Structure of PDB 1gyq Chain C Binding Site BS01

Receptor Information
>1gyq Chain C (length=358) Species: 5665 (Leishmania mexicana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APIKVGINGFGRIGRMVFQAICDQGLIGTEIDVVAVVDMSTNAEYFAYQM
KHDTVHGRPKYTVEAVKSSPSVETADVLVVNGHRIKCVKAQRNPADLPWG
KLGVDYVIESTGLFTDKLKAEGHIKGGAKKVVISAPASGGAKTIVMGVNQ
HEYSPASHHVVSNASCTTNCLAPIVHVLTKENFGIETGLMTTIHSYTATQ
KTVDGVSLKDWRGGRAAAVNIIPSTTGAAKAVGMVIPSTKGKLTGMSFRV
PTPDVSVVDLTFRATRDTSIQEIDKAIKKAAQTYMKGILGFTDEELVSAD
FINDNRSSVYDSKATLQNNLPGEKRFFKVVSWYDNEWAYSHRVVDLVRYM
AAKDAASS
Ligand information
Ligand IDNBD
InChIInChI=1S/C28H33N7O14P2/c29-24(40)16-7-4-8-34(10-16)27-22(38)20(36)17(47-27)11-45-50(41,42)49-51(43,44)46-12-18-21(37)23(39)28(48-18)35-14-33-19-25(31-13-32-26(19)35)30-9-15-5-2-1-3-6-15/h1-8,10,13-14,17-18,20-23,27-28,36-39H,9,11-12H2,(H4-,29,30,31,32,40,41,42,43,44)/t17-,18-,20-,21-,22-,23-,27-,28-/m1/s1
InChIKeyPDNSIRRMIDXSBH-INGGVVRRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO[P@](=O)(O)O[P@](=O)([O-])OC[C@@H]5[C@H]([C@H]([C@@H](O5)[n+]6cccc(c6)C(=O)N)O)O)O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)COP(=O)(O)OP(=O)([O-])OCC5C(C(C(O5)[n+]6cccc(c6)C(=O)N)O)O)O)O
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(NCc6ccccc6)ncnc45)[C@@H](O)[C@H]2O
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(NCc6ccccc6)ncnc45)[CH](O)[CH]2O
FormulaC28 H33 N7 O14 P2
NameN6-BENZYL-NICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBL
DrugBank
ZINC
PDB chain1gyq Chain C Residue 361 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gyq Structure-based design of submicromolar, biologically active inhibitors of trypanosomatid glyceraldehyde-3-phosphate dehydrogenase.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		N8 G9 G11 R12 I13 D38 M39 Q91 T111 L113 S134 C166 N335 Y339
Binding residue
(residue number reindexed from 1)		N8 G9 G11 R12 I13 D38 M39 Q91 T111 L113 S134 C166 N335 Y339
Annotation score3
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1gyq, PDBe:1gyq, PDBj:1gyq
PDBsum1gyq
PubMed10200252
UniProtQ27890|G3PG_LEIME Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (Gene Name=GAPG)

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