Structure of PDB 6j94 Chain B Binding Site BS01

Receptor Information
>6j94 Chain B (length=457) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NEAFFIPLYELFLTYGGIFRLTFGPKSFLIVSDPSIAKHILKDNAKAYSK
GILAEILDFVMGKGLIPADGEIWRRRRRAIVPALHQKYVAAMISLFGEAS
DRLCQKLDAAALKGEEVEMESLFSRLTLDIIGKAVFNYDFDSLTNDTGVI
EAVYTVLREAEDRSVSPIPVWDIPIWKDISPRQRKVATSLKLINDTLDDL
IATCKRMVEEEELQFHEEYMNERDPSILHFLLASGDDVSSKQLRDDLMTM
LIAGHETSAAVLTWTFYLLTTEPSVVAKLQEEVDSVIGDRFPTIQDMKKL
KYTTRVMNESLRLYPQPPVLIRRSIDNDILGEYPIKRGEDIFISVWNLHR
SPLHWDDAEKFNPERWPLDGPNPNETNQNFSYLPFGGGPRKCIGDMFASF
ENVVAIAMLIRRFNFQIAPGAPPVKMTTGATIHTTEGLKLTVTKRTKPLD
IPSVPIL
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 chain6j94 Chain B 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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PDB6j94 Structural basis for plant lutein biosynthesis from alpha-carotene.
Resolution2.401 Å
Binding residue
(original residue number in PDB)		K174 W197 R201 A377 G378 T381 Q440 L444 R446 F509 G510 R514 C516 I517 G518 A522
Binding residue
(residue number reindexed from 1)		K50 W73 R77 A253 G254 T257 Q316 L320 R322 F385 G386 R390 C392 I393 G394 A398
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:6j94, PDBe:6j94, PDBj:6j94
PDBsum6j94
PubMed32513704
UniProtQ93VK5|LUT5_ARATH Protein LUTEIN DEFICIENT 5, chloroplastic (Gene Name=CYP97A3)

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