Structure of PDB 5n2l Chain B Binding Site BS02

Receptor Information

>5n2l Chain B (length=109) Species: 9606 (Homo sapiens)

LSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMD
LSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDV
FEFRYAKMP

Ligand information

• Ligand ID: 8J2
• InChI: InChI=1S/C24H29N3O4/c1-14(2)31-24(30)26-22-11-15(3)27(17(5)29)23-10-9-19(13-21(22)23)18-7-6-8-20(12-18)25-16(4)28/h6-10,12-15,22H,11H2,1-5H3,(H,25,28)(H,26,30)/t15-,22+/m0/s1
• InChIKey: UIHJJMSWZNYBQU-OYHNWAKOSA-N
• SMILES:
  CACTVS 3.385: CC(C)OC(=O)N[CH]1C[CH](C)N(C(C)=O)c2ccc(cc12)c3cccc(NC(C)=O)c3
  OpenEye OEToolkits 2.0.6: C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3cccc(c3)NC(=O)C)NC(=O)OC(C)C
  CACTVS 3.385: CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)c3cccc(NC(C)=O)c3
  OpenEye OEToolkits 2.0.6: CC1CC(c2cc(ccc2N1C(=O)C)c3cccc(c3)NC(=O)C)NC(=O)OC(C)C
• Formula: C24 H29 N3 O4
• Name: propan-2-yl ~{N}-[(2~{S},4~{R})-6-(3-acetamidophenyl)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate
• PDB chain: 5n2l Chain B Residue 504

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5n2l Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline analogue
• Resolution: 1.89 Å
• Binding residue (original residue number in PDB): W370 P371 F372 N429 H433 V435
• Binding residue (residue number reindexed from 1): W25 P26 F27 N84 H88 V90
• Annotation score: 1

External links

• PDB: RCSB:5n2l, PDBe:5n2l, PDBj:5n2l
• PDBsum: 5n2l
• UniProt: P25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)