Structure of PDB 1i33 Chain B Binding Site BS01

Receptor Information
>1i33 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 IDTND
InChIInChI=1S/C29H32N6O6/c1-39-18-10-17(11-19(12-18)40-2)28(38)34-23-25(37)22(13-36)41-29(23)35-15-32-24-26(30-14-31-27(24)35)33-21-9-5-7-16-6-3-4-8-20(16)21/h3-4,6,8,10-12,14-15,21-23,25,29,36-37H,5,7,9,13H2,1-2H3,(H,34,38)(H,30,31,33)/t21-,22-,23-,25-,29-/m1/s1
InChIKeyFDZQGEIYGFPMOB-ZUURFMEUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc(cc(c1)OC)C(=O)N[C@@H]2[C@@H]([C@H](O[C@H]2n3cnc4c3ncnc4N[C@@H]5CCCc6c5cccc6)CO)O
CACTVS 3.341COc1cc(OC)cc(c1)C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n3cnc4c(N[C@@H]5CCCc6ccccc56)ncnc34
OpenEye OEToolkits 1.5.0COc1cc(cc(c1)OC)C(=O)NC2C(C(OC2n3cnc4c3ncnc4NC5CCCc6c5cccc6)CO)O
CACTVS 3.341COc1cc(OC)cc(c1)C(=O)N[CH]2[CH](O)[CH](CO)O[CH]2n3cnc4c(N[CH]5CCCc6ccccc56)ncnc34
ACDLabs 10.04O=C(c1cc(OC)cc(OC)c1)NC6C(O)C(OC6n3cnc2c(ncnc23)NC5c4ccccc4CCC5)CO
FormulaC29 H32 N6 O6
NameN-1,2,3,4-TETRAHYDRONAPHTH-1-YL-2'-[3,5-DIMETHOXYBENZAMIDO]-2'-DEOXY-ADENOSINE
ChEMBL
DrugBankDB04477
ZINCZINC000058638411
PDB chain1i33 Chain A Residue 361 [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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PDB1i33 Conformational changes in Leishmania mexicana glyceraldehyde-3-phosphate dehydrogenase induced by designed inhibitors.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		V206 L208
Binding residue
(residue number reindexed from 1)		V206 L208
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.12,IC50=75uM
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:1i33, PDBe:1i33, PDBj:1i33
PDBsum1i33
PubMed11371162
UniProtQ27890|G3PG_LEIME Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (Gene Name=GAPG)

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