Structure of PDB 1i32 Chain B Binding Site BS01

Receptor Information
>1i32 Chain B (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 IDNMD
InChIInChI=1S/C30H30N6O6/c1-40-20-10-19(11-21(12-20)41-2)29(39)35-24-26(38)23(14-37)42-30(24)36-16-34-25-27(32-15-33-28(25)36)31-13-18-8-5-7-17-6-3-4-9-22(17)18/h3-12,15-16,23-24,26,30,37-38H,13-14H2,1-2H3,(H,35,39)(H,31,32,33)/t23-,24-,26-,30-/m1/s1
InChIKeyOARVXDFNTLYMCJ-JVUUKAHWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1cc(OC)cc(c1)C(=O)N[CH]2[CH](O)[CH](CO)O[CH]2n3cnc4c(NCc5cccc6ccccc56)ncnc34
OpenEye OEToolkits 1.5.0COc1cc(cc(c1)OC)C(=O)N[C@@H]2[C@@H]([C@H](O[C@H]2n3cnc4c3ncnc4NCc5cccc6c5cccc6)CO)O
CACTVS 3.341COc1cc(OC)cc(c1)C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n3cnc4c(NCc5cccc6ccccc56)ncnc34
OpenEye OEToolkits 1.5.0COc1cc(cc(c1)OC)C(=O)NC2C(C(OC2n3cnc4c3ncnc4NCc5cccc6c5cccc6)CO)O
ACDLabs 10.04O=C(c1cc(OC)cc(OC)c1)NC6C(O)C(OC6n3cnc2c(ncnc23)NCc5c4ccccc4ccc5)CO
FormulaC30 H30 N6 O6
NameN-NAPHTHALEN-1-YLMETHYL-2'-[3,5-DIMETHOXYBENZAMIDO]-2'-DEOXY-ADENOSINE
ChEMBLCHEMBL303934
DrugBankDB03331
ZINCZINC000026189382
PDB chain1i32 Chain B Residue 362 [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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PDB1i32 Conformational changes in Leishmania mexicana glyceraldehyde-3-phosphate dehydrogenase induced by designed inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G9 G11 D38 M39 S40 A90 Q91 R92 T111 L113
Binding residue
(residue number reindexed from 1)		G9 G11 D38 M39 S40 A90 Q91 R92 T111 L113
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.70,IC50=2uM
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:1i32, PDBe:1i32, PDBj:1i32
PDBsum1i32
PubMed11371162
UniProtQ27890|G3PG_LEIME Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (Gene Name=GAPG)

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