Structure of PDB 1lox Chain A Binding Site BS02

Receptor Information
>1lox Chain A (length=647) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVYRVCVSTGASIYAGSKNKVELWLVGQHGEVELGSCLRPTRNKEEEFKV
NVSKYLGSLLFVRLRKKHFLKEDAWFCNWISVQALGAAEDKYWFPCYRWV
VGDGVQSLPVGTGCTTVGDPQGLFQKHREQELEERRKLYQWGSWKEGLIL
NVAGSKLTDLPVDERFLEDKKIDFELKNSLNILAPWKTLDDFNRIFWRSK
LARRVRDSWQEDSLFGYQFLNGANPMLLRRSVQLPARLVFPPGMEELQAQ
LEKELKAGTLFEADFALLDNIKANVILYCQQYLAAPLVMLKLQPDGKLMP
MVIQLHLPKIGSSPPPLFLPTDPPMVWLLAKCWVRSSDFQVHELNSHLLR
GHLMAEVFTVATMRCLPSIHPVFKLIVPHLRYTLEINVRARNGLVSDFGI
FDQIMSTGGGGHVQLLQQAGAFLTYRSFCPPDDLADRGLLGVESSFYAQD
ALRLWEIISRYVQGIMGLYYKTDEAVRDDLELQSWCREITEIGLQGAQKQ
GFPTSLQSVAQACHFVTMCIFTCTGQHSSIHLGQLDWFTWVPNAPCTMRL
PPPTTKDATLETVMATLPNLKQSSLQMSIVWQLGRDIMVPLGQHQEEYFS
GPEPRAVLEKFREELAIMDKEIEVRNEKLDIPYEYLRPSIVENSVAI
Ligand information
Ligand IDRS7
InChIInChI=1S/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19)/b14-13+
InChIKeyKRDSGPLHVQJFLM-BUHFOSPRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCC#Cc1ccccc1C=CC(=O)O
CACTVS 3.341CCCCCCC#Cc1ccccc1C=CC(O)=O
CACTVS 3.341CCCCCCC#Cc1ccccc1/C=C/C(O)=O
ACDLabs 10.04O=C(O)\C=C\c1ccccc1C#CCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCC#Cc1ccccc1\C=C\C(=O)O
FormulaC17 H20 O2
Name(2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID
ChEMBL
DrugBankDB08492
ZINCZINC000016052338
PDB chain1lox Chain A Residue 841 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1lox The structure of mammalian 15-lipoxygenase reveals similarity to the lipases and the determinants of substrate specificity.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		E357 H361 L362 H366 L408 F415 H545 Q548 I593 L597
Binding residue
(residue number reindexed from 1)		E343 H347 L348 H352 L394 F401 H531 Q534 I579 L583
Annotation score1
Binding affinityMOAD: Ki=3uM
PDBbind-CN: -logKd/Ki=5.52,Ki=3uM
Enzymatic activity
Catalytic site (original residue number in PDB) H361 H366 H541 H545 I663
Catalytic site (residue number reindexed from 1) H347 H352 H527 H531 I647
Enzyme Commision number 1.13.11.-
1.13.11.12: linoleate 13S-lipoxygenase.
1.13.11.31: arachidonate 12-lipoxygenase.
1.13.11.33: arachidonate 15-lipoxygenase.
Gene Ontology
Molecular Function
GO:0004052 arachidonate 12(S)-lipoxygenase activity
GO:0005506 iron ion binding
GO:0005546 phosphatidylinositol-4,5-bisphosphate 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:0046872 metal ion binding
GO:0050473 arachidonate 15-lipoxygenase activity
GO:0051213 dioxygenase activity
Biological Process
GO:0001503 ossification
GO:0002820 negative regulation of adaptive immune response
GO:0006629 lipid metabolic process
GO:0006631 fatty acid metabolic process
GO:0006646 phosphatidylethanolamine biosynthetic process
GO:0010811 positive regulation of cell-substrate adhesion
GO:0019369 arachidonate metabolic process
GO:0019372 lipoxygenase pathway
GO:0019395 fatty acid oxidation
GO:0030282 bone mineralization
GO:0030838 positive regulation of actin filament polymerization
GO:0034440 lipid oxidation
GO:0034976 response to endoplasmic reticulum stress
GO:0035358 regulation of peroxisome proliferator activated receptor signaling pathway
GO:0035963 cellular response to interleukin-13
GO:0042060 wound healing
GO:0043277 apoptotic cell clearance
GO:0043651 linoleic acid metabolic process
GO:0050727 regulation of inflammatory response
GO:0051122 hepoxilin biosynthetic process
GO:0070374 positive regulation of ERK1 and ERK2 cascade
GO:0071277 cellular response to calcium ion
GO:1901074 regulation of engulfment of apoptotic cell
GO:2001303 lipoxin A4 biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005811 lipid droplet
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009898 cytoplasmic side of plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1lox, PDBe:1lox, PDBj:1lox
PDBsum1lox
PubMed9406550
UniProtP12530|LOX15_RABIT Polyunsaturated fatty acid lipoxygenase ALOX15 (Gene Name=ALOX15)

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