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Receptor Information

>1nvt Chain B (length=287) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GPLGSMINAKTKVIGLIGHPVEHSFSPIMHNAAFKDKGLNYVYVAFDVLP
ENLKYVIDGAKALGIVGFNVTIPHKIEIMKYLDEIDKDAQLIGAVNTIKI
EDGKAIGYNTDGIGARMALEEEIGRVKDKNIVIYGAGGAARAVAFELAKD
NNIIIANRTVEKAEALAKEIAEKLNKKFGEEVKFSGLDVDLDGVDIIINA
TPIGMYPNIDVEPIVKAEKLREDMVVMDLIYNPLETVLLKEAKKVNAKTI
NGLGMLIYQGAVAFKIWTGVEPNIEVMKNAIIDKITK

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

1nvt Chain B Residue 289 [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	1nvt Crystal structure of shikimate 5-dehydrogenase (SDH) bound to NADP: insights into function and evolution
Resolution	2.35 Å
Binding residue (original residue number in PDB)	I72 G135 G137 G138 A139 N157 R158 T159 K162 A200 T201 P202 I203 M205 L229 Y231 M255 L256
Binding residue (residue number reindexed from 1)	I72 G135 G137 G138 A139 N157 R158 T159 K162 A200 T201 P202 I203 M205 L229 Y231 M255 L256
Annotation score	4

Catalytic site (original residue number in PDB)	K75 D111
Catalytic site (residue number reindexed from 1)	K75 D111
Enzyme Commision number	1.1.1.25: shikimate dehydrogenase (NADP(+)).

	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

PDB	RCSB:1nvt, PDBe:1nvt, PDBj:1nvt
PDBsum	1nvt
PubMed	12906831
UniProt	Q58484\|AROE_METJA Shikimate dehydrogenase (NADP(+)) (Gene Name=aroE)

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Structure of PDB 1nvt Chain B Binding Site BS02