Structure of PDB 5llx Chain B Binding Site BS01

Receptor Information
>5llx Chain B (length=654) Species: 1036674 (Idiomarina sp. A28L) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDISKLIAACDQEPIHIPNAIQPFGAMLIVEKDTQQIVYASANSAEYFSV
ADNTIHELSDIKQANINSLLPEHLISGLASAIRENEPIWVETDRLSFLGW
RHENYYIIEVERYHVQTSNWFEIQFQRAFQKLRNCKTHNDLINTLTRLIQ
EISGYDRVMIYQFDPEWNGRVIAESVRQLFTSMLNHHFPASDIPAQARAM
YSINPIRIIPDVNAEPQPLHMIHKPQNTEAVNLSSGVLRAVSPLHMQYLR
NFGVSASTSIGIFNEDELWGIVACHHTKPRAIGRRIRRLLVRTVEFAAER
LWLIHSRNVERYMVTVQAAREQLSHSSHEIVIEHAADWCKLFRCDGIGYL
RGEELTTYGETPDQTTINKLVEWLSLFWHSHMLKEDAPGLLPDGSRFAGL
LAIPYLLLFRVAQNEVRTWAGKPEKLSVETSTGTMLGPRKSFEAWQDEVS
GKSQPWRTAQLYAARDIARDLLIVADSMQLNLLNDQLADANENLEKLASF
DDLTGIFNRRRMEDRLESEVKEAQRYKKQFGILLFDLDKFKSVNDTYGHN
IGDQILQNTCAAVSETLRDTDKFGRWGGEEFLIIAPQTGMPELMQLGERV
RAAVEKMQHKDLPAVTISIGVAEFQNDTRWDHMIDRADKAMYRAKENGRN
QVCS
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 chain5llx Chain B Residue 701 [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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PDB5llx Long-range allosteric signaling in red light-regulated diguanylyl cyclases.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		C17 F195 S198 D199 I200 P201 A204 Y208 R214 R246 H252 Y255 S266 H282 L464 P466
Binding residue
(residue number reindexed from 1)		C10 F188 S191 D192 I193 P194 A197 Y201 R207 R239 H245 Y248 S259 H275 L436 P438
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.65: diguanylate cyclase.
Gene Ontology
Molecular Function
GO:0005525 GTP binding
GO:0009881 photoreceptor activity
GO:0046872 metal ion binding
GO:0052621 diguanylate cyclase activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0009584 detection of visible light
GO:0043709 cell adhesion involved in single-species biofilm formation
GO:1902201 negative regulation of bacterial-type flagellum-dependent cell motility
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5llx, PDBe:5llx, PDBj:5llx
PDBsum5llx
PubMed28275738
UniProtF7RW09

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