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Receptor Information

>1nyt Chain C (length=269) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

METYAVFGNPIAHSKSPFIHQQFAQQLNIEHPYGRVLAPINDFINTLNAF
FSAGGKGANVTVPFKEEAFARADELTERAALAGAVNTLMRLEDGRLLGDN
TDGVGLLSDLERLSFIRPGLRILLIGAGGASRGVLLPLLSLDCAVTITNR
TVSRAEELAKLFAHTGSIQALSMDELEGHEFDLIINATSSGISGDIPAIP
SSLIHPGIYCYDMFYQKGKTPFLAWCEQRGSKRNADGLGMLVAQAAHAFL
LWHGVLPDVEPVIKQLQEE

Ligand ID

NAP

InChI

InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChIKey

XJLXINKUBYWONI-NNYOXOHSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341	NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341	NC(=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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0	c1cc(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)OP(=O)(O)O)O)O)O)C(=O)N

Formula

C21 H28 N7 O17 P3

Name

NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE

PDB chain

1nyt Chain C Residue 1421 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1nyt Structures of shikimate dehydrogenase AroE and its Paralog YdiB. A common structural framework for different activities.
Resolution	1.5 Å
Binding residue (original residue number in PDB)	G129 A130 N149 R150 T151 R154 T188 S189 M213 G237 M240 L241 Q244
Binding residue (residue number reindexed from 1)	G129 A130 N149 R150 T151 R154 T188 S189 M213 G237 M240 L241 Q244
Annotation score	4

Enzyme Commision number

1.1.1.25: shikimate dehydrogenase (NADP(+)).

	Molecular Function
GO:0000166	nucleotide binding
GO:0004764	shikimate 3-dehydrogenase (NADP+) activity
GO:0005515	protein binding
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

PDB	RCSB:1nyt, PDBe:1nyt, PDBj:1nyt
PDBsum	1nyt
PubMed	12637497
UniProt	P15770\|AROE_ECOLI Shikimate dehydrogenase (NADP(+)) (Gene Name=aroE)

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Structure of PDB 1nyt Chain C Binding Site BS01