BioLiP

Receptor Information

>2esd Chain A (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
VFNTITGRGSEIGDYIVEHQAVNFINFTGSTGIGERIGKMAGMRPIMLAL
GGKDSAIVLEDADLELTAKNIIAGAFGYSGQRCTAVKRVLVMESVADELV
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

2esd Chain A Residue 1476 [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	2esd The first crystal structure of a thioacylenzyme intermediate in the ALDH family: new coenzyme conformation and relevance to catalysis
Resolution	2.55 Å
Binding residue (original residue number in PDB)	F153 K177 P179 T180 G210 G214 D215 F228 S231 I234 K329 S330 Y333
Binding residue (residue number reindexed from 1)	F152 K176 P178 T179 G209 G213 D214 F227 S230 I233 K328 S329 Y332
Annotation score	4

Catalytic site (original residue number in PDB)	N154 K177 A250 C284 E377 Q455
Catalytic site (residue number reindexed from 1)	N153 K176 A249 C283 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:2esd, PDBe:2esd, PDBj:2esd
PDBsum	2esd
PubMed	16503652
UniProt	Q59931\|GAPN_STRMU NADP-dependent glyceraldehyde-3-phosphate dehydrogenase (Gene Name=gapN)

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Structure of PDB 2esd Chain A Binding Site BS01