Structure of PDB 8ghd Chain E Binding Site BS02

Receptor Information
>8ghd Chain E (length=662) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDH
DVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQ
GEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLT
IAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLE
DFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRL
VLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLV
MLKMEPNGKLQPMVIQIQPPSPSSPTPTLFLPSDPPLAWLLAKSWVRNSD
FQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINT
RARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRG
LLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCRE
ITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWY
AWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQ
PDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEY
LKPSCIENSVTI
Ligand information
Ligand IDZR5
InChIInChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)
InChIKeyOWHBVKBNNRYMIN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cccc(c1O)CNc2ccc(cc2)S(=O)(=O)Nc3nc4ccccc4s3
ACDLabs 12.01COc1cccc(CNc2ccc(cc2)S(=O)(=O)Nc2nc3ccccc3s2)c1O
CACTVS 3.385COc1cccc(CNc2ccc(cc2)[S](=O)(=O)Nc3sc4ccccc4n3)c1O
FormulaC21 H19 N3 O4 S2
NameN-(1,3-benzothiazol-2-yl)-4-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}benzene-1-sulfonamide
ChEMBLCHEMBL3113165
DrugBankDB18307
ZINCZINC000103266485
PDB chain8ghd Chain E Residue 902 [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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PDB8ghd Cryo-EM structures of human arachidonate 12S-lipoxygenase bound to endogenous and exogenous inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L178 G181 A182 R189 I413 K416 R585 L589 A592 I593 H596
Binding residue
(residue number reindexed from 1)		L177 G180 A181 R188 I412 K415 R584 L588 A591 I592 H595
Annotation score1
Enzymatic activity
Enzyme Commision number 1.13.11.-
1.13.11.31: arachidonate 12-lipoxygenase.
1.13.11.33: arachidonate 15-lipoxygenase.
3.3.2.-
Gene Ontology
Molecular Function
GO:0004052 arachidonate 12(S)-lipoxygenase activity
GO:0005506 iron ion binding
GO:0005515 protein 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:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0047977 hepoxilin-epoxide hydrolase activity
GO:0050473 arachidonate 15-lipoxygenase activity
GO:0051213 dioxygenase activity
Biological Process
GO:0001676 long-chain fatty acid metabolic process
GO:0006629 lipid metabolic process
GO:0006631 fatty acid metabolic process
GO:0006690 icosanoid metabolic process
GO:0010656 negative regulation of muscle cell apoptotic process
GO:0019369 arachidonate metabolic process
GO:0019372 lipoxygenase pathway
GO:0019395 fatty acid oxidation
GO:0033559 unsaturated fatty acid metabolic process
GO:0034440 lipid oxidation
GO:0042554 superoxide anion generation
GO:0043651 linoleic acid metabolic process
GO:0051122 hepoxilin biosynthetic process
GO:0061436 establishment of skin barrier
GO:0090331 negative regulation of platelet aggregation
GO:1901751 leukotriene A4 metabolic process
GO:2001303 lipoxin A4 biosynthetic process
GO:2001306 lipoxin B4 biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016020 membrane
GO:0042383 sarcolemma
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8ghd, PDBe:8ghd, PDBj:8ghd
PDBsum8ghd
PubMed37506345
UniProtP18054|LOX12_HUMAN Polyunsaturated fatty acid lipoxygenase ALOX12 (Gene Name=ALOX12)

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