
HISNVHAHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT
Ligand information
Ligand ID2HN
InChIInChI=1S/C14H11F5O6/c15-6-3(7(16)9(18)10(19)8(6)17)1-4-11(21)12(22)5(20)2-14(4,25)13(23)24/h4-5,12,20,22,25H,1-2H2,(H,23,24)/t4-,5-,12+,14-/m1/s1
InChIKeyZNZHQTVBMHBUCF-GLOYCNQYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1C(C(O)(C(=O)O)CC(O)C1O)Cc2c(F)c(F)c(F)c(F)c2F
CACTVS 3.385O[C@@H]1C[C@@](O)([C@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)[C@H]1O)C(O)=O
OpenEye OEToolkits 1.9.2C1[C@H]([C@@H](C(=O)[C@H]([C@]1(C(=O)O)O)Cc2c(c(c(c(c2F)F)F)F)F)O)O
OpenEye OEToolkits 1.9.2C1C(C(C(=O)C(C1(C(=O)O)O)Cc2c(c(c(c(c2F)F)F)F)F)O)O
CACTVS 3.385O[CH]1C[C](O)([CH](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)[CH]1O)C(O)=O
FormulaC14 H11 F5 O6
Name(1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid;
(1R,2S,4S,5R)-2-(perfluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000095920626
PDB chain4v0s Chain A Residue 1147 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4v0s Investigation of the Dehydratation Mechanism Catalyzed by the Type II Dehydroquinase
Resolution1.55 Å
Binding residue
(original residue number in PDB)		N12 L16 R19 Y24 N75 G77 G78 H101 I102 S103
Binding residue
(residue number reindexed from 1)		N12 L16 R19 Y24 N75 G77 G78 H101 I102 S103
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) P11 N12 R19 Y24 N75 G78 E99 H101
Catalytic site (residue number reindexed from 1) P11 N12 R19 Y24 N75 G78 E99 H101
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:4v0s, PDBe:4v0s, PDBj:4v0s
PDBsum4v0s
PubMed
UniProtP9WPX7|AROQ_MYCTU 3-dehydroquinate dehydratase (Gene Name=aroQ)

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