Structure of PDB 8u65 Chain A Binding Site BS01
Receptor Information
>8u65 Chain A (length=482) Species:
223283
(Pseudomonas syringae pv. tomato str. DC3000) [
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SQLDKDAFEVLLANCADEPIQFPGAIQPHGLLFTLKEPELTILQVSANVQ
SVLGKVPDQLAGQTLDCVLGAGWAEVIRSTSANDSLVDVPRLLMSVEGVE
FEALLHRSQEALVLELEIQDKNMGRMLRQLHAAADLQTLYEVSVREIQRM
TGYDRVLIYRFEEEGHGQVIAEASAPAMELFNGLFFPASDIPEQARELYR
RNWLRIIPDANYTPVPLVPQLRPDTQQQLDLSFSTLRSVSPIHCQYMKNM
GVLSSMSVSLIQGGKLWGLISCGHRTPLYVSHELRSACQAIGQVLSLQIS
AMEALEVSRQRETKIQTLQQLHQMMATSDVFDGLAQQPQLLMDLVGATGV
AIIEDRQTHCYGNCPEPSDIRALHTWMMAGGEPVYASHHLSSVYPPGEAY
QTLASGVLAMSLPKPVDNGVIWFRPEVKQSVQWSLRLQPRTSFEIWKVEM
TGIATKWSHGDVFAANDLRRSALENDLARQVS
Ligand information
Ligand ID
LBV
InChI
InChI=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
InChIKey
DKMLMZVDTGOEGU-ISEYCTJISA-O
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.2
CC=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 1.7.2
C/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 3.370
CC=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 3.370
C/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
Formula
C33 H37 N4 O6
Name
3-[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 chain
8u65 Chain A Residue 900 [
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Receptor-Ligand Complex Structure
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PDB
8u65
Signaling by a bacterial phytochrome histidine kinase involves a conformational cascade reorganizing the dimeric photoreceptor.
Resolution
3.01 Å
Binding residue
(original residue number in PDB)
C16 Y172 F194 L197 F199 S202 D203 I204 P205 Y212 V252 I255 H256 Y259 M263
Binding residue
(residue number reindexed from 1)
C15 Y159 F181 L184 F186 S189 D190 I191 P192 Y199 V239 I242 H243 Y246 M250
Annotation score
4
External links
PDB
RCSB:8u65
,
PDBe:8u65
,
PDBj:8u65
PDBsum
8u65
PubMed
39127720
UniProt
Q885D3
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