Structure of PDB 4lsm Chain B Binding Site BS01

Receptor Information
>4lsm Chain B (length=331) Species: 353153 (Trypanosoma cruzi strain CL Brener) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIKIGINGFGRIGRMVFRAAQHRNDIEIVGINDLLDADYMAYMLKYDSTH
GRYGGMVEVREGALVVNGKKIRVTSERDPANLKWNEVGAVVVVESTGLFL
TDETARKHIQAGAKKVVMTGPPKDDTPMFVMGVNNTMYKGQEIVSNASCT
TNCLAPLAKIIHEKFGIVEGLMTTVHATTATQKTVDGPSQKDWRGGRGAA
QNIIPSATGAAKAVGKVIPALNGRLTGMAFRVPTPNVSVVDLTARLERPA
TYEQICAAIKAASEGELKGILGYTEDEVVSTDMNGVALTSVFDVKAGISL
NDRFVKLISWYDNETGYSHKVLDLVAYISAH
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 chain4lsm Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lsm Crystal structure of a glycosomal glyceraldehyde-3-phosphate dehydrogenase from Trypanosoma cruzi
Resolution1.65 Å
Binding residue
(original residue number in PDB)		G17 R18 I19 D40 L41 R84 T103 G104 T126 C156 N320 Y324
Binding residue
(residue number reindexed from 1)		G10 R11 I12 D33 L34 R77 T96 G97 T119 C149 N313 Y317
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) C156 H183
Catalytic site (residue number reindexed from 1) C149 H176
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4lsm, PDBe:4lsm, PDBj:4lsm
PDBsum4lsm
PubMed
UniProtQ4DZT1

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