Structure of PDB 1gtz Chain E Binding Site BS01

Receptor Information
>1gtz Chain E (length=149) Species: 1902 (Streptomyces coelicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSLANAPIMILNGPNLNLLGQAQPEIYGSDTLADVEALCVKAAAAHGGTV
DFRQSNHEGELVDWIHEARLNHCGIVINPAAYSHTSVAILDALNTCDGLP
VVEVHISNIHQREPFRHHSYVSQRADGVVAGCGVQGYVFGVERIAALAG
Ligand information
Ligand IDDHK
InChIInChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,3,5-6,8-10H,2H2,(H,11,12)/t3-,5-,6-/m1/s1
InChIKeyYVYKOQWMJZXRRM-UYFOZJQFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@@H]1C[C@@H](C=C(O)[C@H]1O)C(O)=O
CACTVS 3.341O[CH]1C[CH](C=C(O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.5.0C1[C@@H](C=C([C@H]([C@@H]1O)O)O)C(=O)O
OpenEye OEToolkits 1.5.0C1C(C=C(C(C1O)O)O)C(=O)O
ACDLabs 10.04O=C(O)C1C=C(O)C(O)C(O)C1
FormulaC7 H10 O5
Name3-DEHYDROSHIKIMATE
ChEMBL
DrugBank
ZINCZINC000103539000
PDB chain1gtz Chain E Residue 1162 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gtz The Structure and Mechanism of the Type II Dehydroquinase from Streptomyces Coelicolor
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Y28 A81 A82 H85 H106 I107 S108 R117
Binding residue
(residue number reindexed from 1)		Y27 A80 A81 H84 H105 I106 S107 R116
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) P15 N16 A23 Y28 N79 A82 E104 H106 R113
Catalytic site (residue number reindexed from 1) P14 N15 A22 Y27 N78 A81 E103 H105 R112
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1gtz, PDBe:1gtz, PDBj:1gtz
PDBsum1gtz
PubMed11937054
UniProtP15474|AROQ_STRCO 3-dehydroquinate dehydratase (Gene Name=aroQ)

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