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Receptor Information

>1qi1 Chain D (length=474) Species: 1309 (Streptococcus mutans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TKQYKNYVNGEWKLSENEIKIYEPASGAELGSVPAMSTEEVDYVYASAKK
AQPAWRALSYIERAAYLHKVADILMRDKEKIGAILSKEVAKGYKSAVSEV
VRTAEIINYAAEEGLRMEGEVLEGGSFEAASKKKIAVVRREPVGLVLAIS
PFNYPVNLAGSKIAPALIAGNVIAFKPPTQGSISGLLLAEAFAEAGLPAG
VFNTITGRGSEIGDYIVEHQAVNFINFTGSTGIGERIGKMAGMRPIMLEL
GGKDSAIVLEDADLELTAKNIIAGAFGYSGQRSTAVKRVLVMESVADELV
EKIREKVLALTIGNPEDDADITPLIDTKSADYVEGLINDANDKGATALTE
IKREGNLICPILFDKVTTDMRLAWEEPFGPVLPIIRVTSVEEAIEISNKS
EYGLQASIFTNDFPRAFGIAEQLEVGTVHINNKTQRGTDNFPFLGAKKSG
AGIQGVKYSIEAMTTVKSVVFDIK

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

1qi1 Chain D Residue 503 [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	1qi1 Structural and biochemical investigations of the catalytic mechanism of an NADP-dependent aldehyde dehydrogenase from Streptococcus mutans.
Resolution	3.0 Å
Binding residue (original residue number in PDB)	P152 F153 N154 P179 T180 G214 F228 G230 S231 I234 E250 L251 G252 S284 F379
Binding residue (residue number reindexed from 1)	P151 F152 N153 P178 T179 G213 F227 G229 S230 I233 E249 L250 G251 S283 F378
Annotation score	4

Catalytic site (original residue number in PDB)	N154 K177 E250 S284 E377 Q455
Catalytic site (residue number reindexed from 1)	N153 K176 E249 S283 E376 Q454
Enzyme Commision number	1.2.1.9: glyceraldehyde-3-phosphate dehydrogenase (NADP(+)).

	Molecular Function
GO:0008886	glyceraldehyde-3-phosphate dehydrogenase (NADP+) (non-phosphorylating) activity
GO:0008911	lactaldehyde dehydrogenase (NAD+) activity
GO:0016491	oxidoreductase activity
GO:0016620	oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0047100	glyceraldehyde-3-phosphate dehydrogenase (NADP+) (phosphorylating) activity

PDB	RCSB:1qi1, PDBe:1qi1, PDBj:1qi1
PDBsum	1qi1
PubMed	10864505
UniProt	Q59931\|GAPN_STRMU NADP-dependent glyceraldehyde-3-phosphate dehydrogenase (Gene Name=gapN)

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Structure of PDB 1qi1 Chain D Binding Site BS01