Structure of PDB 4o8g Chain A Binding Site BS02

Receptor Information
>4o8g Chain A (length=311) Species: 243230 (Deinococcus radiodurans R1 = ATCC 13939 = DSM 20539) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPLPFFPPLYLGGPEITTENCEREPIHIPGSIQPHGALLTADGHSGEVLQ
VSLNAATFLGQEPTVLRGQTLAALLPEQWPALQAALPPGCPDALQYRATL
DWPGHLSLTVHRVAELLILEFEPTEHALRNAMFALESAPNLRALAEVATQ
TVRELTGFDRVMLYKFAPDATGEMIAEARREGMQAFLGHRFPASHTPAQA
RALYTRHLLRLTADTRAAAVPLDPVLNPQTNAPTPLGGAVLRATSPMHMQ
YLRNMGVGSSLSVSVVVGGQLWGLIVCHHQTPYVLPPDLRTTLEELGRKL
SGQVQRKEALE
Ligand information
Ligand IDLBW
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-/m1/s1
InChIKeyDKMLMZVDTGOEGU-UAWLBFNISA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC=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 1.7.6C/C=C/1\[C@H](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)-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E,4R)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain4o8g Chain A Residue 402 [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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PDB4o8g Origins of fluorescence in evolved bacteriophytochromes.
Resolution1.652 Å
Binding residue
(original residue number in PDB)		C24 M186 F198 F203 S206 H207 T208 P209 Y216 R254 T256 S257 H260 Y263 M267 S272 S274 H290
Binding residue
(residue number reindexed from 1)		C21 M174 F186 F191 S194 H195 T196 P197 Y204 R242 T244 S245 H248 Y251 M255 S260 S262 H278
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
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:4o8g, PDBe:4o8g, PDBj:4o8g
PDBsum4o8g
PubMed25253687
UniProtQ9RZA4|BPHY_DEIRA Bacteriophytochrome (Gene Name=bphP)

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