Structure of PDB 6vgi Chain C Binding Site BS01

Receptor Information
>6vgi Chain C (length=143) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLDQETVGNVVLLAIVTLISVVQNGFFAHKVEHESGTLAFERVYTANQNC
VDAYPTFLAVLWSAGLLCSQVPAAFAGLMYLFVRQKYFVGYLQSTPGYIF
GKRIILFLFLMSVAGIFNYYLIFFFGSDFENYIATISTTISPL
Ligand information
Ligand IDQY7
InChIInChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
InChIKeyQAOAOVKBIIKRNL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)c1ccc2c(c1)c(c(n2Cc3ccc(cc3)Cl)CC(C)(C)C(=O)O)SC(C)(C)C
CACTVS 3.385CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
ACDLabs 12.01c1c2c(ccc1C(C)C)n(c(c2SC(C)(C)C)CC(C(O)=O)(C)C)Cc3ccc(cc3)Cl
FormulaC27 H34 Cl N O2 S
Name3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid
ChEMBLCHEMBL29097
DrugBankDB16739
ZINCZINC000001536875
PDB chain6vgi Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vgi Structure-based, multi-targeted drug discovery approach to eicosanoid inhibition: Dual inhibitors of mPGES-1 and 5-lipoxygenase activating protein (FLAP).
Resolution2.61 Å
Binding residue
(original residue number in PDB)		G24 F25 H28
Binding residue
(residue number reindexed from 1)		G25 F26 H29
Annotation score1
Binding affinityBindingDB: IC50=26nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004051 arachidonate 5-lipoxygenase activity
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:0019899 enzyme binding
GO:0042802 identical protein binding
GO:0044877 protein-containing complex binding
GO:0050544 arachidonate binding
Biological Process
GO:0002540 leukotriene production involved in inflammatory response
GO:0002675 positive regulation of acute inflammatory response
GO:0006691 leukotriene metabolic process
GO:0019370 leukotriene biosynthetic process
GO:0019372 lipoxygenase pathway
GO:0070207 protein homotrimerization
GO:0071277 cellular response to calcium ion
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005634 nucleus
GO:0005635 nuclear envelope
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane
GO:0031965 nuclear membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6vgi, PDBe:6vgi, PDBj:6vgi
PDBsum6vgi
PubMed33246032
UniProtP20292|AL5AP_HUMAN Arachidonate 5-lipoxygenase-activating protein (Gene Name=ALOX5AP)

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