Structure of PDB 4our Chain B Binding Site BS01

Receptor Information
>4our Chain B (length=445) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVPEQQITAYLSRIQRGGYIQPFGCMIAVDESSFRIIGYSENAREMLGIM
PEILAMGTDVRSLFTSSSSILLERAFVAREITLLNPVWIHSKNTGKPFYA
ILHRIDVGVVIDLEPARTEDPALSIAGAVQSQKLAVRAISQLQALPGGDI
KLLCDTVVESVRDLTGYDRVMVYKFHEDEHGEVVAESKRDDLEPYIGLHY
PATDIPQASRFLFKQNRVRMIVDCNATPVLVVQDDRLTQSMCLVGSTLRA
PHGCHSQYMANMGSIASLAMAVIINSMRLWGLVVCHHTSSRCIPFPLRYA
CEFLMQAFGLQLNMELQLALQMSEKRVLRTQTLLCDMLLGAAFLYPLAAA
AAAAAAAAAAGLSTDSLGDAAGAAADAVCGMAVAYFLFWFRTAKEIKWGG
AKHHPEDKDDGQRMHPRSSFQAFLEVVKSRSQPWETAEMDAIHSL
Ligand information
Ligand IDO6E
InChIInChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,13-15,19-20,35H,2,7,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/t19-,20-/m1/s1
InChIKeySRFSSETUPHUBBC-GMXXPEQVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@@H]\1[C@H](C(=O)N/C1=C\c2c(c(c([nH]2)/C=C\3/C(=C(C(=N3)/C=C\4/C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C
CACTVS 3.385CC[C@@H]\1[C@@H](C)C(=O)NC\1=C\c2[nH]c(\C=C3/N=C(/C=C/4NC(=O)C(=C/4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
CACTVS 3.385CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
OpenEye OEToolkits 2.0.7CCC1C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C
FormulaC33 H38 N4 O6
Name3-[5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain4our Chain B Residue 707 [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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PDB4our Crystal structure of the photosensing module from a red/far-red light-absorbing plant phytochrome.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		Y104 Y276 Y303 T306 D307 I308 P309 F316 R322 R352 H355 C357 H358 Y361 M365 H403 R578 H580
Binding residue
(residue number reindexed from 1)		Y10 Y173 Y200 T203 D204 I205 P206 F213 R219 R249 H252 C254 H255 Y258 M262 H286 R413 H415
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0009584 detection of visible light

View graph for
Biological Process
External links
PDB RCSB:4our, PDBe:4our, PDBj:4our
PDBsum4our
PubMed24982198
UniProtP14713|PHYB_ARATH Phytochrome B (Gene Name=PHYB)

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