Structure of PDB 3n7a Chain C Binding Site BS01

Receptor Information
>3n7a Chain C (length=139) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIVNVINGPNLGRLGRREVYGGTTHDELVALIEREAAELGLKAVVRQSDS
EAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISN
VHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
Ligand information
Ligand IDFA1
InChIInChI=1S/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m1/s1
InChIKeyVTEDVYGIJPLVFF-XAHCXIQSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(C=CC1(C(=O)O)O)O)O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H](C=C[C@]1(C(=O)O)O)O)O
CACTVS 3.341O[C@@H]1C[C@@](O)(C=C[C@H]1O)C(O)=O
ACDLabs 10.04O=C(O)C1(O)C=CC(O)C(O)C1
CACTVS 3.341O[CH]1C[C](O)(C=C[CH]1O)C(O)=O
FormulaC7 H10 O5
Name2,3 -ANHYDRO-QUINIC ACID
ChEMBLCHEMBL190265
DrugBankDB02801
ZINC
PDB chain3n7a Chain C Residue 147 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3n7a Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y24 N75 G77 G78 H81 H101 I102 S103 R112
Binding residue
(residue number reindexed from 1)		Y20 N71 G73 G74 H77 H97 I98 S99 R108
Annotation score1
Binding affinityMOAD: Ki=200uM
BindingDB: Kd=200000nM,Ki=200000nM
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 Y20 N71 G74 E95 H97 R104
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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Cellular Component
External links
PDB RCSB:3n7a, PDBe:3n7a, PDBj:3n7a
PDBsum3n7a
PubMed21410435
UniProtP9WPX7|AROQ_MYCTU 3-dehydroquinate dehydratase (Gene Name=aroQ)

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