Structure of PDB 3rde Chain A Binding Site BS02

Receptor Information
>3rde Chain A (length=552) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTARTVVDDPQGLFKKHREEELAERRKLYRWGNWKDGLILNIASTGIHDL
PVDERFLEDKRIDFEASLAKGLADLAVKDSLNVLMSWNSLDSFNRIFWSG
QSKLAERVRDSWKEDALFGYQFLNGTNPMLLRHSVELPARLKFPPGMEEL
QAQLEKELQGGTLFEADFSLLDGIKANVILSSQQYLAVPLVMLKLQPDGK
LLPMVIQLQLPREGSPLPPLFLPTDPPMVWLLAKCWVRSSDFQLHELHSH
LLRGHLMAEVIAVATMRCLPSIHPIFKLLIPHFRYTMEINVRARNGLVSD
LGIFDQVVSTGGGGHVELLRRAAALLTYSSFCPPDDLADRGLLGVESSFY
AQDALRLWEVISRYVEGIVSLHYKTDESVKEDFELQAWCREFTEIGLLGA
QDRGFPVSLQSKEQLCHFVTMCIFTCTGQHSSNHLGQLDWYTWVPNAPCT
MRLPPPTTKDATLETVMATLPNFHQASLQMSITWQLGRCQPTMVALGQHE
EEYFSGPGPKAVLTKFREELAALDKDIEVRNAKLALPYEYLRPSRVENSV
AI
Ligand information
Ligand IDOYP
InChIInChI=1S/C23H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-19-26-20-22-15-13-21(14-16-22)17-18-23(24)25/h13-16H,2-10,17-20H2,1H3,(H,24,25)
InChIKeyRYRHYCDBTFUGMI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCCCCCCCC#CCOCc1ccc(cc1)CCC(=O)O
CACTVS 3.370CCCCCCCCCCC#CCOCc1ccc(CCC(O)=O)cc1
ACDLabs 12.01O=C(O)CCc1ccc(cc1)COCC#CCCCCCCCCCC
FormulaC23 H34 O3
Name3-{4-[(tridec-2-yn-1-yloxy)methyl]phenyl}propanoic acid
ChEMBLCHEMBL144207
DrugBank
ZINC
PDB chain3rde Chain A Residue 664 [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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PDB3rde Crystal structure of 12-lipoxygenase catalytic-domain-inhibitor complex identifies a substrate-binding channel for catalysis.
Resolution1.892 Å
Binding residue
(original residue number in PDB)		F175 L179 E357 H361 H366 R403 A404 L408 I593 Q596 L597
Binding residue
(residue number reindexed from 1)		F64 L68 E246 H250 H255 R292 A293 L297 I482 Q485 L486
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.46,IC50=0.035uM
BindingDB: IC50=35nM
Enzymatic activity
Catalytic site (original residue number in PDB) H361 H366 H541 H545 I663
Catalytic site (residue number reindexed from 1) H250 H255 H430 H434 I552
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:0005506 iron ion binding
GO:0016702 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
GO:0046872 metal ion binding
Biological Process
GO:0034440 lipid oxidation

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Molecular Function
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Biological Process
External links
PDB RCSB:3rde, PDBe:3rde, PDBj:3rde
PDBsum3rde
PubMed22795085
UniProtP16469|LOX15_PIG Polyunsaturated fatty acid lipoxygenase ALOX15 (Gene Name=ALOX15)

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