Structure of PDB 4jcz Chain A Binding Site BS01
Receptor Information
>4jcz Chain A (length=147) Species:
9606
(Homo sapiens) [
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HHKDEVALLAAVTLLGVLLQAYFSLQVISARRAFRVSPPLTTGPPEFERV
YRAQVNCSEYFPLFLATLWVAGIFFHEGAAALCGLVYLFARLRYFQGYAR
SAQLRLAPLYASARALWLLVALAALGLLAHFLPAALRAALLGRLRTL
Ligand information
Ligand ID
GTX
InChI
InChI=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
InChIKey
HXJDWCWJDCOHDG-RYUDHWBXSA-O
SMILES
Software
SMILES
CACTVS 3.341
CCCCCCSC[CH](NC(=O)CC[CH]([NH3+])C(O)=O)C(=O)NCC(O)=O
CACTVS 3.341
CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(=O)NCC(O)=O
ACDLabs 10.04
O=C(O)CNC(=O)C(NC(=O)CCC(C(=O)O)[NH3+])CSCCCCCC
OpenEye OEToolkits 1.5.0
CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+]
OpenEye OEToolkits 1.5.0
CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
Formula
C16 H30 N3 O6 S
Name
S-HEXYLGLUTATHIONE
ChEMBL
DrugBank
ZINC
PDB chain
4jcz Chain A Residue 209 [
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Receptor-Ligand Complex Structure
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PDB
4jcz
Crystal Structures of Leukotriene C4 Synthase in Complex with Product Analogs: IMPLICATIONS FOR THE ENZYME MECHANISM.
Resolution
2.75 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 score
2
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
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Cellular Component
External links
PDB
RCSB:4jcz
,
PDBe:4jcz
,
PDBj:4jcz
PDBsum
4jcz
PubMed
24366866
UniProt
Q16873
|LTC4S_HUMAN Leukotriene C4 synthase (Gene Name=LTC4S)
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