Structure of PDB 8isk Chain B Binding Site BS01

Receptor Information
>8isk Chain B (length=848) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQHIQRGKLIQPFGCLLALDEKSFRVIAFSENAPEMLTTKLGIGTNVRSL
FTDPGATALQKALGFADVSLLNPILVQCKTSGKPFYAIVHRATGCLVVDF
EPVKPTEFPATAAGALQSYKLAAKAISKIQSLPGGSMQALCNTVVKEVFD
LTGYDRVMAYKFHEDEHGEVFAEITKPGIEPYLGLHYPATDIPQAARFLF
MKNKVRMICDCRARSVKIIEDEALSIDISLCGSTLRAPHSCHLQYMENMN
SIASLVMAVVVNENQKRKKLWGLIVCHHESPRYVPFPLRYACEFLAQVFA
VHVNKEFELEKQIREKSILRMQTMLSDMLFKESSPLSIVSGSPNIMDLVK
CDGAALLYGDKVWRLQTAPTESQIRDIAFWLSEVHGDSTGLSTDSLQDAG
YPGAASLGDMICGMAVAKITSKDILFWFRSHTAAEIKWGGAFLEVVKMKS
LPWSDYEMDAIHSLQLILRGTLNVMDKFTRVEGDYRAIIHNPNPLIPPIF
GADQFGWCSEWNAAMTKLTGWHRDEVIDRMLLGEVFDSSNASCLLKSKDA
FVRLCIIINSALAGEEAEKAPIGFFDRDGKYIECLLSVNRKVNADGVVTG
VFCFIHVPSDDLQHALHVQQASEQTALRRLKAFSYMRHAIDKPLSGMLYS
RETLKGTDLDEEQMRQVRVADNCHRQLNKILADLDQDNITDKSSCLDLDM
AEFVLQDVVVSAVSQVLIGCQGKGIRVACNLPERSMKQKVYGDGIRLQQI
LSDFLFVSVKFSPAGGSVDISSKLTKLIDFELRIKHQGAGVPAEILSQMY
GEDNREQSEEGLSLLVSRNLLRLMNGDIRHLREAGMSTFILTAELAAA
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 chain8isk Chain B Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8isk Structural insights into plant phytochrome A as a highly sensitized photoreceptor.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		M241 D274 P276 F283 R289 H322 C324 H325 Y328 M332 H374
Binding residue
(residue number reindexed from 1)		M158 D191 P193 F200 R206 H239 C241 H242 Y245 M249 H277
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000155 phosphorelay sensor kinase activity
GO:0009881 photoreceptor activity
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:0009584 detection of visible light
GO:0009585 red, far-red light phototransduction
GO:0017006 protein-tetrapyrrole linkage
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8isk, PDBe:8isk, PDBj:8isk
PDBsum8isk
PubMed37491602
UniProtQ6XFQ4

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