Structure of PDB 1l9w Chain B Binding Site BS01

Receptor Information
>1l9w Chain B (length=252) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKTVTVKNLIIGEGMPKIIVSLMGRDINSVKAEALAYREATFDILEWRVD
HFMDIASTQSVLTAARVIRDAMPDIPLLFTFRSAKEGGEQTITTQHYLTL
NRAAIDSGLVDMIDLELFTGDADVKATVDYAHAHNVYVVMSNHDFHQTPS
AEEMVSRLRKMQALGADIPKIAVMPQSKHDVLTLLTATLEMQQHYADRPV
ITMSMAKEGVISRLAGEVFGSAATFGAVKQASAPGQIAVNDLRSVLMILH
NA
Ligand information
Ligand IDDHS
InChIInChI=1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,9-10H,2,8H2,(H,11,12)/p-1/t4-,5+,6+/m0/s1
InChIKeyWPZSUTUAATWRPU-KVQBGUIXSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(C(C=C1C(=O)[O-])N)O)O
CACTVS 3.341N[C@H]1C=C(C[C@@H](O)[C@@H]1O)C([O-])=O
CACTVS 3.341N[CH]1C=C(C[CH](O)[CH]1O)C([O-])=O
ACDLabs 10.04[O-]C(=O)C1=CC(N)C(O)C(O)C1
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H](C(C=C1C(=O)[O-])N)O)O
FormulaC7 H10 N O4
Name3-AMINO-4,5-DIHYDROXY-CYCLOHEX-1-ENECARBOXYLATE
ChEMBL
DrugBankDB03746
ZINC
PDB chain1l9w Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1l9w Comparison of different crystal forms of 3-dehydroquinase from Salmonella typhi and its implication for the enzyme activity.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E46 R48 R82 K170 R213 F225 S232 A233 Q236
Binding residue
(residue number reindexed from 1)		E46 R48 R82 K170 R213 F225 S232 A233 Q236
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) E86 H143 K170
Catalytic site (residue number reindexed from 1) E86 H143 K170
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:0046279 3,4-dihydroxybenzoate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1l9w, PDBe:1l9w, PDBj:1l9w
PDBsum1l9w
PubMed11976491
UniProtP24670|AROD_SALTI 3-dehydroquinate dehydratase (Gene Name=aroD)

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