Structure of PDB 2q7r Chain D Binding Site BS02

Receptor Information
>2q7r Chain D (length=148) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDQETVGNVVLLAIVTLISVVQNGFFAHKVEHESRTQNGRSFQRTGTLAF
ERVYTANQNCVDAYPTFLAVLWSAGLLCSQVPAAFAGLMYLFVRQKYFVG
YLGERTQSTPGYIFGKRIILFLFLMSVAGIFNYYLIFFFGSDFENYIA
Ligand information
Ligand ID3CS
InChIInChI=1S/C36H37IN2O4/c1-35(2,3)20-32(40)33-28-18-27(43-22-26-15-12-24-8-6-7-9-29(24)38-26)16-17-30(28)39(21-23-10-13-25(37)14-11-23)31(33)19-36(4,5)34(41)42/h6-18H,19-22H2,1-5H3,(H,41,42)
InChIKeyVRDARPDCOSVXDY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)CC(=O)c1c2cc(ccc2n(c1CC(C)(C)C(=O)O)Cc3ccc(cc3)I)OCc4ccc5ccccc5n4
CACTVS 3.341CC(C)(C)CC(=O)c1c(CC(C)(C)C(O)=O)n(Cc2ccc(I)cc2)c3ccc(OCc4ccc5ccccc5n4)cc13
ACDLabs 10.04O=C(O)C(C)(C)Cc4c(c3cc(OCc1nc2c(cc1)cccc2)ccc3n4Cc5ccc(I)cc5)C(=O)CC(C)(C)C
FormulaC36 H37 I N2 O4
Name3-[3-(3,3-DIMETHYLBUTANOYL)-1-(4-IODOBENZYL)-5-(QUINOLIN-2-YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACID
ChEMBL
DrugBank
ZINCZINC000058638359
PDB chain2q7r Chain F Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2q7r Crystal structure of inhibitor-bound human 5-lipoxygenase-activating protein.
Resolution4.0 Å
Binding residue
(original residue number in PDB)		V21 N23 G24 F25 A27
Binding residue
(residue number reindexed from 1)		V21 N23 G24 F25 A27
Annotation score1
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:2q7r, PDBe:2q7r, PDBj:2q7r
PDBsum2q7r
PubMed17600184
UniProtP20292|AL5AP_HUMAN Arachidonate 5-lipoxygenase-activating protein (Gene Name=ALOX5AP)

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