Structure of PDB 3jyq Chain A Binding Site BS02

Receptor Information
>3jyq Chain A (length=282) Species: 196627 (Corynebacterium glutamicum ATCC 13032) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDSILLGLIGQGLDLSRTPAMHEAEGLAQGRATVYRRIDTLGSRASGQDL
KTLLDAALYLGFNGLNITHPYKQAVLPLLDEVSEQATQLGAVNTVVIDAT
GHTTGHNTDVSGFGRGMEEGLPNAKLDSVVQVGAGGVGNAVAYALVTHGV
QKLQVADLDTSRAQALADVINNAVGREAVVGVDARGIEDVIAAADGVVNA
TPMGMPAHPGTAFDVSCLTKDHWVGDVVYMPIETELLKAARALGCETLDG
TRMAIHQAVDAFRLFTGLEPDVSRMRETFLSL
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 chain3jyq Chain A Residue 378 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3jyq Enzyme-substrate complexes of the quinate/shikimate dehydrogenase from Corynebacterium glutamicum enable new insights in substrate and cofactor binding, specificity, and discrimination.
Resolution1.16 Å
Binding residue
(original residue number in PDB)		S17 N67 T69 N94 D110 Q258
Binding residue
(residue number reindexed from 1)		S16 N66 T68 N93 D109 Q257
Annotation score5
Enzymatic activity
Enzyme Commision number 1.1.1.-
1.1.1.24: quinate/shikimate dehydrogenase (NAD(+)).
Gene Ontology
Molecular Function
GO:0004764 shikimate 3-dehydrogenase (NADP+) activity
GO:0016491 oxidoreductase activity
GO:0030266 quinate 3-dehydrogenase (NAD+) activity
GO:0050661 NADP binding
GO:0052734 shikimate 3-dehydrogenase (NAD+) activity
GO:0070403 NAD+ 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:3jyq, PDBe:3jyq, PDBj:3jyq
PDBsum3jyq
PubMed23929881
UniProtQ9X5C9|AROE_CORGL Quinate/shikimate dehydrogenase (NAD(+)) (Gene Name=aroE)

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