Structure of PDB 4jcz Chain A Binding Site BS01

Receptor Information
>4jcz Chain A (length=147) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHKDEVALLAAVTLLGVLLQAYFSLQVISARRAFRVSPPLTTGPPEFERV
YRAQVNCSEYFPLFLATLWVAGIFFHEGAAALCGLVYLFARLRYFQGYAR
SAQLRLAPLYASARALWLLVALAALGLLAHFLPAALRAALLGRLRTL
Ligand information
Ligand IDGTX
InChIInChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p+1/t11-,12-/m0/s1
InChIKeyHXJDWCWJDCOHDG-RYUDHWBXSA-O
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCSC[CH](NC(=O)CC[CH]([NH3+])C(O)=O)C(=O)NCC(O)=O
CACTVS 3.341CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(=O)NCC(O)=O
ACDLabs 10.04O=C(O)CNC(=O)C(NC(=O)CCC(C(=O)O)[NH3+])CSCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+]
OpenEye OEToolkits 1.5.0CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
FormulaC16 H30 N3 O6 S
NameS-HEXYLGLUTATHIONE
ChEMBL
DrugBank
ZINC
PDB chain4jcz Chain A Residue 209 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4jcz Crystal Structures of Leukotriene C4 Synthase in Complex with Product Analogs: IMPLICATIONS FOR THE ENZYME MECHANISM.
Resolution2.75 Å
Binding residue
(original residue number in PDB)
N55 E58 Y59 Y93 R104 L108 L115 W116
Binding residue
(residue number reindexed from 1)
N56 E59 Y60 Y94 R105 L109 L116 W117
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

View graph for
Molecular Function

View graph for
Biological Process

View graph for
Cellular Component
External links
PDB RCSB:4jcz, PDBe:4jcz, PDBj:4jcz
PDBsum4jcz
PubMed24366866
UniProtQ16873|LTC4S_HUMAN Leukotriene C4 synthase (Gene Name=LTC4S)

[Back to BioLiP]