Structure of PDB 8u27 Chain A Binding Site BS01

Receptor Information

>8u27 Chain A (length=177) Species: 9606 (Homo sapiens)

MAHAGRTGYDNREIVMKYIHYKLSQRGYEWDAGDDVEENRTEAPEGTESE
VVHLTLRQAGDDFSRRYRRDFAEMSSQLHLTPFTARGRFATVVEELFRDG
VNWGRIVAFFEFGGVMCVESVNREMSPLVDNIALWMTEYLNRHLHTWIQD
NGGWDAFVELYGPSMRPLFDFSWLSLK

Ligand information

• Ligand ID: ULL
• InChI: InChI=1S/C26H24BrN3O3/c1-17(2)33-26(32)28-22-14-10-18(11-15-22)23-16-24(19-6-4-3-5-7-19)30(29-23)25(31)20-8-12-21(27)13-9-20/h3-15,17,24H,16H2,1-2H3,(H,28,32)/t24-/m0/s1
• InChIKey: RWCWONWFSWXBCW-DEOSSOPVSA-N
• SMILES:
  CACTVS 3.385: CC(C)OC(=O)Nc1ccc(cc1)C2=NN([CH](C2)c3ccccc3)C(=O)c4ccc(Br)cc4
  OpenEye OEToolkits 2.0.7: CC(C)OC(=O)Nc1ccc(cc1)C2=NN(C(C2)c3ccccc3)C(=O)c4ccc(cc4)Br
  CACTVS 3.385: CC(C)OC(=O)Nc1ccc(cc1)C2=NN([C@@H](C2)c3ccccc3)C(=O)c4ccc(Br)cc4
  ACDLabs 12.01: O=C(c1ccc(Br)cc1)N1N=C(CC1c1ccccc1)c1ccc(NC(=O)OC(C)C)cc1
  OpenEye OEToolkits 2.0.7: CC(C)OC(=O)Nc1ccc(cc1)C2=NN([C@@H](C2)c3ccccc3)C(=O)c4ccc(cc4)Br
• Formula: C26 H24 Br N3 O3
• Name: propan-2-yl {4-[(5S)-1-(4-bromobenzoyl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]phenyl}carbamate
• PDB chain: 8u27 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8u27 Structural insights for selective disruption of Beclin 1 binding to Bcl-2
• Resolution: N/A
• Binding residue (original residue number in PDB): F71 M74 L78 L80 A85 R88 V92 A108 F112 M116 W173 L174 L176
• Binding residue (residue number reindexed from 1): F71 M74 L78 L80 A85 R88 V92 A108 F112 M116 W173 L174 L176
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0042981 regulation of apoptotic process
• GO:0043066 negative regulation of apoptotic process

External links

• PDB: RCSB:8u27, PDBe:8u27, PDBj:8u27
• PDBsum: 8u27
• PubMed: 37875561
• UniProt: P10415|BCL2_HUMAN Apoptosis regulator Bcl-2 (Gene Name=BCL2);
  Q07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)