Structure of PDB 5twx Chain A Binding Site BS01

Receptor Information

>5twx Chain A (length=114) Species: 9606 (Homo sapiens)

ESTPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTM
KDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKM
MSKQAALLGNEDTA

Ligand information

• Ligand ID: 7P7
• InChI: InChI=1S/C42H46N6O11S2/c1-47-22-28(37-27(40(47)52)21-33(60-37)38(43)45-25-14-18-61(55,56)19-15-25)24-10-12-30(32(20-24)57-2)59-23-35(50)44-16-5-3-4-6-17-58-31-9-7-8-26-36(31)42(54)48(41(26)53)29-11-13-34(49)46-39(29)51/h7-10,12,20-22,25,29H,3-6,11,13-19,23H2,1-2H3,(H2,43,45)(H,44,50)(H,46,49,51)/t29-/m0/s1
• InChIKey: KUQBYZITZXQWFL-LJAQVGFWSA-N
• SMILES:
  ACDLabs 12.01: c57c(C(c1ccc(c(c1)OC)OCC(NCCCCCCOc2c4c(ccc2)C(N(C3CCC(=O)NC3=O)C4=O)=O)=O)=CN(C5=O)C)sc(\C(=N)NC6CCS(=O)(=O)CC6)c7
  OpenEye OEToolkits 2.0.6: CN1C=C(c2c(cc(s2)C(=N)NC3CCS(=O)(=O)CC3)C1=O)c4ccc(c(c4)OC)OCC(=O)NCCCCCCOc5cccc6c5C(=O)N(C6=O)C7CCC(=O)NC7=O
  OpenEye OEToolkits 2.0.6: [H]/N=C(/c1cc2c(s1)C(=CN(C2=O)C)c3ccc(c(c3)OC)OCC(=O)NCCCCCCOc4cccc5c4C(=O)N(C5=O)[C@H]6CCC(=O)NC6=O)\NC7CCS(=O)(=O)CC7
  CACTVS 3.385: COc1cc(ccc1OCC(=O)NCCCCCCOc2cccc3C(=O)N([C@H]4CCC(=O)NC4=O)C(=O)c23)C5=CN(C)C(=O)c6cc(sc56)C(=N)NC7CC[S](=O)(=O)CC7
  CACTVS 3.385: COc1cc(ccc1OCC(=O)NCCCCCCOc2cccc3C(=O)N([CH]4CCC(=O)NC4=O)C(=O)c23)C5=CN(C)C(=O)c6cc(sc56)C(=N)NC7CC[S](=O)(=O)CC7
• Formula: C42 H46 N6 O11 S2
• PDB chain: 5twx Chain A Residue 4000

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5twx Degradation of the BAF Complex Factor BRD9 by Heterobifunctional Ligands.
• Resolution: 2.55 Å
• Binding residue (original residue number in PDB): F160 F161 V165 I169 N216 R217 Y222
• Binding residue (residue number reindexed from 1): F24 F25 V29 I33 N80 R81 Y86
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=7.52,IC50=30nM

External links

• PDB: RCSB:5twx, PDBe:5twx, PDBj:5twx
• PDBsum: 5twx
• PubMed: 28418626
• UniProt: Q9H8M2|BRD9_HUMAN Bromodomain-containing protein 9 (Gene Name=BRD9)