Structure of PDB 1ik3 Chain A Binding Site BS02

Receptor Information
>1ik3 Chain A (length=836) Species: 3847 (Glycine max) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHKIKGTVVLMRKNVLDVNSVTSVTLDTLTAFLGRSVSLQLISATKADAN
GKGKLGKATFLEGIITSLPTLGAGQSAFKINFEWDDGSGIPGAFYIKNFM
QTEFFLVSLTLEDIPNHGSIHFVCNSWIYNAKLFKSDRIFFANQTYLPSE
TPAPLVKYREEELHNLRGDGTGERKEWERIYDYDVYNDLGDPDKGENHAR
PVLGGNDTFPYPRRGRTGRKPTRKDPNSESRSNDVYLPRDEAFGHLKSSD
FLTYGLKSVSQNVLPLLQSAFDLNFTPREFDSFDEVHGLYSGGIKLPTDI
ISKISPLPVLKEIFRTDGEQALKFPPPKVIQVSKSAWMTDEEFAREMLAG
VNPNLIRCLKDFPPRSKLDSQVYGDHTSQITKEHLEPNLEGLTVDEAIQN
KRLFLLDHHDPIMPYLRRINATSTKAYATRTILFLKNDGTLRPLAIELSL
PHPQGDQSGAFSQVFLPADEGVESSIWLLAKAYVVVNDSCYHQLVSHWLN
THAVVEPFIIATNRHLSVVHPIYKLLHPHYRDTMNINGLARLSLVNDGGV
IEQTFLWGRYSVEMSAVVYKDWVFTDQALPADLIKRGMAIEDPSCPHGIR
LVIEDYPYTVDGLEIWDAIKTWVHEYVFLYYKSDDTLREDPELQACWKEL
VEVGHGDKKNEPWWPKMQTREELVEACAIIIWTASALHAAVNFGQYPYGG
LILNRPTLSRRFMPEKGSAEYEELRKNPQKAYLKTITPKFQTLIDLSVIE
ILSRHASDEVYLGERDNPNWTSDTRALEAFKRFGNKLAQIENKLSERNND
EKLRNRCGPVQMPYTLLLPSSKEGLTFRGIPNSISI
Ligand information
Ligand ID13S
InChIInChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1
InChIKeyJDSRHVWSAMTSSN-IRQZEAMPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC[C@@H](\C=C\C=C/CCCCCCCC(=O)O)OO
CACTVS 3.341CCCCC[CH](OO)C=CC=CCCCCCCCC(O)=O
CACTVS 3.341CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC(O)=O
ACDLabs 10.04O=C(O)CCCCCCC/C=C\C=C\C(OO)CCCCC
OpenEye OEToolkits 1.5.0CCCCCC(C=CC=CCCCCCCCC(=O)O)OO
FormulaC18 H32 O4
Name13(S)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID
ChEMBLCHEMBL1229641
DrugBank
ZINCZINC000008219593
PDB chain1ik3 Chain A Residue 1859 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1ik3 Three-dimensional structure of a purple lipoxygenase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L277 S510 H513 Q514 H518 W519 H523 I557 L565 I572 F576 Q716 R726 L773 I857
Binding residue
(residue number reindexed from 1)		L256 S489 H492 Q493 H497 W498 H502 I536 L544 I551 F555 Q695 R705 L752 I836
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H518 H523 H709 N713 I857
Catalytic site (residue number reindexed from 1) H497 H502 H688 N692 I836
Enzyme Commision number 1.13.11.58: linoleate 9S-lipoxygenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase 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:0051213 dioxygenase activity
GO:1990136 linoleate 9S-lipoxygenase activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0031408 oxylipin biosynthetic process
GO:0034440 lipid oxidation
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1ik3, PDBe:1ik3, PDBj:1ik3
PDBsum1ik3
PubMed11686682
UniProtP09186|LOX3_SOYBN Seed linoleate 9S-lipoxygenase-3 (Gene Name=LOX1.3)

[Back to BioLiP]