Structure of PDB 7t0t Chain A Binding Site BS01

Receptor Information

>7t0t Chain A (length=123) Species: 9606 (Homo sapiens)

DSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSG
LFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAV
MATAMYLQMEHVVDTCRKFIKAS

Ligand information

• Ligand ID: E1I
• InChI: InChI=1S/C30H28ClN9O4/c1-17-8-18(9-19(11-32)27(17)42)21-15-40(29-26(21)30(43)38(3)28(36-29)20-12-34-37(2)14-20)16-25(41)35-23-10-24(33-13-22(23)31)39-4-6-44-7-5-39/h8-10,12-15,42H,4-7,16H2,1-3H3,(H,33,35,41)
• InChIKey: DZAOOXDSLZEBAB-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Cn1cc(cn1)C2=Nc3n(CC(=O)Nc4cc(ncc4Cl)N5CCOCC5)cc(c6cc(C)c(O)c(c6)C#N)c3C(=O)N2C
  OpenEye OEToolkits 2.0.7: Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)N(C(=N3)c4cnn(c4)C)C)CC(=O)Nc5cc(ncc5Cl)N6CCOCC6
  ACDLabs 12.01: N#Cc1cc(cc(C)c1O)c1cn(CC(=O)Nc2cc(ncc2Cl)N2CCOCC2)c2N=C(c3cn(C)nc3)N(C)C(=O)c12
• Formula: C30 H28 Cl N9 O4
• Name: N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-[5-(3-cyano-4-hydroxy-5-methylphenyl)-3-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
• PDB chain: 7t0t Chain A Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7t0t Crystal structure of the BCL6 BTB domain in complex with OICR-10562
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): M51 A52 C53 S54 G55 Y58 Q113 M114 E115 H116 V117
• Binding residue (residue number reindexed from 1): M46 A47 C48 S49 G50 Y53 Q108 M109 E110 H111 V112
• Annotation score: 1

External links

• PDB: RCSB:7t0t, PDBe:7t0t, PDBj:7t0t
• PDBsum: 7t0t
• UniProt: P41182|BCL6_HUMAN B-cell lymphoma 6 protein (Gene Name=BCL6)