Structure of PDB 8avv Chain A Binding Site BS01

Receptor Information
>8avv Chain A (length=504) 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]
PFFPPLYLGGPEITTENCEREPIHIPGSIQPHGALLTADGHSGEVLQMSL
NAATFLGQEPTVLRGQTLAALLPEQWPALQAALPPGCPDALQYRATLDWP
GHLSLTVHRVGELLILEFEPTEHALRNAMFALESAPNLRALAEVATQTVR
ELTGFDRVMLYKFAPDATGEVIAEARREGLHAFLGHRFPASDIPAQARAL
YTRHLLRLTADTRAAAVPLDPVLNPQTNAPTPLGGAVLRATSPMHMQYLR
NMGVGSSLSVSVVVGGQLWGLIACHHQTPYVLPPDLRTTLEYLGRLLSLQ
VQVKEAADVAAFRQSLREHHARVALAAAHSLSPHDTLSDPALDLLGLMRA
GGLILRFEGRWQTLGEVPPAPAVDALLAWLETQPGALVQTDALGQLWPAG
ADLAPSAAGLLAISVGEGWSECLVWLRPELRLEVAWGGATPDQAKDDLGP
RHSFDTYLEEKRGYAEPWHPGEIEEAQDLRDTLTGALGERLSVIRDLNRA
LTQS
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 chain8avv Chain A Residue 1000 [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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PDB8avv Structural mechanism of signal transduction in a phytochrome histidine kinase.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		F203 D207 I208 Y216 R254 S257 H260 Y263 H290
Binding residue
(residue number reindexed from 1)		F188 D192 I193 Y201 R239 S242 H245 Y248 H275
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
Gene Ontology
Molecular Function
GO:0000155 phosphorelay sensor kinase activity
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:0016772 transferase activity, transferring phosphorus-containing groups
GO:0030295 protein kinase activator activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0000160 phosphorelay signal transduction system
GO:0006355 regulation of DNA-templated transcription
GO:0007165 signal transduction
GO:0007234 osmosensory signaling via phosphorelay pathway
GO:0009584 detection of visible light
GO:0016310 phosphorylation
GO:0018106 peptidyl-histidine phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8avv, PDBe:8avv, PDBj:8avv
PDBsum8avv
PubMed36509762
UniProtQ9RZA4|BPHY_DEIRA Bacteriophytochrome (Gene Name=bphP);
Q9RZA5

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