Structure of PDB 4o01 Chain C Binding Site BS01

Receptor Information
>4o01 Chain C (length=483) 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]
LPFFPPLYLGGPEITTENCEREPIHIPGSIQPHGALLTADGHSGEVLQMS
LNAATFLGQEPTVLRGQTLAALLPEQWPALQAALPPGCPDALQYRATLDW
AGHLSLTVHRVGELLILEFEPTEGPHALRNAMFALESAPNLRALAEVATQ
TVRELTGFDRVMLYKFAPDATGEVIAEARREGLHAFLGHRFPASDIPAQA
RALYTRHLLRLTADTRAAAVPLDPVLNPQTNAPTPLGGAVLRATSPMHMQ
YLRNMGVGSSLSVSVVVGGQLWGLIACHHQTPYVLPPDLRTTLEYLGRLL
SLQVQVKEAADVAAFRQSLREHHARVALAAAHSLSPHDTLSDPALDLLGL
MRAGGLILRFEGRWQTLGEVPPAPAVDALLAWLETQPGALVQTDALGQLW
PAGADLAPSAAGLLAISVGEGWSECLVWLRPELRLEVADLGPRHSFDTYL
EEKRGYAEPWHPGEIEEAQDLRDTLTGALEHHH
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 chain4o01 Chain C Residue 600 [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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PDB4o01 Signal amplification and transduction in phytochrome photosensors
Resolution3.24 Å
Binding residue
(original residue number in PDB)		C24 M174 F203 D207 I208 P209 Y216 R254 T256 S257 H260 Y263 S272 S274 H290
Binding residue
(residue number reindexed from 1)		C19 M162 F191 D195 I196 P197 Y204 R242 T244 S245 H248 Y251 S260 S262 H278
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:4o01, PDBe:4o01, PDBj:4o01
PDBsum4o01
PubMed24776794
UniProtQ9RZA4|BPHY_DEIRA Bacteriophytochrome (Gene Name=bphP)

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