Structure of PDB 3sth Chain A Binding Site BS01

Receptor Information
>3sth Chain A (length=339) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVCKLGINGFGRIGRLVFRAAMERGDVEVLAINDPFMSLDYMVYLLRYDS
VHGHYPGEVSHKDGKLIVGGKAVTVFNEKEPTAIPWGQAGVHYICESTGI
FLTKEKAQAHLTNGAKKVIMSAPPKDDTPMFVMGVNNDQYKSSDVIVSNA
SCTTNCLAPLAKIVHDKFGIVEGLMTTVHAMTANQLTVDGPSKGGKDWRA
GRSAGVNIIPASTGAAKAVGKIIPSLNGKLTGMAFRVPVPDVSVVDLTCK
LAKPAKYEDIVAAVKEAATSGPMKGIISYTDEEVVSSDFVHCKFSSVFDI
NAGIMLNDTFVKLVSWYDNEWGYSNRLVELAHYMSVQDG
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 chain3sth Chain A Residue 380 [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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PDB3sth Membrane skeletal association and post-translational allosteric regulation of Toxoplasma gondii GAPDH1.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		N8 G9 G11 R12 I13 D34 P35 F36 S97 T98 G99 S121 C152 A183 N319 Y323
Binding residue
(residue number reindexed from 1)		N8 G9 G11 R12 I13 D34 P35 F36 S97 T98 G99 S121 C152 A183 N319 Y323
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) C152 H179
Catalytic site (residue number reindexed from 1) C152 H179
Enzyme Commision number 1.2.1.12: glyceraldehyde-3-phosphate dehydrogenase (phosphorylating).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3sth, PDBe:3sth, PDBj:3sth
PDBsum3sth
PubMed27859784
UniProtQ9BKE2

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