Structure of PDB 1qi1 Chain A Binding Site BS02

Receptor Information
>1qi1 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
VFNTITGRGSEIGDYIVEHQAVNFINFTGSTGIGERIGKMAGMRPIMLEL
GGKDSAIVLEDADLELTAKNIIAGAFGYSGQRSTAVKRVLVMESVADELV
EKIREKVLALTIGNPEDDADITPLIDTKSADYVEGLINDANDKGATALTE
IKREGNLICPILFDKVTTDMRLAWEEPFGPVLPIIRVTSVEEAIEISNKS
EYGLQASIFTNDFPRAFGIAEQLEVGTVHINNKTQRGTDNFPFLGAKKSG
AGIQGVKYSIEAMTTVKSVVFDIK
Ligand information
Ligand IDG3H
InChIInChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1
InChIKeyLXJXRIRHZLFYRP-VKHMYHEASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C([C@H](C=O)O)OP(=O)(O)O
OpenEye OEToolkits 1.7.0C(C(C=O)O)OP(=O)(O)O
CACTVS 3.370O[CH](CO[P](O)(O)=O)C=O
ACDLabs 12.01O=P(OCC(O)C=O)(O)O
CACTVS 3.370O[C@H](CO[P](O)(O)=O)C=O
FormulaC3 H7 O6 P
NameGLYCERALDEHYDE-3-PHOSPHATE
ChEMBLCHEMBL1232918
DrugBankDB02263
ZINCZINC000003869936
PDB chain1qi1 Chain A Residue 504 [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)		Y155 R283 S284 T285 Q436 R437
Binding residue
(residue number reindexed from 1)		Y154 R282 S283 T284 Q435 R436
Annotation score5
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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