Structure of PDB 5ign Chain B Binding Site BS01

Receptor Information

>5ign Chain B (length=113) Species: 9606 (Homo sapiens)

STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMK
DKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMM
SKERLLALKRSMS

Ligand information

• Ligand ID: 6B2
• InChI: InChI=1S/C26H30ClN3O4S/c1-16(2)15-35(33,34)28-22-11-12-24(31)30(26(22)18-5-7-19(27)8-6-18)20-9-10-21-17(3)13-25(32)29(4)23(21)14-20/h5-10,13-14,16,22,26,28H,11-12,15H2,1-4H3/t22-,26+/m0/s1
• InChIKey: LVDRREOUMKACNJ-BKMJKUGQSA-N
• SMILES:
  CACTVS 3.385: CC(C)C[S](=O)(=O)N[C@H]1CCC(=O)N([C@@H]1c2ccc(Cl)cc2)c3ccc4C(=CC(=O)N(C)c4c3)C
  CACTVS 3.385: CC(C)C[S](=O)(=O)N[CH]1CCC(=O)N([CH]1c2ccc(Cl)cc2)c3ccc4C(=CC(=O)N(C)c4c3)C
  OpenEye OEToolkits 2.0.4: CC1=CC(=O)N(c2c1ccc(c2)N3C(C(CCC3=O)NS(=O)(=O)CC(C)C)c4ccc(cc4)Cl)C
  OpenEye OEToolkits 2.0.4: CC1=CC(=O)N(c2c1ccc(c2)N3[C@@H]([C@H](CCC3=O)NS(=O)(=O)CC(C)C)c4ccc(cc4)Cl)C
  ACDLabs 12.01: CC1=CC(=O)N(C)c2c1ccc(c2)N3C(=O)CCC(C3c4ccc(Cl)cc4)NS(=O)(=O)CC(C)C
• Formula: C26 H30 Cl N3 O4 S
• Name: N-[(2R,3S)-2-(4-chlorophenyl)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxopiperidin-3-yl]-2-methylpropane-1-sulfonamide
• ChEMBL: CHEMBL3753082
• ZINC: ZINC000514251193
• PDB chain: 5ign Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ign Crystal structure of BRD9 bromodomain in complex with LP99 chemical probe
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): H42 G43 F44 F45 T50 I53 N100 Y106
• Binding residue (residue number reindexed from 1): H21 G22 F23 F24 T29 I32 N79 Y85
• Annotation score: 1
• Binding affinity: BindingDB: Kd=99nM,IC50=6200nM

External links

• PDB: RCSB:5ign, PDBe:5ign, PDBj:5ign
• PDBsum: 5ign
• UniProt: Q9H8M2|BRD9_HUMAN Bromodomain-containing protein 9 (Gene Name=BRD9)