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Structure of PDB 1h0s Chain A Binding Site BS01

Receptor Information
>1h0s Chain A (length=137) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELIVNVINGPNLGRLGRRGTTHDELVALIEREAAELGLKAVVRQSDSEAQ
LLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHA
REEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHV
Ligand information
Ligand IDFA6
InChIInChI=1S/C7H11NO6/c9-4-2-7(13,6(11)12)1-3(8-14)5(4)10/h4-5,9-10,13-14H,1-2H2,(H,11,12)/b8-3+/t4-,5-,7+/m1/s1
InChIKeyWASIBXJFRXJWAR-GKQOBJDDSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C1(O)CC(=N\O)/C(O)C(O)C1
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H](/C(=N/O)/C[C@]1(C(=O)O)O)O)O
CACTVS 3.341ON=C1C[C](O)(C[CH](O)[CH]1O)C(O)=O
CACTVS 3.341O\N=C1/C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
OpenEye OEToolkits 1.5.0C1C(C(C(=NO)CC1(C(=O)O)O)O)O
FormulaC7 H11 N O6
Name3-HYDROXYIMINO QUINIC ACID
ChEMBLCHEMBL363381
DrugBankDB03739
ZINC
PDB chain1h0s Chain A Residue 200 [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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PDB1h0s The Two Types of 3-Dehydroquinase Have Distinct Structures But Catalyze the Same Overall Reaction.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		N75 G77 G78 H81 H101 I102 S103 R112
Binding residue
(residue number reindexed from 1)		N68 G70 G71 H74 H94 I95 S96 R105
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) P11 N12 R19 N75 G78 E99 H101 R108
Catalytic site (residue number reindexed from 1) P10 N11 R18 N68 G71 E92 H94 R101
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:1h0s, PDBe:1h0s, PDBj:1h0s
PDBsum1h0s
PubMed
UniProtP9WPX7|AROQ_MYCTU 3-dehydroquinate dehydratase (Gene Name=aroQ)

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