Structure of PDB 4q0j Chain A Binding Site BS01

Receptor Information
>4q0j Chain A (length=495) 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]
SMSRDPLPFFPPLYLGGPEITTENCEREPIHIPGSIQPHGALLTADGHSG
EVLQMSLNAATFLGQEPTVLRGQTLAALLPEQWPALQAALPPGCPDALQY
RATLDWPGHLSLTVHRVGELLILEFEPTETGPHALRNAMFALESAPNLRA
LAEVATQTVRELTGFDRVMLYKFAPDATGEVIAEARREGLHAFLGHRFPA
SDIPAQARALYTRHLLRLTADTRAAAVPLDPVLNPQTNAPTPLGGAVLRA
TSPMHMQYLRNMGVGSSLSVSVVVGGQLWGLIACHHQTPYVLPPDLRTTL
EYLGRLLSLQVQVKEAADVAAFRQSLREHHARVALAAAHSLSPHDTLSDP
ALDLLGLMRAGGLILRFEGRWQTLGEVPPAPAVDALLAWLETQPGALVQT
DALGQLWPAGADLAPSAAGLLAISVGWSECLVWLRPELRLEVAWGGATPD
QAKDDLGPRHSFDTYLEEKRGYAEPWHPGEIEEAQDLRDTLTGAL
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 chain4q0j Chain A Residue 900 [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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PDB4q0j Crystallographic and Electron Microscopic Analyses of a Bacterial Phytochrome Reveal Local and Global Rearrangements during Photoconversion.
Resolution2.747 Å
Binding residue
(original residue number in PDB)		C24 M174 Y176 F203 S206 D207 I208 P209 Y216 R254 S257 M259 H260 Y263 S272 S274 H290
Binding residue
(residue number reindexed from 1)		C25 M169 Y171 F198 S201 D202 I203 P204 Y211 R249 S252 M254 H255 Y258 S267 S269 H285
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:4q0j, PDBe:4q0j, PDBj:4q0j
PDBsum4q0j
PubMed25006244
UniProtQ9RZA4|BPHY_DEIRA Bacteriophytochrome (Gene Name=bphP)

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