Structure of PDB 7l99 Chain C Binding Site BS04

Receptor Information

>7l99 Chain C (length=113) Species: 9606 (Homo sapiens)

ASVTEQLRHCSEILKEMLAKKHFSYAWPFYNPVDVNALGLHNYYDVVKNP
MDLGTIKEKMDNQEYKDAYKFAADVRLMFMNCYKYNPPDHEVVTMARMLQ
DVFETHFSKIPIE

Ligand information

• Ligand ID: JEF
• InChI: InChI=1S/C30H63NO10/c1-22(31)13-33-14-23(2)35-16-25(4)37-18-27(6)39-20-29(8)41-21-30(9)40-19-28(7)38-17-26(5)36-15-24(3)34-12-11-32-10/h22-30H,11-21,31H2,1-10H3/t22?,23-,24?,25-,26?,27+,28-,29+,30?/m1/s1
• InChIKey: ICCXIDTYQFYPNV-RUMGZKRTSA-N
• SMILES:
  CACTVS 3.341: COCCOC(C)COC(C)CO[CH](C)CO[CH](C)CO[CH](C)CO[CH](C)CO[CH](C)CO[CH](C)COCC(C)N
  ACDLabs 10.04: O(C(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COCC(N)C)CC(OCCOC)C
  OpenEye OEToolkits 1.5.0: C[C@@H](COC[C@@H](C)OC[C@@H](C)OC[C@H](C)OC[C@H](C)OCC(C)OC[C@@H](C)OC[C@@H](C)OC[C@H](C)OCCOC)N
  CACTVS 3.341: COCCOC(C)COC(C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COCC(C)N
  OpenEye OEToolkits 1.5.0: CC(COCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCCOC)N
• Formula: C30 H63 N O10
• Name: O-(O-(2-AMINOPROPYL)-O'-(2-METHOXYETHYL)POLYPROPYLENE GLYCOL 500);
  JEFFAMINE
• PDB chain: 7l99 Chain D Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7l99 Discovery and characterization of bromodomain 2-specific inhibitors of BRDT.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): M345 K349 P353
• Binding residue (residue number reindexed from 1): M80 K84 P88
• Annotation score: 1

External links

• PDB: RCSB:7l99, PDBe:7l99, PDBj:7l99
• PDBsum: 7l99
• PubMed: 33637650
• UniProt: Q58F21|BRDT_HUMAN Bromodomain testis-specific protein (Gene Name=BRDT)