Structure of PDB 6j95 Chain A Binding Site BS02

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 IDRET
InChIInChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
InChIKeyNCYCYZXNIZJOKI-OVSJKPMPSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(=C\C=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
ACDLabs 12.01O=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)C)C
OpenEye OEToolkits 1.7.0CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C
OpenEye OEToolkits 1.7.0CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C
CACTVS 3.370CC(=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
FormulaC20 H28 O
NameRETINAL
ChEMBLCHEMBL81379
DrugBank
ZINCZINC000004228262
PDB chain6j95 Chain A Residue 602 [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]
PDB6j95 Structural basis for plant lutein biosynthesis from alpha-carotene.
Resolution2.002 Å
Binding residue
(original residue number in PDB)		F128 L177 S288 T381 V443 T552 G553 A554
Binding residue
(residue number reindexed from 1)		F2 L51 S162 T246 V308 T417 G418 A419
Annotation score4
Binding affinityMOAD: Kd=0.23uM
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)

[Back to BioLiP]