Structure of PDB 6hdo Chain A Binding Site BS01

Receptor Information

>6hdo Chain A (length=130) Species: 9606 (Homo sapiens)

SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQP
MDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRA
CALRDTAYAIIKEELDEDFEQLCEEIQESR

Ligand information

• Ligand ID: FZH
• InChI: InChI=1S/C30H38N4O3S/c1-18-13-21(17-31-16-18)23-6-8-27(29-25(23)14-19(2)30(35)34-29)33-28-15-22-4-7-26(32-22)24(28)5-3-20-9-11-38(36,37)12-10-20/h6,8,13-14,16-17,20,22,24,26,28,32-33H,3-5,7,9-12,15H2,1-2H3,(H,34,35)/t22-,24-,26+,28-/m1/s1
• InChIKey: RYLMNRNKGQACDG-PVRUFOIFSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: Cc1cc(cnc1)c2ccc(c3c2C=C(C(=O)N3)C)N[C@@H]4C[C@H]5CC[C@@H]([C@H]4CCC6CCS(=O)(=O)CC6)N5
  OpenEye OEToolkits 2.0.6: Cc1cc(cnc1)c2ccc(c3c2C=C(C(=O)N3)C)NC4CC5CCC(C4CCC6CCS(=O)(=O)CC6)N5
  CACTVS 3.385: Cc1cncc(c1)c2ccc(N[C@@H]3C[C@H]4CC[C@H](N4)[C@H]3CCC5CC[S](=O)(=O)CC5)c6NC(=O)C(=Cc26)C
  CACTVS 3.385: Cc1cncc(c1)c2ccc(N[CH]3C[CH]4CC[CH](N4)[CH]3CCC5CC[S](=O)(=O)CC5)c6NC(=O)C(=Cc26)C
• Formula: C30 H38 N4 O3 S
• Name: 8-[[(1~{S},2~{R},3~{R},5~{R})-2-[2-[1,1-bis(oxidanylidene)thian-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1~{H}-quinolin-2-one
• ChEMBL: CHEMBL4246741
• PDB chain: 6hdo Chain A Residue 1203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6hdo Aiming to Miss a Moving Target: Bromo and Extra Terminal Domain (BET) Selectivity in Constrained ATAD2 Inhibitors.
• Resolution: 2.61 Å
• Binding residue (original residue number in PDB): V1008 V1013 D1014 E1017 V1018 Y1063 N1064 G1070 D1071 I1074 R1077
• Binding residue (residue number reindexed from 1): V30 V35 D36 E39 V40 Y85 N86 G92 D93 I96 R99
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.60,IC50=0.25uM
  BindingDB: IC50=251nM

Enzymatic activity

• Enzyme Commision number: 3.6.1.-

External links

• PDB: RCSB:6hdo, PDBe:6hdo, PDBj:6hdo
• PDBsum: 6hdo
• PubMed: 30226378
• UniProt: Q6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)