Structure of PDB 6k05 Chain A Binding Site BS01

Receptor Information

>6k05 Chain A (length=108) Species: 9606 (Homo sapiens)

TNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGT
IKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQ
KVASMPQE

Ligand information

• Ligand ID: CQF
• InChI: InChI=1S/C22H21ClN6/c1-14-26-27-22-10-8-20(25-18-6-4-17(23)5-7-18)19-11-15(3-9-21(19)29(14)22)16-12-24-28(2)13-16/h3-7,9,11-13,20,25H,8,10H2,1-2H3/t20-/m1/s1
• InChIKey: MDRXOFSNECSECW-HXUWFJFHSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1nnc2n1-c3ccc(cc3C(CC2)Nc4ccc(cc4)Cl)c5cnn(c5)C
  CACTVS 3.385: Cn1cc(cn1)c2ccc3n4c(C)nnc4CC[C@@H](Nc5ccc(Cl)cc5)c3c2
  CACTVS 3.385: Cn1cc(cn1)c2ccc3n4c(C)nnc4CC[CH](Nc5ccc(Cl)cc5)c3c2
  OpenEye OEToolkits 2.0.7: Cc1nnc2n1-c3ccc(cc3[C@@H](CC2)Nc4ccc(cc4)Cl)c5cnn(c5)C
• Formula: C22 H21 Cl N6
• Name: (6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
• ChEMBL: CHEMBL4528047
• PDB chain: 6k05 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6k05 Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins.
• Resolution: 1.935 Å
• Binding residue (original residue number in PDB): W97 P98 F99 K107 L108 L110 N156
• Binding residue (residue number reindexed from 1): W22 P23 F24 K32 L33 L35 N81
• Annotation score: 1
• Binding affinity: MOAD: Ki=95.5nM
  PDBbind-CN: -logKd/Ki=6.56,Ki=275nM
  BindingDB: Ki=9.1nM,Kd=45nM

External links

• PDB: RCSB:6k05, PDBe:6k05, PDBj:6k05
• PDBsum: 6k05
• PubMed: 31461688
• UniProt: P25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)