Structure of PDB 8sgk Chain B Binding Site BS01

Receptor Information
>8sgk Chain B (length=493) Species: 1299 (Deinococcus radiodurans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FFPPLYLGGPEITTENCEREPIHIPGSIQPHGALLTADGHSGEVLQMSLN
AATFLGQEPTVLRGQTLAALLPEQWPALQAALPPGCPDALQYRATLDWPA
AGHLSLTVHRVGELLILEFEPTEHALRNAMFALESAPNLRALAEVATQTV
RELTGFDRVMLYKFAPDATGEVIAEARREGLHAFLGHRFPASDIPAQARA
LYTRHLLRLTADTRAAAVPLDPVLNPQTNAPTPLGGAVLRATSPMHMQYL
RNMGVGSSLSVSVVVGGQLWGLIACHHQTPYVLPPDLRTTLEYLGRLLSL
QVQVKEAADVAAFRQSLREHHARVALAAAHSLSPHDTLSDPALDLLGLMR
AGGLILRFEGRWQTLGEVPPAPAVDALLAWLETQPGALVQTDALGQLWPA
GADLAPSAAGLLAISVGEGWSECLVWLRPELRLEVAWGGPRHSFDTYLEE
KRGYAEPWHPGEIEEAQDLRDTLTGALGERLSVIRDLNRALTQ
Ligand information
Ligand IDLBV
InChIInChI=1S/C33H36N4O6/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/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p+1/b20-7+,26-13-,27-14-,28-15-/t19-/m0/s1
InChIKeyDKMLMZVDTGOEGU-ISEYCTJISA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC=C1C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=[NH+]3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C
OpenEye OEToolkits 1.7.2C/C=C/1\C(C(=O)N\C1=C/c2c(c(c([nH]2)/C=C\3/C(=C(C(=[NH+]3)/C=C\4/C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C
CACTVS 3.370CC=C1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3[NH+]=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
CACTVS 3.370C/C=C/1[C@H](C)C(=O)NC/1=C/c2[nH]c(/C=C/3[NH+]=C(/C=C/4NC(=O)C(=C/4C)C=C)C(=C/3CCC(O)=O)C)c(CCC(O)=O)c2C
FormulaC33 H37 N4 O6
Name3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium -2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3- yl]propanoic acid;
2(R),3(E)- PHYTOCHROMOBILIN
ChEMBL
DrugBank
ZINC
PDB chain8sgk Chain B Residue 801 [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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PDB8sgk CryoEM structure of Deinococcus radiodurans BphP photosensory module in Pr state
Resolution3.7 Å
Binding residue
(original residue number in PDB)		C24 F198 F203 S206 D207 I208 P209 Y216 T256 M259 H260 Y263 M267 S272 S274
Binding residue
(residue number reindexed from 1)		C17 F184 F189 S192 D193 I194 P195 Y202 T242 M245 H246 Y249 M253 S258 S260
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
Gene Ontology
Molecular Function
GO:0000156 phosphorelay response regulator activity
GO:0004673 protein histidine kinase activity
GO:0005524 ATP binding
GO:0009881 photoreceptor activity
GO:0016301 kinase activity
GO:0030295 protein kinase activator activity
GO:0042802 identical protein binding
Biological Process
GO:0007234 osmosensory signaling via phosphorelay pathway
GO:0016310 phosphorylation
GO:0018106 peptidyl-histidine phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8sgk, PDBe:8sgk, PDBj:8sgk
PDBsum8sgk
PubMed
UniProtQ9RZA4|BPHY_DEIRA Bacteriophytochrome (Gene Name=bphP)

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