Structure of PDB 1a7k Chain B Binding Site BS03
Receptor Information
>1a7k Chain B (length=358) Species:
5665
(Leishmania mexicana) [
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APIKVGINGFGRIGRMVFQAICDQGLIGTEIDVVAVVDMSTNAEYFAYQM
KHDTVHGRPKYTVEAVKSSPSVETADVLVVNGHRIKCVKAQRNPADLPWG
KLGVDYVIESTGLFTDKLKAEGHIKGGAKKVVISAPASGGAKTIVMGVNQ
HEYSPASHHVVSNASCTTNCLAPIVHVLTKENFGIETGLMTTIHSYTATQ
KTVDGVSLKDWRGGRAAAVNIIPSTTGAAKAVGMVIPSTKGKLTGMSFRV
PTPDVSVVDLTFRATRDTSIQEIDKAIKKAAQTYMKGILGFTDEELVSAD
FINDNRSSVYDSKATLQNNLPGEKRFFKVVSWYDNEWAYSHRVVDLVRYM
AAKDAASS
Ligand information
Ligand ID
NAD
InChI
InChI=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
InChIKey
BAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
Software
SMILES
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0
c1cc(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 3.341
NC(=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 1.5.0
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)O)O)O)O)C(=O)N
Formula
C21 H27 N7 O14 P2
Name
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBL
CHEMBL1234613
DrugBank
DB14128
ZINC
PDB chain
1a7k Chain B Residue 363 [
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Receptor-Ligand Complex Structure
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PDB
1a7k
Crystal structure of Leishmania mexicana glycosomal glyceraldehyde-3-phosphate dehydrogenase in a new crystal form confirms the putative physiological active site structure.
Resolution
2.8 Å
Binding residue
(original residue number in PDB)
G9 G11 R12 I13 D38 A90 S110 T111 L113 S134 C166 N335
Binding residue
(residue number reindexed from 1)
G9 G11 R12 I13 D38 A90 S110 T111 L113 S134 C166 N335
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
C166 H194
Catalytic site (residue number reindexed from 1)
C166 H194
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:0005829
cytosol
GO:0020015
glycosome
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1a7k
,
PDBe:1a7k
,
PDBj:1a7k
PDBsum
1a7k
PubMed
9571030
UniProt
Q27890
|G3PG_LEIME Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (Gene Name=GAPG)
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