Structure of PDB 4nre Chain A Binding Site BS02

Receptor Information
>4nre Chain A (length=675) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEFRVRVSTGEAFGAGTWDKVSVSIVGTRGESPPLPLDNLGKEFTAGAEE
DFQVTLPEDVGRVLLLRVHKAPPVLPLLGPLAPDAWFCRWFQLTPPRGGH
LLFPCYQWLEGAGTLVLQEGTAKVSWADHHPVLQQQRQEELQARQEMYQW
KAYNPGWPHCLDEKTVEDLELNIKYSTAKNANFYLQAGSAFAEMKIKGLL
DRKGLWRSLNEMKRIFNFRRTPAAEHAFEHWQEDAFFASQFLNGLNPVLI
RRCHYLPKNFPVTDAMVASVLGPGTSLQAELEKGSLFLVDHGILSGIQTN
VINGKPQFSAAPMTLLYQSPGCGPLLPLAIQLSQTPGPNSPIFLPTDDKW
DWLLAKTWVRNAEFSFHEALTHLLHSHLLPEVFTLATLRQLPHCHPLFKL
LIPHTRYTLHINTLARELLIVPGQVVDRSTGIGIEGFSELIQRNMKQLNY
SLLCLPEDIRTRGVEDIPGYYYRDDGMQIWGAVERFVSEIIGIYYPSDES
VQDDRELQAWVREIFSKGFLNQESSGIPSSLETREALVQYVTMVIFTCSA
KHAAVSAGQFDSCAWMPNLPPSMQLPPPTSKGLATCEGFIATLPPVNATC
DVILALWLLSKEPGDQRPLGTYPDEHFTEEAPRRSIATFQSRLAQISRGI
QERNQGLVLPYTYLDPPLIENSVSI
Ligand information
Ligand IDC8E
InChIInChI=1S/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3
InChIKeyFEOZZFHAVXYAMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(CCCCCCCC)CCOCCOCCOCCO
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCCCCOCCOCCOCCOCCO
FormulaC16 H34 O5
Name(HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE
ChEMBL
DrugBankDB04233
ZINCZINC000014881140
PDB chain4nre Chain A Residue 702 [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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PDB4nre The structure of human 15-lipoxygenase-2 with a substrate mimic.
Resolution2.63 Å
Binding residue
(original residue number in PDB)		E369 H373 H378 I412 A416 L420 A606 L607 L610
Binding residue
(residue number reindexed from 1)		E368 H372 H377 I411 A415 L419 A605 L606 L609
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H373 H378 H553 S557 I676
Catalytic site (residue number reindexed from 1) H372 H377 H552 S556 I675
Enzyme Commision number 1.13.11.-
1.13.11.33: arachidonate 15-lipoxygenase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0008289 lipid binding
GO:0016165 linoleate 13S-lipoxygenase activity
GO:0016702 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
GO:0036403 arachidonate 8(S)-lipoxygenase activity
GO:0046872 metal ion binding
GO:0050473 arachidonate 15-lipoxygenase activity
GO:0051213 dioxygenase activity
GO:1990136 linoleate 9S-lipoxygenase activity
Biological Process
GO:0001676 long-chain fatty acid metabolic process
GO:0006629 lipid metabolic process
GO:0006644 phospholipid metabolic process
GO:0006690 icosanoid metabolic process
GO:0006915 apoptotic process
GO:0008285 negative regulation of cell population proliferation
GO:0010744 positive regulation of macrophage derived foam cell differentiation
GO:0019369 arachidonate metabolic process
GO:0019372 lipoxygenase pathway
GO:0030336 negative regulation of cell migration
GO:0030850 prostate gland development
GO:0030856 regulation of epithelial cell differentiation
GO:0032722 positive regulation of chemokine production
GO:0034440 lipid oxidation
GO:0035360 positive regulation of peroxisome proliferator activated receptor signaling pathway
GO:0043651 linoleic acid metabolic process
GO:0045618 positive regulation of keratinocyte differentiation
GO:0045786 negative regulation of cell cycle
GO:0045926 negative regulation of growth
GO:0051122 hepoxilin biosynthetic process
GO:0071926 endocannabinoid signaling pathway
GO:1901696 cannabinoid biosynthetic process
GO:2001303 lipoxin A4 biosynthetic process
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0005886 plasma membrane
GO:0005912 adherens junction
GO:0005925 focal adhesion
GO:0016020 membrane
GO:0070062 extracellular exosome
GO:0070161 anchoring junction

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4nre, PDBe:4nre, PDBj:4nre
PDBsum4nre
PubMed24497644
UniProtO15296|LX15B_HUMAN Polyunsaturated fatty acid lipoxygenase ALOX15B (Gene Name=ALOX15B)

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