Structure of PDB 4z6i Chain B Binding Site BS01

Receptor Information

>4z6i Chain B (length=113) Species: 9606 (Homo sapiens)

STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMK
DKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMM
SKERLLALKRSMS

Ligand information

• Ligand ID: 4L3
• InChI: InChI=1S/C27H31N3O4/c1-17-15-24(32)29(5)22-16-19(11-12-20(17)22)30-23(31)14-13-21(28-26(33)34-27(2,3)4)25(30)18-9-7-6-8-10-18/h6-12,15-16,21,25H,13-14H2,1-5H3,(H,28,33)/t21-,25+/m0/s1
• InChIKey: SMDVXOGKDHVOGV-SQJMNOBHSA-N
• SMILES:
  CACTVS 3.385: CN1C(=O)C=C(C)c2ccc(cc12)N3[CH]([CH](CCC3=O)NC(=O)OC(C)(C)C)c4ccccc4
  OpenEye OEToolkits 1.9.2: CC1=CC(=O)N(c2c1ccc(c2)N3C(C(CCC3=O)NC(=O)OC(C)(C)C)c4ccccc4)C
  OpenEye OEToolkits 1.9.2: CC1=CC(=O)N(c2c1ccc(c2)N3[C@@H]([C@H](CCC3=O)NC(=O)OC(C)(C)C)c4ccccc4)C
  ACDLabs 12.01: CC1=CC(=O)N(C)c2c1ccc(c2)N3C(=O)CCC(C3c4ccccc4)NC(=O)OC(C)(C)C
  CACTVS 3.385: CN1C(=O)C=C(C)c2ccc(cc12)N3[C@@H]([C@H](CCC3=O)NC(=O)OC(C)(C)C)c4ccccc4
• Formula: C27 H31 N3 O4
• Name: tert-butyl [(2R,3S)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate
• ChEMBL: CHEMBL3785162
• ZINC: ZINC000230499285
• PDB chain: 4z6i Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4z6i LP99: Discovery and Synthesis of the First Selective BRD7/9 Bromodomain Inhibitor.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): G43 F44 F45 F47 P48 V49 I53 N100 Y106
• Binding residue (residue number reindexed from 1): G22 F23 F24 F26 P27 V28 I32 N79 Y85
• Annotation score: 1
• Binding affinity: BindingDB: Kd=493nM

External links

• PDB: RCSB:4z6i, PDBe:4z6i, PDBj:4z6i
• PDBsum: 4z6i
• PubMed: 25864491
• UniProt: Q9H8M2|BRD9_HUMAN Bromodomain-containing protein 9 (Gene Name=BRD9)