Structure of PDB 7jri Chain A Binding Site BS01

Receptor Information
>7jri Chain A (length=482) Species: 41 (Stigmatella aurantiaca) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLSQCDREPIHLLGGIQSHGVLLAFRGPDRLLEVVSANAQALLGRPPETL
LGQPVGRVLPAEVLAQWEPLVARGSVRVVLPAGAYRALLHESDGLTVLEL
EPAELQPGMEETALEVVRRLVSPLAGVKGTQALLQTAADTVRALTGFDRV
MVYRFDADWHGEVLAESKRGGMDGFLGMHFPATDIPVQARALYTRNPLRL
IADARARPVPLLPPVVPALGRPLDLSNSALRSVSPVHLEYLRNMGVGASF
SLSLLKEGVLWGLIACHHLEPLHISHERRRACEVLTQLLALQLSAEERAA
EASEDAHRAALLGQLATAMGEGGTLEEVLEKESERVLALTGAAGVALLLG
EEPLLVGCTPAQDEVEALVAWLATQPFQTSFHTDRLGTVYPPLAARADVA
AGILAVRLAPAAARFAIWFRPEVARTISWAGNPRKPAEPEPGHQRLHPRG
SFQAWEETVRDTSLPWKRADLGAAEGFRGALV
Ligand information
Ligand ID3Q8
InChIInChI=1S/C33H40N4O6/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/h7,19,34-35H,8-15H2,1-6H3,(H,38,39)(H,40,41)/b20-7+/t19-/m0/s1
InChIKeyYHFJLIYOVARRSS-AYZAYIPBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC1=C(C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)[CH](C)C4=CC)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
OpenEye OEToolkits 1.9.2CCC1=C(C(=NC1=O)Cc2c(c(c([nH]2)Cc3c(c(c([nH]3)CC4=NC(=O)C(C4=CC)C)C)CCC(=O)O)CCC(=O)O)C)C
OpenEye OEToolkits 1.9.2CCC1=C(C(=NC1=O)Cc2c(c(c([nH]2)Cc3c(c(c([nH]3)CC\4=NC(=O)[C@H](/C4=C\C)C)C)CCC(=O)O)CCC(=O)O)C)C
CACTVS 3.385CCC1=C(C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC/4=NC(=O)[C@@H](C)C/4=C/C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
FormulaC33 H40 N4 O6
Name
ChEMBL
DrugBank
ZINCZINC000263621268
PDB chain7jri Chain A Residue 500 [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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PDB7jri High-resolution crystal structures of transient intermediates in the phytochrome photocycle.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		C13 I18 F188 D192 I193 P194 Q196 Y201 R207 V241 H245 Y248 H275
Binding residue
(residue number reindexed from 1)		C5 I10 F180 D184 I185 P186 Q188 Y193 R199 V233 H237 Y240 H267
Annotation score1
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:7jri, PDBe:7jri, PDBj:7jri
PDBsum7jri
PubMed33756101
UniProtQ09E27

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