Structure of PDB 3jyp Chain A Binding Site BS02

Receptor Information
>3jyp 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 IDQIC
InChIInChI=1S/C7H12O6/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-,4-,5-,7+/m1/s1
InChIKeyAAWZDTNXLSGCEK-WYWMIBKRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O
ACDLabs 11.02O=C(O)C1(O)CC(O)C(O)C(O)C1
OpenEye OEToolkits 1.7.0C1C(C(C(CC1(C(=O)O)O)O)O)O
CACTVS 3.352O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
CACTVS 3.352O[CH]1C[C](O)(C[CH](O)[CH]1O)C(O)=O
FormulaC7 H12 O6
Name(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid;
Quinic acid
ChEMBLCHEMBL465398
DrugBank
ZINCZINC000100009542
PDB chain3jyp Chain A Residue 284 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3jyp 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 T19 N67 T69 K73 N94 D110 Q258
Binding residue
(residue number reindexed from 1)		S16 T18 N66 T68 K72 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:3jyp, PDBe:3jyp, PDBj:3jyp
PDBsum3jyp
PubMed23929881
UniProtQ9X5C9|AROE_CORGL Quinate/shikimate dehydrogenase (NAD(+)) (Gene Name=aroE)

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