Structure of PDB 4mtz Chain A Binding Site BS02

Receptor Information

>4mtz Chain A (length=78) Species: 9606 (Homo sapiens)

EEFVEEFNRLKTFANFPSGSPVSASTLARAGFLYTGEGDTVRCFSCHAAV
DRWQYGDSAVGRHRKVSPNCRFINGFYL

Ligand information

• Ligand ID: 0BU
• InChI: InChI=1S/C35H26N4O21S6/c40-33(38-25-7-9-27(63(49,50)51)23-13-21(61(43,44)45)15-29(31(23)25)65(55,56)57)17-3-1-5-19(11-17)36-35(42)37-20-6-2-4-18(12-20)34(41)39-26-8-10-28(64(52,53)54)24-14-22(62(46,47)48)16-30(32(24)26)66(58,59)60/h1-16H,(H,38,40)(H,39,41)(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
• InChIKey: JMONOAYAUIIKMS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.370: O[S](=O)(=O)c1cc2c(ccc(NC(=O)c3cccc(NC(=O)Nc4cccc(c4)C(=O)Nc5ccc(c6cc(cc(c56)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O)c3)c2c(c1)[S](O)(=O)=O)[S](O)(=O)=O
  OpenEye OEToolkits 1.7.6: c1cc(cc(c1)NC(=O)Nc2cccc(c2)C(=O)Nc3ccc(c4c3c(cc(c4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C(=O)Nc5ccc(c6c5c(cc(c6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
  ACDLabs 12.01: O=S(=O)(O)c1c2c(cc(c1)S(=O)(=O)O)c(ccc2NC(=O)c3cc(ccc3)NC(=O)Nc4cccc(c4)C(=O)Nc5ccc(c6c5c(cc(c6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
• Formula: C35 H26 N4 O21 S6
• Name: 8-({3-[({3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)amino]benzoyl}amino)naphthalene-1,3,5-trisulfonic acid;
  NF023
• ChEMBL: CHEMBL1206126
• PDB chain: 4mtz Chain C Residue 3102

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4mtz Protein-protein interactions in nfkb pathway: novel tools to promote apoptosis in cancer therapy
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): R62 C66 H67 S87 P88 N89
• Binding residue (residue number reindexed from 1): R42 C46 H47 S67 P68 N69
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.3.2.27: RING-type E3 ubiquitin transferase.

External links

• PDB: RCSB:4mtz, PDBe:4mtz, PDBj:4mtz
• PDBsum: 4mtz
• UniProt: P98170|XIAP_HUMAN E3 ubiquitin-protein ligase XIAP (Gene Name=XIAP)