Structure of PDB 1m66 Chain A Binding Site BS01

Receptor Information
>1m66 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 chain1m66 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1m66 Anomalous differences of light elements in determining precise binding modes of ligands to glycerol-3-phosphate dehydrogenase
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W44 M46 F97 F101
Binding residue
(residue number reindexed from 1)		W36 M38 F89 F93
Annotation score1
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:1m66, PDBe:1m66, PDBj:1m66
PDBsum1m66
PubMed12445769
UniProtP90551|GPDA_LEIME Glycerol-3-phosphate dehydrogenase [NAD(+)], glycosomal (Gene Name=GPD)

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