Structure of PDB 7t0s Chain B Binding Site BS02

Receptor Information

>7t0s Chain B (length=122) Species: 9606 (Homo sapiens)

SQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGL
FYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVM
ATAMYLQMEHVVDTCRKFIKAS

Ligand information

• Ligand ID: E2E
• InChI: InChI=1S/C26H23Cl2FN6O4/c1-13-12-39-5-4-35(13)21-8-20(18(28)9-32-21)33-22(36)11-34-10-16(23-19(29)2-3-31-26(23)34)14-6-15(25(30)38)24(37)17(27)7-14/h2-3,6-10,13,37H,4-5,11-12H2,1H3,(H2,30,38)(H,32,33,36)/t13-/m0/s1
• InChIKey: XZZWYZPPFZFZCC-ZDUSSCGKSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC1COCCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3nccc4F)c5cc(c(c(c5)Cl)O)C(=O)N
  CACTVS 3.385: C[C@H]1COCCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4)C(N)=O)c5c(F)ccnc35)c(Cl)cn2
  CACTVS 3.385: C[CH]1COCCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4)C(N)=O)c5c(F)ccnc35)c(Cl)cn2
  ACDLabs 12.01: NC(=O)c1cc(cc(Cl)c1O)c1cn(CC(=O)Nc2cc(ncc2Cl)N2CCOCC2C)c2nccc(F)c21
  OpenEye OEToolkits 2.0.7: C[C@H]1COCCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3nccc4F)c5cc(c(c(c5)Cl)O)C(=O)N
• Formula: C26 H23 Cl2 F N6 O4
• Name: 3-chloro-5-{1-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl}-2-hydroxybenzamide
• PDB chain: 7t0s Chain C Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7t0s Crystal structure of the BCL6 BTB domain in complex with OICR-11864
• Resolution: 1.86 Å
• Binding residue (original residue number in PDB): H14 D17 V18 L25 R28
• Binding residue (residue number reindexed from 1): H8 D11 V12 L19 R22
• Annotation score: 1

External links

• PDB: RCSB:7t0s, PDBe:7t0s, PDBj:7t0s
• PDBsum: 7t0s
• UniProt: P41182|BCL6_HUMAN B-cell lymphoma 6 protein (Gene Name=BCL6)