Structure of PDB 3hkk Chain A Binding Site BS01

Receptor Information
>3hkk Chain A (length=145) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HKDEVALLAAVTLLGVLLQAYFSLQVISARRAFRVSPPLTTGPPEFERVY
RAQVNCSEYFPLFLATLWVAGIFFHEGAAALCGLVYLFARLRYFQGYARS
AQLRLAPLYASARALWLLVALAALGLLAHFLPAALRAALLGRLRT
Ligand information
Ligand IDGTS
InChIInChI=1S/C10H17N3O9S/c11-5(10(18)19)1-2-7(14)13-6(4-23(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/t5-,6-/m0/s1
InChIKeyQGWRMTHFAZVWAM-WDSKDSINSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(=O)NC(CS(=O)(=O)O)C(=O)NCC(=O)O)C(C(=O)O)N
CACTVS 3.341N[CH](CCC(=O)N[CH](C[S](O)(=O)=O)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](C[S](O)(=O)=O)C(=O)NCC(O)=O)C(O)=O
ACDLabs 10.04O=C(NC(C(=O)NCC(=O)O)CS(=O)(=O)O)CCC(C(=O)O)N
FormulaC10 H17 N3 O9 S
NameGLUTATHIONE SULFONIC ACID
ChEMBL
DrugBankDB03003
ZINCZINC000001616624
PDB chain3hkk Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hkk Pre-steady state kinetics of human Leukotriene C4 synthase
Resolution2.9 Å
Binding residue
(original residue number in PDB)		R51 N55 E58 Y59 Y97 R104 L108
Binding residue
(residue number reindexed from 1)		R51 N55 E58 Y59 Y97 R104 L108
Annotation score2
Enzymatic activity
Enzyme Commision number 2.5.1.-
4.4.1.20: leukotriene-C4 synthase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0004464 leukotriene-C4 synthase activity
GO:0004602 glutathione peroxidase activity
GO:0005515 protein binding
GO:0008047 enzyme activator activity
GO:0008289 lipid binding
GO:0016740 transferase activity
GO:0016829 lyase activity
GO:0042802 identical protein binding
Biological Process
GO:0006629 lipid metabolic process
GO:0006691 leukotriene metabolic process
GO:0019370 leukotriene biosynthetic process
GO:0042759 long-chain fatty acid biosynthetic process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005634 nucleus
GO:0005635 nuclear envelope
GO:0005640 nuclear outer membrane
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane
GO:0031965 nuclear membrane
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3hkk, PDBe:3hkk, PDBj:3hkk
PDBsum3hkk
PubMed
UniProtQ16873|LTC4S_HUMAN Leukotriene C4 synthase (Gene Name=LTC4S)

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