Structure of PDB 8iff Chain B Binding Site BS01

Receptor Information
>8iff Chain B (length=868) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YLHHIQKGKLIQPFGCLLALDEKTFKVIAYSENASELLTMAHPVLGIGTD
IRSLFTAPSASALQKALGFGDVSLLNPILVHCRTSAKPFYAIIHRVTGSI
IIDFEPVKPYAGALQSYKLAAKAITRLQSLPSGSMERLCDTMVQEVFELT
GYDRVMAYKFHEDDHGEVVSEVTKPGLEPYLGLHYPATDIPQAARFLFMK
NKVRMIVDCNAKHARVLQDEKLSFDLTLCGSTLRAPHSCHLQYMANMDSI
ASLVMAVVVNEEKRKRLWGLVVCHNTTPRFVPFPLRYACEFLAQVFAIHV
NKEVELDNQMVEKNILRTQTLLCDMLMRDAPLGIVSQSPNIMDLVKCDGA
ALLYKDKIWKLGTTPSEFHLQEIASWLCEYHMDSTGLSTDSLHDAGFPRA
LSLGDSVCGMAAVRISSKDMIFWFRSHTAGEVRWGGAKHDPDDRDDARRM
HPRSSFKAFLEVVKTRSLPWKDYEMDAIHSLQLILRNAFKTVMDKFTRIE
GDYKAIIQNPNPLIPPIFGTDEFGWCTEWNPAMSKLTGLKREEVIDKMLL
GEVFGTQKSCCRLKNQEAFVNLGIVLNNAVTSQDPEKVSFAFFTRGGKYV
ECLLCVSKKLDREGVVTGVFCFLQLASHELQQALHVQRLAERTAVKRLKA
LAYIKRQIRNPLSGIMFTRKMIEGTELGPEQRRILQTSALCQKQLSKILD
DSIIEGCLDLEMKEFTLNEVLTASTSQVMMKSNGKSVRITNETGEEVMSD
TLYGDSIRLQQVLADFMLMAVNFTPSGGQLTVSASLRKDQLGRSVHLANL
EIRLTHTGAGIPEFLLNQMFGTEEDVSEEGLSLMVSRKLVKLMNGDVQYL
RQAGKSSFIITAELAAAN
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 chain8iff Chain B 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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PDB8iff Plant phytochrome A in the Pr state assembles as an asymmetric dimer.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		Y242 T272 D273 I274 P275 P320 H321 C323 H324 Y327 H372 D543
Binding residue
(residue number reindexed from 1)		Y158 T188 D189 I190 P191 P236 H237 C239 H240 Y243 H274 D445
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:8iff, PDBe:8iff, PDBj:8iff
PDBsum8iff
PubMed37402899
UniProtP14712|PHYA_ARATH Phytochrome A (Gene Name=PHYA)

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