Structure of PDB 3jyp Chain A Binding Site BS01

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 IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain3jyp Chain A Residue 377 [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)		V133 G136 V138 D158 L159 R163 T202 P203 M206 A213 V228 Y230 A255
Binding residue
(residue number reindexed from 1)		V132 G135 V137 D157 L158 R162 T201 P202 M205 A212 V227 Y229 A254
Annotation score4
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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