Structure of PDB 6t3l Chain B Binding Site BS01

Receptor Information
>6t3l Chain B (length=315) Species: 1299 (Deinococcus radiodurans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPLPFFPPLYLGGPEITTENCEREPIHIPGSIQPHGALLTADGHSGEVLQ
MSLNAATFLGQEPTVLRGQTLAALLPEQWPALQAALPPGCPDALQYRATL
DWPAAGHLSLTVHRVGELLILEFEPTEPHALRNAMFALESAPNLRALAEV
ATQTVRELTGFDRVMLYKFAPDATGEVIAEARREGLHAFLGHRFPASDIP
AQARALYTRHLLRLTADTRAAAVPLDPVLNPQTNAPTPLGGAVLRATSPM
HMQYLRNMGVGSSLSVSVVVGGQLWGLIACHHQTPYVLPPDLRTTLEYLG
RLLSLQVQVKEALEH
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 chain6t3l Chain B Residue 401 [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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PDB6t3l The primary structural photoresponse of phytochrome proteins captured by a femtosecond X-ray laser.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		C24 F203 D207 I208 P209 Y216 R254 S257 M259 H260 Y263 S272 S274 H290
Binding residue
(residue number reindexed from 1)		C21 F194 D198 I199 P200 Y207 R245 S248 M250 H251 Y254 S263 S265 H281
Annotation score4
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:6t3l, PDBe:6t3l, PDBj:6t3l
PDBsum6t3l
PubMed32228856
UniProtQ9RZA4|BPHY_DEIRA Bacteriophytochrome (Gene Name=bphP)

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