Structure of PDB 2d5c Chain A Binding Site BS01

Receptor Information
>2d5c Chain A (length=261) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLRFAVLGHPVAHSLSPAMHAFALESLGLEGSYEAWDTPLEALPGRLKEV
RRAFRGVNLTLPLKEAALAHLDWVSPEAQRIGAVNTVLQVEGRLFGFNTD
APGFLEALKAGGIPLKGPALVLGAGGAGRAVAFALREAGLEVWVWNRTPQ
RALALAEEFGLRAVPLEKAREARLLVNATRVGLEDPSASPLPAELFPEEG
AAVDLVYRPLWTRFLREAKAKGLKVQTGLPMLAWQGALAFRLWTGLLPDP
SGMEEAARRAL
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 chain2d5c Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2d5c Crystal Structures of Shikimate Dehydrogenase AroE from Thermus thermophilus HB8 and its Cofactor and Substrate Complexes: Insights into the Enzymatic Mechanism
Resolution1.65 Å
Binding residue
(original residue number in PDB)		S14 S16 N58 K64 N85 D100 Q235
Binding residue
(residue number reindexed from 1)		S14 S16 N58 K64 N85 D100 Q235
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K64 D100
Catalytic site (residue number reindexed from 1) K64 D100
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:2d5c, PDBe:2d5c, PDBj:2d5c
PDBsum2d5c
PubMed17825835
UniProtQ5SJF8|AROE_THET8 Shikimate dehydrogenase (NADP(+)) (Gene Name=aroE)

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