Structure of PDB 5ydb Chain C Binding Site BS01

Receptor Information
>5ydb Chain C (length=145) Species: 400667 (Acinetobacter baumannii ATCC 17978) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STILVIHGPNLNLLGKREPEVYGHLTLDNINRQLIAQAEQASITLDTFQS
NWEGAIVDRIHQAQTEGVKLIIINPAALTHTSVALRDALLGVAIPFIEVH
LSNVHAREAFRHHSYLSDKAIGVICGLGAKGYSFALDYAIEKIQP
Ligand information
Ligand IDDQA
InChIInChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1
InChIKeyWVMWZWGZRAXUBK-SYTVJDICSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[CH]1C[C](O)(CC(=O)[CH]1O)C(O)=O
ACDLabs 10.04O=C1C(O)C(O)CC(O)(C(=O)O)C1
OpenEye OEToolkits 1.5.0C1C(C(C(=O)CC1(C(=O)O)O)O)O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)O
CACTVS 3.341O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O
FormulaC7 H10 O6
Name1,3,4-TRIHYDROXY-5-OXO-CYCLOHEXANECARBOXYLIC ACID;
3-DEHYDROQUINIC ACID
ChEMBL
DrugBankDB03868
ZINCZINC000004095505
PDB chain5ydb Chain C Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ydb Crystal structure of the complex of type II dehydroquinate dehydratase from Acinetobacter baumannii with dehydroquinic acid at 1.76 Angstrom resolution
Resolution1.76 Å
Binding residue
(original residue number in PDB)		N76 A78 A79 H82 H102 L103 S104 V106 R113
Binding residue
(residue number reindexed from 1)		N74 A76 A77 H80 H100 L101 S102 V104 R111
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) P11 N12 R19 Y24 N76 A79 E100 H102 R109
Catalytic site (residue number reindexed from 1) P9 N10 R17 Y22 N74 A77 E98 H100 R107
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:5ydb, PDBe:5ydb, PDBj:5ydb
PDBsum5ydb
PubMed
UniProtA3M692|AROQ_ACIBT 3-dehydroquinate dehydratase (Gene Name=aroQ)

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