Structure of PDB 2q7m Chain D Binding Site BS02

Receptor Information
>2q7m Chain D (length=147) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDQETVGNVVLLAIVTLISVVQNGFFAHKVEHESRTQNGRSFQRTGTLAF
ERVYTANQNCVDAYPTFLAVLWSAGLLCSQVPAAFAGLMYLFVRQKYFVG
YLGERTQSTPGYIFGKRIILFLFLMSVAGIFNYYLIFFFGSDFENYI
Ligand information
Ligand ID2CS
InChIInChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39)
InChIKeyNZOONKHCNQFYCI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(C)(C)Cc4c(SC(C)(C)C)c3cc(OCc1nc2c(cc1)cccc2)ccc3n4Cc5ccc(Cl)cc5
OpenEye OEToolkits 1.5.0CC(C)(C)Sc1c2cc(ccc2n(c1CC(C)(C)C(=O)O)Cc3ccc(cc3)Cl)OCc4ccc5ccccc5n4
CACTVS 3.341CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c3ccc(OCc4ccc5ccccc5n4)cc13
FormulaC34 H35 Cl N2 O3 S
Name3-[3-(TERT-BUTYLTHIO)-1-(4-CHLOROBENZYL)-5-(QUINOLIN-2-YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACID
ChEMBLCHEMBL16596
DrugBank
ZINCZINC000001914818
PDB chain2q7m Chain E Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2q7m Crystal structure of inhibitor-bound human 5-lipoxygenase-activating protein.
Resolution4.25 Å
Binding residue
(original residue number in PDB)		D62 K116 I119 L120 F123
Binding residue
(residue number reindexed from 1)		D62 K116 I119 L120 F123
Annotation score1
Binding affinityBindingDB: IC50=2nM
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
View graph for
Cellular Component
External links
PDB RCSB:2q7m, PDBe:2q7m, PDBj:2q7m
PDBsum2q7m
PubMed17600184
UniProtP20292|AL5AP_HUMAN Arachidonate 5-lipoxygenase-activating protein (Gene Name=ALOX5AP)

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