Structure of PDB 1n1g Chain A Binding Site BS01

Receptor Information
>1n1g Chain A (length=346) Species: 5665 (Leishmania mexicana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDELLYLNKAVVFGSGAFGTALAMVLSKKCREVCVWHMNEEEVRLVNEKR
ENVLFLKGVQLASNITFTSDVEKAYNGAEIILFVIPTQFLRGFFEKSGGN
LIAYAKEKQVPVLVCTKGIERSTLKFPAEIIGEFLPSPLLSVLAGPSFAI
EVATGVFTCVSIASADINVARRLQRIMSTGDRSFVCWATTDTVGCEVASA
VKNVLAIGSGVANGLGMGLNARAALIMRGLLEIRDLTAALGGDGSAVFGL
AGLGDLQLTCSSELSRNFTVGKKLGKGLPIEEIQRAVAEGVATADPLMRL
AKQLKVKMPLCHQIYEIVYKKKNPRDALADLLSCGLQDEGLPPLFK
Ligand information
Ligand IDBCP
InChIInChI=1S/C5H2BrClN4/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H,8,9,10,11)
InChIKeyVLGHYTLGJNPTEN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)nc(nc2Cl)Br
CACTVS 3.341Clc1nc(Br)nc2nc[nH]c12
ACDLabs 10.04Clc1nc(Br)nc2ncnc12
FormulaC5 H2 Br Cl N4
Name2-BROMO-6-CHLORO-PURINE
ChEMBL
DrugBankDB01706
ZINC
PDB chain1n1g Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1n1g Anomalous differences of light elements in determining precise binding modes of ligands to glycerol-3-phosphate dehydrogenase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		M225 R336 L339
Binding residue
(residue number reindexed from 1)		M217 R325 L328
Annotation score1
Binding affinityMOAD: ic50=5mM
PDBbind-CN: -logKd/Ki=2.30,IC50~5mM
Enzymatic activity
Catalytic site (original residue number in PDB) K210 T267
Catalytic site (residue number reindexed from 1) K202 T259
Enzyme Commision number 1.1.1.8: glycerol-3-phosphate dehydrogenase (NAD(+)).
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0051287 NAD binding
GO:0141152 glycerol-3-phosphate dehydrogenase (NAD+) activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006072 glycerol-3-phosphate metabolic process
GO:0006116 NADH oxidation
GO:0046168 glycerol-3-phosphate catabolic 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:1n1g, PDBe:1n1g, PDBj:1n1g
PDBsum1n1g
PubMed12445769
UniProtP90551|GPDA_LEIME Glycerol-3-phosphate dehydrogenase [NAD(+)], glycosomal (Gene Name=GPD)

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