Structure of PDB 2qe0 Chain B Binding Site BS01

Receptor Information
>2qe0 Chain B (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 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 chain2qe0 Chain B Residue 800 [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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PDB2qe0 The First Crystal Structure of a Thioacylenzyme Intermediate in the ALDH Family: New Coenzyme Conformation and Relevance to Catalysis
Resolution2.19 Å
Binding residue
(original residue number in PDB)		R103 Y155 R283 C284 T285 Q436 R437
Binding residue
(residue number reindexed from 1)		R102 Y154 R282 C283 T284 Q435 R436
Annotation score5
Enzymatic activity
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(+)).
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:2qe0, PDBe:2qe0, PDBj:2qe0
PDBsum2qe0
PubMed16503652
UniProtQ59931|GAPN_STRMU NADP-dependent glyceraldehyde-3-phosphate dehydrogenase (Gene Name=gapN)

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