Structure of PDB 8swj Chain C Binding Site BS02

Receptor Information

>8swj Chain C (length=125) Species: 9606 (Homo sapiens)

GGNSFVGLRVVAKWSSNGYFYSGKITRDVGAGKYKLLFDDGYECDVLGKD
ILLCDPIPLDTEVTALSEDEYFSAGVVKGHRKESGELYYSIEKEGQRKWY
KRMAVILSLEQGNRLREQYGLGPYE

Ligand information

• Ligand ID: WWQ
• InChI: InChI=1S/C30H34N6O3/c1-34-14-16-35(17-15-34)26-11-12-32-27(19-26)30(39)36-13-3-5-24(20-36)29(38)33-25-6-2-4-23(18-25)21-7-9-22(10-8-21)28(31)37/h2,4,6-12,18-19,24H,3,5,13-17,20H2,1H3,(H2,31,37)(H,33,38)/t24-/m0/s1
• InChIKey: KDJWESNUVQMZGH-DEOSSOPVSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[C@@H](C3)C(=O)Nc4cccc(c4)c5ccc(cc5)C(=O)N
  OpenEye OEToolkits 2.0.7: CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCCC(C3)C(=O)Nc4cccc(c4)c5ccc(cc5)C(=O)N
  ACDLabs 12.01: CN1CCN(CC1)c1cc(ncc1)C(=O)N1CCCC(C1)C(=O)Nc1cc(ccc1)c1ccc(cc1)C(N)=O
  CACTVS 3.385: CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[CH](C3)C(=O)Nc4cccc(c4)c5ccc(cc5)C(N)=O
  CACTVS 3.385: CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[C@@H](C3)C(=O)Nc4cccc(c4)c5ccc(cc5)C(N)=O
• Formula: C30 H34 N6 O3
• Name: (3S)-N-(4'-carbamoyl[1,1'-biphenyl]-3-yl)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]piperidine-3-carboxamide
• PDB chain: 8swj Chain C Residue 1701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8swj Co-crystal structure of 53BP1 tandem Tudor domains in complex with UNC8531
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): W1495 N1498 Y1502 S1503 F1519 D1521 Y1523 L1547 M1584
• Binding residue (residue number reindexed from 1): W14 N17 Y21 S22 F38 D40 Y42 L66 M103
• Annotation score: 1

External links

• PDB: RCSB:8swj, PDBe:8swj, PDBj:8swj
• PDBsum: 8swj
• UniProt: Q12888|TP53B_HUMAN TP53-binding protein 1 (Gene Name=TP53BP1)