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Structure of PDB 1v1j Chain A Binding Site BS01

Receptor Information
>1v1j Chain A (length=150) Species: 1902 (Streptomyces coelicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRSLANAPIMILNGPNLNLLGQRQPEIYGSDTLADVEALCVKAAAAHGGT
VDFRQSNHEGELVDWIHEARLNHCGIVINPAAYSHTSVAILDALNTCDGL
PVVEVHISNIHQREPFRHHSYVSQRADGVVAGCGVQGYVFGVERIAALAG
Ligand information
Ligand IDFA3
InChIInChI=1S/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/t4-,5-,7+/m1/s1
InChIKeyDGZQZSSRYAJDAX-XAHCXIQSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[CH]1C[C](O)(C=C(F)[CH]1O)C(O)=O
CACTVS 3.341O[C@@H]1C[C@@](O)(C=C(F)[C@H]1O)C(O)=O
ACDLabs 10.04FC1=CC(O)(C(=O)O)CC(O)C1O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)F)O)O
OpenEye OEToolkits 1.5.0C1C(C(C(=CC1(C(=O)O)O)F)O)O
FormulaC7 H9 F O5
Name2-ANHYDRO-3-FLUORO-QUINIC ACID
ChEMBLCHEMBL365468
DrugBankDB02786
ZINC
PDB chain1v1j Chain A Residue 201 [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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PDB1v1j (1R,4S,5R)-3-Fluoro-1,4,5-Trihydroxy-2-Cyclohexene-1-Carboxylic Acid: The Fluoro Analogue of the Enolate Intermediate in the Reaction Catalyzed by Type II Dehydroquinases
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y28 N79 A81 A82 H85 H106 I107 S108 R117
Binding residue
(residue number reindexed from 1)		Y28 N79 A81 A82 H85 H106 I107 S108 R117
Annotation score2
Binding affinityMOAD: Ki=15uM
PDBbind-CN: -logKd/Ki=4.82,Ki=15uM
Enzymatic activity
Catalytic site (original residue number in PDB) P15 N16 R23 Y28 N79 A82 E104 H106 R113
Catalytic site (residue number reindexed from 1) P15 N16 R23 Y28 N79 A82 E104 H106 R113
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1v1j, PDBe:1v1j, PDBj:1v1j
PDBsum1v1j
PubMed15162210
UniProtP15474|AROQ_STRCO 3-dehydroquinate dehydratase (Gene Name=aroQ)

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