Structure of PDB 4rq9 Chain A Binding Site BS01

Receptor Information
>4rq9 Chain A (length=304) Species: 378806 (Stigmatella aurantiaca DW4/3-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNCDREPIHIPGAIQPHGVLLVLSEPGLVLTHASENAPAVLGNSAEQLLG
APLGHFIEPSVREPLEADLRSARLKQLNPLKVVWRVDGVDRFFDGIAHRH
QGRLILELEPSSHREAVPFLSFFHAVRDGLSRLRDARDLQELCEAVVQEV
RGLTGFDRAIIYRFDAEWNGSVIAEARDARADPYLGLHFPASDIPRQARE
LYQLNWLRIIPTIDYQPARVRALPGHGEPLDLSFSVLRSVSPIHLEYLHN
MGVQASMSISLMKDGKLWGLISCHQVSGTRYVPYEVRTACEFLGEVMSSL
LAAK
Ligand information
Ligand IDBLA
InChIInChI=1S/C33H34N4O6/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/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-
InChIKeyGWZYPXHJIZCRAJ-SRVCBVSDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c([nH]c1\C=C/2\C(=C(C(=O)N2)C=C)C)\C=C/3\C(=C(C(=N3)\C=C/4\C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
OpenEye OEToolkits 1.5.0Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C=C)C)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
CACTVS 3.341Cc1c([nH]c(C=C2N=C(C=C3NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)C=C4NC(=O)C(=C4C)C=C
CACTVS 3.341Cc1c([nH]c(\C=C2/N=C(\C=C3/NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)\C=C4/NC(=O)C(=C4C)C=C
FormulaC33 H34 N4 O6
NameBILIVERDINE IX ALPHA
ChEMBL
DrugBank
ZINCZINC000103534374
PDB chain4rq9 Chain A Residue 401 [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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PDB4rq9 Crystal structure of the chromophore-binding domain of Stigmatella aurantiaca bacteriophytochrome (Thr289His mutant) in the Pr state
Resolution2.5 Å
Binding residue
(original residue number in PDB)		C18 F204 D208 I209 P210 Y217 R253 V255 S256 I258 H259 Y262 M266 S271 S273 H289
Binding residue
(residue number reindexed from 1)		C3 F189 D193 I194 P195 Y202 R238 V240 S241 I243 H244 Y247 M251 S256 S258 H274
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
Gene Ontology
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0009584 detection of visible light

View graph for
Biological Process
External links
PDB RCSB:4rq9, PDBe:4rq9, PDBj:4rq9
PDBsum4rq9
PubMed
UniProtQ097N3

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