Structure of PDB 6r27 Chain A Binding Site BS01

Receptor Information

>6r27 Chain A (length=472) Species: 176299 (Agrobacterium fabrum str. C58)

DSCGAEPIHIPGAIQEHGALLVLSAREFSVVQASDNLANYIGVDLPIGAV
ATEANLPFISVLSAWYSGEESNFRYAWAEKKLDVSAHRSGTLVILEVEKA
GVGESAEKLMGELTSLAKYLNSAPSLEDALFRTAQLVSSISGHDRTLIYD
FGLDWSGHVVAEAGSGALPSYLGLRFPAGDIPPQARQLYTINRLRMIPDV
DYKPVPIRPEVNAETGAVLDMSFSQLRSVSPVHLEYMRNMGTAASMSVSI
VVNGALWGLIACHHATPHSVSLAVREACDFAAQLLSMRIAMEQSSQDASR
RVELGHIQARLLKGMAAAEKWVDGLLGGEGEREDLLKQVGADGAALVLGD
DYELVGNTPSREQVEELILWLGEREIADVFATDNLAGNYPTAAAYASVAS
GIIAMRVSELHGSWLIWFRPEVIKTVRWGGDPHPRKSFEIWKEQLRNTSF
PWSEPELAAARELRGAIIGIVL

Ligand information

• Ligand ID: JQ2
• InChI: InChI=1S/C34H38N4O6/c1-6-20-19(5)33(43)37-26(20)14-25-17(3)22(8-10-31(39)40)27(35-25)15-28-23(9-11-32(41)42)24-12-13-38-30(16-29(24)36-28)18(4)21(7-2)34(38)44/h14-16,35H,6-13H2,1-5H3,(H,37,43)(H,39,40)(H,41,42)/b26-14-,28-15-
• InChIKey: ZPENGPJFMYEJSJ-DPTABBBISA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCC1=C(C2=CC3=N/C(=C\c4c(c(c([nH]4)/C=C\5/C(=C(C(=O)N5)C)CC)C)CCC(=O)O)/C(=C3CCN2C1=O)CCC(=O)O)C
  CACTVS 3.385: CCC1=C(C)C2=CC3=NC(=C\c4[nH]c(\C=C5/NC(=O)C(=C5CC)C)c(C)c4CCC(O)=O)/C(=C3CCN2C1=O)CCC(O)=O
  CACTVS 3.385: CCC1=C(C)C2=CC3=NC(=Cc4[nH]c(C=C5NC(=O)C(=C5CC)C)c(C)c4CCC(O)=O)C(=C3CCN2C1=O)CCC(O)=O
  OpenEye OEToolkits 2.0.7: CCC1=C(C2=CC3=NC(=Cc4c(c(c([nH]4)C=C5C(=C(C(=O)N5)C)CC)C)CCC(=O)O)C(=C3CCN2C1=O)CCC(=O)O)C
• Formula: C34 H38 N4 O6
• Name: 3-[2-[(~{Z})-[12-ethyl-6-(3-hydroxy-3-oxopropyl)-13-methyl-11-oxidanylidene-4,10-diazatricyclo[8.3.0.0^{3,7}]trideca-1,3,6,12-tetraen-5-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
• PDB chain: 6r27 Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6r27 Crystallization and preliminary X-ray crystallographic analysis of the N-terminal photosensory module of phytochrome Agp1, a biliverdin-binding photoreceptor from Agrobacterium tumefaciens.
• Resolution: 3.4 Å
• Binding residue (original residue number in PDB): C20 I25 Y166 F193 G196 D197 P199 Y206 R212 R244 S247 V249 H250 Y253 S262 S264 H280
• Binding residue (residue number reindexed from 1): C3 I8 Y149 F176 G179 D180 P182 Y189 R195 R227 S230 V232 H233 Y236 S245 S247 H263
• Annotation score: 1

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

External links

• PDB: RCSB:6r27, PDBe:6r27, PDBj:6r27
• PDBsum: 6r27
• UniProt: Q7CY45