Structure of PDB 2opy Chain A Binding Site BS02

Receptor Information

>2opy Chain A (length=106) Species: 9606 (Homo sapiens)

NFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKV
KCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSL
EECLVR

Ligand information

• Ligand ID: CO9
• InChI: InChI=1S/C22H25N5O5/c1-12(23)20-26-17(11-32-20)21(29)27-8-4-7-18(27)19(28)25-16(22(30)31)9-13-10-24-15-6-3-2-5-14(13)15/h2-3,5-6,10-12,16,18,24H,4,7-9,23H2,1H3,(H,25,28)(H,30,31)/t12-,16-,18-/m0/s1
• InChIKey: FBRCDLGEWAXPMI-IWEFOYFVSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C[C@@H](c1nc(co1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)O)N
  ACDLabs 10.04: O=C(c1nc(oc1)C(N)C)N4C(C(=O)NC(C(=O)O)Cc3c2ccccc2nc3)CCC4
  CACTVS 3.341: C[CH](N)c1occ(n1)C(=O)N2CCC[CH]2C(=O)N[CH](Cc3c[nH]c4ccccc34)C(O)=O
  OpenEye OEToolkits 1.5.0: CC(c1nc(co1)C(=O)N2CCCC2C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)O)N
  CACTVS 3.341: C[C@H](N)c1occ(n1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(O)=O
• Formula: C22 H25 N5 O5
• Name: 1-({2-[(1S)-1-AMINOETHYL]-1,3-OXAZOL-4-YL}CARBONYL)-L-PROLYL-L-TRYPTOPHAN
• ChEMBL: CHEMBL393164
• PDB chain: 2opy Chain A Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2opy Structure-activity based study of the Smac-binding pocket within the BIR3 domain of XIAP.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): L292 G306 L307 T308 E314 Q319 W323
• Binding residue (residue number reindexed from 1): L44 G58 L59 T60 E66 Q71 W75
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=4.52,Kd=30uM

Enzymatic activity

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

External links

• PDB: RCSB:2opy, PDBe:2opy, PDBj:2opy
• PDBsum: 2opy
• PubMed: 17336535
• UniProt: P98170|XIAP_HUMAN E3 ubiquitin-protein ligase XIAP (Gene Name=XIAP)