Structure of PDB 4k9d Chain B Binding Site BS01

Receptor Information
>4k9d Chain B (length=338) Species: 6279 (Brugia malayi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKPKVGINGFGRIGRLVLRAAVEKDTVDVVAVNDPFINIDYMVYMFKYDS
THGRFKGSVSAEGGKLIVTNGKTTHHISVHNSKDPAEIPWGVDGAEYVVE
STGVFTTTDKASAHLKGGAKKVIISAPSADAPMFVMGVNNDTYDKANNHI
ISNASCTTNCLAPLAKVIHDKFGIIEGLMTTVHATTATQKTVDGPSGKLW
RDGRGAGQNIIPASTGAAKAVGKVIPDLNGKLTGMAFRVPTPDVSVVDLT
CRLQKGATMDEIKAAVKEAANGPMKGILEYTEDQVVSTDFTGDTHSSIFD
ALACISLNPNFVKLIAWYDNEYGYSNRVVDLISYIASR
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)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)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]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)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain4k9d Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4k9d X-ray crystal structure of a Glyceraldehyde 3-phosphate dehydrogenase from Brugia malayi bound to the co-factor NAD
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G10 G12 R13 I14 D35 P36 F37 T103 G104 S126 C157 N321 Y325
Binding residue
(residue number reindexed from 1)		G9 G11 R12 I13 D34 P35 F36 T102 G103 S125 C156 N320 Y324
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) C157 H184
Catalytic site (residue number reindexed from 1) C156 H183
Enzyme Commision number 1.2.1.12: glyceraldehyde-3-phosphate dehydrogenase (phosphorylating).
Gene Ontology
Molecular Function
GO:0004365 glyceraldehyde-3-phosphate dehydrogenase (NAD+) (phosphorylating) activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0006006 glucose metabolic process
GO:0006096 glycolytic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4k9d, PDBe:4k9d, PDBj:4k9d
PDBsum4k9d
PubMed
UniProtP48812|G3P_BRUMA Glyceraldehyde-3-phosphate dehydrogenase (Gene Name=G3PD)

[Back to BioLiP]