Structure of PDB 8isj Chain A Binding Site BS01

Receptor Information
>8isj Chain A (length=859) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HIQKGKLIQPFGCLLALDEKTFKVIAYSENASELLTMAPVLGIGTDIRSL
FTAPSASALQKALGFGDVSLLNPILVHCRTSAKPFYAIIHRVTGSIIIDF
EPVKPYEVPMTAAGALQSYKLAAKAITRLQSLPSGSMERLCDTMVQEVFE
LTGYDRVMAYKFHEDDHGEVVSEVTKPGLEPYLGLHYPATDIPQAARFLF
MKNKVRMIVDCNAKHARVLQDEKLSFDLTLCGSTLRAPHSCHLQYMANMD
SIASLVMAVVVNEEDKRKRLWGLVVCHNTTPRFVPFPLRYACEFLAQVFA
IHVNKEVELDNQMVEKNILRTQTLLCDMLMRDAPLGIVSQSPNIMDLVKC
DGAALLYKDKIWKLGTTPSEFHLQEIASWLCEYHMDSTGLSTDSLHDAGF
PRALSLGDSVCGMAAVRISSKDMIFWFRSHTAGEVRWGGAKHDPRRMHPR
SSFKAFLEVVKTRSLPWKDYEMDAIHSLQLILRNAFKDMDKFTRIEGDYK
AIIQNPNPLIPPIFGTDEFGWCTEWNPAMSKLTGLKREEVIDKMLLGEVF
GTQKSCCRLKNQEAFVNLGIVLNNAVTSQDPEKVSFAFFTRGGKYVECLL
CVSKKLDREGVVTGVFCFLQLASHELQQALHVQRLAERTAVKRLKALAYI
KRQIRNPLSGIMFTRKMIEGTELGPEQRRILQTSALCQKQLSKILDDSDL
ESIIEGCLDLEMKEFTLNEVLTASTSQVMMKSNGKSVRITNETGEEVMSD
TLYGDSIRLQQVLADFMLMAVNFTPSGGQLTVSASLRKLANLEIRLTHTG
AGIPEFLLNQMFGTEEDVSEEGLSLMVSRKLVKLMNGDVQYLRQAGKSSF
IITAELAAA
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 chain8isj Chain A Residue 1201 [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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PDB8isj Structural insights into plant phytochrome A as a highly sensitized photoreceptor.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		D273 I274 P275 F282 R288 R318 H321 C323 H324 Y327 H372
Binding residue
(residue number reindexed from 1)		D191 I192 P193 F200 R206 R236 H239 C241 H242 Y245 H277
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000155 phosphorelay sensor kinase activity
GO:0003729 mRNA binding
GO:0004672 protein kinase activity
GO:0005515 protein binding
GO:0009881 photoreceptor activity
GO:0009883 red or far-red light photoreceptor activity
GO:0016301 kinase activity
GO:0031516 far-red light photoreceptor activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0000160 phosphorelay signal transduction system
GO:0006355 regulation of DNA-templated transcription
GO:0007165 signal transduction
GO:0009409 response to cold
GO:0009584 detection of visible light
GO:0009585 red, far-red light phototransduction
GO:0009630 gravitropism
GO:0009638 phototropism
GO:0009640 photomorphogenesis
GO:0010018 far-red light signaling pathway
GO:0010161 red light signaling pathway
GO:0010201 response to continuous far red light stimulus by the high-irradiance response system
GO:0010203 response to very low fluence red light stimulus
GO:0010218 response to far red light
GO:0016310 phosphorylation
GO:0017006 protein-tetrapyrrole linkage
GO:0017148 negative regulation of translation
GO:0046685 response to arsenic-containing substance
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0016604 nuclear body
GO:0016607 nuclear speck
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8isj, PDBe:8isj, PDBj:8isj
PDBsum8isj
PubMed37491602
UniProtP14712|PHYA_ARATH Phytochrome A (Gene Name=PHYA)

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