Structure of PDB 9euy Chain A Binding Site BS01

Receptor Information
>9euy Chain A (length=492) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTSITPVTLANCEDEPIHVPGAIQPHGALVTLRADGMVLAASENIQALLG
FVASPGSYLTQEQVGPEVLRMLEEGLTGNGPWSNSVETRIGEHLFDVIGH
SYKEVFYLEFEIRTADTLSITSFTLNAQRIIAQVQLHNDTASLLSNVTDE
LRRMTGYDRVMAYRFRHDDSGEVVAESRREDLESYLGQRYPASDIPAQAR
RLYIQNPIRLIADVAYTPMRVFPALNPETNESFDLSYSVLRSVSPIHCEY
LTNMGVRASMSISIVVGGKLWGLFSCHHMSPKLIPYPVRMSFQIFSQVCS
AIVERLEQGRIAELLRVSTERRLALARRARDADDLFGALAHPDDGIAALI
PCDGALVMLGGRTLSIRGDFERQAGNVLQRLQRDPERDIYHTDNWPQPSE
DSPDGGDCCGVLAIRFHRQESGWIFWFRHEEVHRIRWGGKPEKLLTIGPS
GPRLTPRGSFEAWEEVVRGHSTPWSETDLAIAEKLRLDLMEL
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 chain9euy 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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PDB9euy Cryo-EM structures of a bathy phytochrome histidine kinase reveal a unique light-dependent activation mechanism.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		Y163 Q188 Y190 S193 D194 I195 P196 Y203 R209 V243 H247 Y250 M254 S275 L454 P456
Binding residue
(residue number reindexed from 1)		Y163 Q188 Y190 S193 D194 I195 P196 Y203 R209 V243 H247 Y250 M254 S275 L454 P456
Annotation score4
External links
PDB RCSB:9euy, PDBe:9euy, PDBj:9euy
PDBsum9euy
PubMed39216473
UniProtQ9HWR3|BPHY_PSEAE Bacteriophytochrome (Gene Name=bphP)

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