Structure of PDB 6veo Chain A Binding Site BS01

Receptor Information

>6veo Chain A (length=136) Species: 9606 (Homo sapiens)

GPLEDQEENTLRELRLFLRDVTKRLATDKRFNIFSKPVDIEEVSDYLEVI
KEPMDLSTVITKIDKHNYLTAKDFLKDIDLICSNALEYNPDKDPGDKIIR
HRACTLKDTAHAIIAAELDPEFNKLCEEIKEARIKR

Ligand information

• Ligand ID: YD4
• InChI: InChI=1S/C26H33N5O4S/c1-16-9-19(12-28-11-16)21-13-29-25(24-20(21)10-17(2)26(32)31-24)30-22-3-6-27-14-23(22)35-15-18-4-7-36(33,34)8-5-18/h9-13,18,22-23,27H,3-8,14-15H2,1-2H3,(H,29,30)(H,31,32)/t22-,23-/m1/s1
• InChIKey: ZIRMKCLZUOCUSC-DHIUTWEWSA-N
• SMILES:
  CACTVS 3.385: Cc1cncc(c1)c2cnc(N[CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)c5NC(=O)C(=Cc25)C
  OpenEye OEToolkits 2.0.6: Cc1cc(cnc1)c2cnc(c3c2C=C(C(=O)N3)C)NC4CCNCC4OCC5CCS(=O)(=O)CC5
  OpenEye OEToolkits 2.0.6: Cc1cc(cnc1)c2cnc(c3c2C=C(C(=O)N3)C)N[C@@H]4CCNC[C@H]4OCC5CCS(=O)(=O)CC5
  ACDLabs 12.01: O=C1Nc3c(C=C1C)c(c2cc(cnc2)C)cnc3NC5C(OCC4CCS(=O)(=O)CC4)CNCC5
  CACTVS 3.385: Cc1cncc(c1)c2cnc(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O)(=O)CC4)c5NC(=O)C(=Cc25)C
• Formula: C26 H33 N5 O4 S
• Name: 4-({[(3R,4R)-4-{[3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl]amino}piperidin-3-yl]oxy}methyl)-1lambda~6~-thiane-1,1-dione
• ChEMBL: CHEMBL3590383
• ZINC: ZINC000473096543
• PDB chain: 6veo Chain A Residue 1103

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6veo Structural Insights into the Recognition of Mono- and Diacetylated Histones by the ATAD2B Bromodomain.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): I982 V987 E991 V992 N1038 D1042 G1044 D1045 I1048 R1051
• Binding residue (residue number reindexed from 1): I33 V38 E42 V43 N89 D93 G95 D96 I99 R102
• Annotation score: 1

External links

• PDB: RCSB:6veo, PDBe:6veo, PDBj:6veo
• PDBsum: 6veo
• PubMed: 33084328
• UniProt: Q9ULI0|ATD2B_HUMAN ATPase family AAA domain-containing protein 2B (Gene Name=ATAD2B)