Structure of PDB 5c7a Chain A Binding Site BS02

Receptor Information

>5c7a Chain A (length=106) Species: 9606 (Homo sapiens)

NFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKV
KCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSL
EECLVR

Ligand information

• Ligand ID: 4YE
• InChI: InChI=1S/C15H21N3O/c1-12-10-17(9-7-16-12)11-15(19)18-8-6-13-4-2-3-5-14(13)18/h2-5,12,16H,6-11H2,1H3/p+1/t12-/m1/s1
• InChIKey: ZKEAJFPUDNSYIF-GFCCVEGCSA-O
• SMILES:
  CACTVS 3.385: C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCc3ccccc23
  ACDLabs 12.01: CC1[NH2+]CCN(C1)CC(=O)N2c3c(CC2)cccc3
  OpenEye OEToolkits 1.9.2: C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCc3c2cccc3
  CACTVS 3.385: C[CH]1CN(CC[NH2+]1)CC(=O)N2CCc3ccccc23
  OpenEye OEToolkits 1.9.2: CC1CN(CC[NH2+]1)CC(=O)N2CCc3c2cccc3
• Formula: C15 H22 N3 O
• Name: (2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
• PDB chain: 5c7a Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5c7a Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
• Resolution: 2.36 Å
• Binding residue (original residue number in PDB): G306 T308 D309 W310 E314 Q319 W323 Y324
• Binding residue (residue number reindexed from 1): G58 T60 D61 W62 E66 Q71 W75 Y76
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=3.31,IC50=495uM

Enzymatic activity

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

External links

• PDB: RCSB:5c7a, PDBe:5c7a, PDBj:5c7a
• PDBsum: 5c7a
• PubMed: 26218264
• UniProt: P98170|XIAP_HUMAN E3 ubiquitin-protein ligase XIAP (Gene Name=XIAP)