Structure of PDB 1qi1 Chain C Binding Site BS01

Receptor Information
>1qi1 Chain C (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 information
Ligand IDNAP
InChIInChI=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
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(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 3.341NC(=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 3.341NC(=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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]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)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain1qi1 Chain C Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1qi1 Structural and biochemical investigations of the catalytic mechanism of an NADP-dependent aldehyde dehydrogenase from Streptococcus mutans.
Resolution3.0 Å
Binding residue
(original residue number in PDB)
I150 S151 F153 N154 Y155 L159 K177 P179 T180 G210 G214 F228 G230 S231 I234 E250 L251 S284 F379
Binding residue
(residue number reindexed from 1)
I149 S150 F152 N153 Y154 L158 K176 P178 T179 G209 G213 F227 G229 S230 I233 E249 L250 S283 F378
Annotation score4
Enzymatic activity
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(+)).
Gene Ontology
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

View graph for
Molecular Function
External links
PDB RCSB:1qi1, PDBe:1qi1, PDBj:1qi1
PDBsum1qi1
PubMed10864505
UniProtQ59931|GAPN_STRMU NADP-dependent glyceraldehyde-3-phosphate dehydrogenase (Gene Name=gapN)

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