Structure of PDB 8u4x Chain A Binding Site BS01

Receptor Information
>8u4x Chain A (length=499) Species: 223283 (Pseudomonas syringae pv. tomato str. DC3000) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLANCADEPIQFPGAIQPHGLLFTLKEPELTILQVSANVQSVLGKVPDQL
AGQTLDCVLGAGWAEVIRSTSANDSLVDVPRLLMSVEGVEFEALLHRSQE
ALVLELEIQDKAAQAISYSERTGNMGRMLRQLHAAADLQTLYEVSVREIQ
RMTGYDRVLIYRFEEEGHGQVIAEASAPAMELFNGLFFPASDIPEQAREL
YRRNWLRIIPDANYTPVPLVPQLRPDTQQQLDLSFSTLRSVSPIHCQYMK
NMGVLSSMSVSLIQGGKLWGLISCGHRTPLYVSHELRSACQAIGQVLSLQ
ISAMEALEVSRQRETKIQTLQQLHQMMATSDTDVFDGLAQQPQLLMDLVG
ATGVAIIEDRQTHCYGNCPEPSDIRALHTWMMAGGEPVYASHHLSSVYPP
GEAYQTLASGVLAMSLPKPVDNGVIWFRPEVKQSVQWSGDPNKPLNLDRL
QPRTSFEIWKVEMTGIATKWSHGDVFAANDLRRSALENDLARQVSKEQQ
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 chain8u4x 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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PDB8u4x Signaling by a bacterial phytochrome histidine kinase involves a conformational cascade reorganizing the dimeric photoreceptor.
Resolution2.81 Å
Binding residue
(original residue number in PDB)		C16 F199 S202 D203 I204 P205 Y212 R250 V252 H256 Y259 M263 S268 S270 L456 P469
Binding residue
(residue number reindexed from 1)		C5 F188 S191 D192 I193 P194 Y201 R239 V241 H245 Y248 M252 S257 S259 L445 P452
Annotation score4
External links