Structure of PDB 3dan Chain A Binding Site BS01

Receptor Information
>3dan Chain A (length=473) Species: 35935 (Parthenium argentatum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDPSSKPLREIPGSYGIPFFQPIKDRLEYFYGTGGRDEYFRSRMQKYQST
VFRANMPPGPFVSSNPKVIVLLDAKSFPILFDVSKVEKKDLFTGTYMPST
KLTGGYRVLSYLDPSEPRHAQLKNLLFFMLKNSSNRVIPQFETTYTELFE
GLEAELAKNGKAAFNDVGEQAAFRFLGRAYFNSNPEETKLGTSAPTLISS
WVLFNLAPTLDLGLPWFLQEPLLHTFRLPAFLIKSTYNKLYDYFQSVATP
VMEQAEKLGVPKDEAVHNILFAVCFNTFGGVKILFPNTLKWIGLAGENLH
TQLAEEIRGAIKSYGDGNVTLEAIEQMPLTKSVVYESLRIEPPVPPQYGK
AKSNFTIESHDATFEVKKGEMLFGYQPFATKDPKVFDRPEEYVPDRFVGD
GEALLKYVWWSNGPETESPTVENKQCAGKDFVVLITRLFVIELFRRYDSF
EIELGESPLGAAVTLTFLKRASI
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 chain3dan Chain A Residue 600 [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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PDB3dan Modes of heme binding and substrate access for cytochrome P450 CYP74A revealed by crystal structures of allene oxide synthase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K88 F92 L109 H119 K123 Y180 N276 T277 G280 P343 V344 W410 K424 C426 A427 G428 V432
Binding residue
(residue number reindexed from 1)		K88 F92 L109 H119 K123 Y180 N276 T277 G280 P343 V344 W410 K424 C426 A427 G428 V432
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.92: hydroperoxide dehydratase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0009978 allene oxide synthase activity
GO:0016491 oxidoreductase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0016829 lyase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0009695 jasmonic acid biosynthetic process
GO:0016125 sterol metabolic process
GO:0031408 oxylipin biosynthetic process
Cellular Component
GO:0009535 chloroplast thylakoid membrane
GO:0009941 chloroplast envelope

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3dan, PDBe:3dan, PDBj:3dan
PDBsum3dan
PubMed18787124
UniProtQ40778|C74A2_PARAR Allene oxide synthase (Gene Name=CYP74A2)

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