Structure of PDB 2hk9 Chain B Binding Site BS02

Receptor Information
>2hk9 Chain B (length=267) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MINAQTQLYGVIGFPVKHSLSPVFQNALIRYAGLNAVYLAFEINPEELKK
AFEGFKALKVKGINVTVPFKEEIIPLLDYVEDTAKEIGAVNTVKFENGKA
YGYNTDWIGFLKSLKSLIPEVKEKSILVLGAGGASRAVIYALVKEGAKVF
LWNRTKEKAIKLAQKFPLEVVNSPEEVIDKVQVIVNTTSVGLKDEDPEIF
NYDLIKKDHVVVDIIYKETKLLKKAKEKGAKLLDGLPMLLWQGIEAFKIW
NGCEVPYSVAERSVRDL
Ligand information
Ligand IDSKM
InChIInChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
InChIKeyJXOHGGNKMLTUBP-HSUXUTPPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O
OpenEye OEToolkits 1.5.0C1C(C(C(C=C1C(=O)O)O)O)O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O
CACTVS 3.341O[CH]1CC(=C[CH](O)[CH]1O)C(O)=O
ACDLabs 10.04O=C(O)C1=CC(O)C(O)C(O)C1
FormulaC7 H10 O5
Name(3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID;
SHIKIMATE
ChEMBLCHEMBL290345
DrugBank
ZINCZINC000003860720
PDB chain2hk9 Chain B Residue 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2hk9 Structural and biochemical analyses of shikimate dehydrogenase AroE from Aquifex aeolicus: implications for the catalytic mechanism.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S19 S21 N64 T66 K70 N91 D106 Y216 L239 Q242
Binding residue
(residue number reindexed from 1)		S19 S21 N64 T66 K70 N91 D106 Y216 L239 Q242
Annotation score5
Enzymatic activity
Enzyme Commision number 1.1.1.25: shikimate dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0004764 shikimate 3-dehydrogenase (NADP+) activity
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009073 aromatic amino acid family biosynthetic process
GO:0009423 chorismate biosynthetic process
GO:0019632 shikimate metabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2hk9, PDBe:2hk9, PDBj:2hk9
PDBsum2hk9
PubMed17649975
UniProtO67049|AROE_AQUAE Shikimate dehydrogenase (NADP(+)) (Gene Name=aroE)

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