Structure of PDB 1u5u Chain A Binding Site BS01

Receptor Information
>1u5u Chain A (length=366) Species: 47982 (Plexaura homomalla) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WKNFGFEIFGEKYGQEELEKRIKDEHTPPPDSPVFGGLKLKLKKEKFKTL
FTLGTTLKGFRRATHTVGTGGIGEITIVNDPKFPEHEFFTAGRTFPARLR
HANLKYPDDAGADARSFSIKFADSDSDGPLDIVMNTGEANIFWNSPSLED
FVPVEEGDAAEEYVYKNPYYYYNLVEALRRAPDTFAHLYYYSQVTMPFKA
KDGKVRYCRYRALPGDVDIKEEDESGRLTEEEQRKIWIFSRHENEKRPDD
YLRKEYVERLQKGPVNYRLQIQIHEASPDDTATIFHAGILWDKETHPWFD
LAKVSIKTPLSPDVLEKTAFNIANQPASLGLLEAKSPEDYNSIGELRVAV
YTWVQHLRKLKIGSLV
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain1u5u Chain A Residue 999 [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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PDB1u5u The structure of coral allene oxide synthase reveals a catalase adapted for metabolism of a fatty acid hydroperoxide.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F53 R64 T66 H67 R102 S120 V135 N137 N142 F144 Q195 F322 R349 V352 Y353 Q357 R360
Binding residue
(residue number reindexed from 1)		F51 R62 T64 H65 R100 S118 V133 N135 N140 F142 Q193 F320 R347 V350 Y351 Q355 R358
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T66 H67 N137 Y353
Catalytic site (residue number reindexed from 1) T64 H65 N135 Y351
Enzyme Commision number 1.13.11.40: arachidonate 8-lipoxygenase.
4.2.1.-
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:1u5u, PDBe:1u5u, PDBj:1u5u
PDBsum1u5u
PubMed15625113
UniProtO16025|AOSL_PLEHO Allene oxide synthase-lipoxygenase protein

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