Structure of PDB 6j95 Chain A Binding Site BS01

Receptor Information
>6j95 Chain A (length=445) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFFIPLYELFLTYGGIFRLTFGPKSFLIVSDPSIAKHILKDNAKAYSKGI
LAEILDFVMGKGLIPADGEIWRRRRRAIVPALHQKYVAAMISLFGEASDR
LCQKLDAAALKGEEVEMESLFSRLTLDIIGKAVFNYDFDSLTNDTGVIEA
VYTVLREAEDRSVSPIPVWSPRQRKVATSLKLINDTLDDLIATCKRMVEE
EELQFHEEYMNERDPSILHFLLASGDVSSKQLRDDLMTMLIAGHETSAAV
LTWTFYLLTTEPSVVAKLQEEVDSVIGDRFPTIQDMKKLKYTTRVMNESL
RLYPQPPVLIRRSIDNDILGEYPIKRGEDIFISVWNLHRSPLHWDDAEKF
NPERWPLDGPNPNETNQNFSYLPFGGGPRKCIGDMFASFENVVAIAMLIR
RFNFQIAPGAPPVKMTTGATIHTTEGLKLTVTKRTKPLDIPSVPI
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 chain6j95 Chain A Residue 601 [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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PDB6j95 Structural basis for plant lutein biosynthesis from alpha-carotene.
Resolution2.002 Å
Binding residue
(original residue number in PDB)		K174 L189 I190 W197 R201 A377 G378 T381 S382 Q440 L444 R446 F509 R514 C516 I517 G518 A522
Binding residue
(residue number reindexed from 1)		K48 L63 I64 W71 R75 A242 G243 T246 S247 Q305 L309 R311 F374 R379 C381 I382 G383 A387
Annotation score4
Enzymatic activity
Enzyme Commision number 1.14.-.-
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:6j95, PDBe:6j95, PDBj:6j95
PDBsum6j95
PubMed32513704
UniProtQ93VK5|LUT5_ARATH Protein LUTEIN DEFICIENT 5, chloroplastic (Gene Name=CYP97A3)

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