Structure of PDB 3f7i Chain A Binding Site BS02

Receptor Information

>3f7i Chain A (length=90) Species: 9606 (Homo sapiens)

GPAFPGMGSEELRLASFYDWPLTAEVPPELLAAAGFFHTGHQDKVRCFFC
YGGLQSWKRGDDPWTEHAKWFPGCQFLLRSKGQEYINNIH

Ligand information

• Ligand ID: G13
• InChI: InChI=1S/C28H38N4O3/c1-17(29-5)25(33)31-24(28(2,3)4)27(35)32-16-15-19-13-14-22(23(19)32)30-26(34)21-12-8-10-18-9-6-7-11-20(18)21/h6-12,17,19,22-24,29H,13-16H2,1-5H3,(H,30,34)(H,31,33)/t17-,19+,22-,23-,24+/m0/s1
• InChIKey: FTXKVJPIFDKIID-YBAXTEPTSA-N
• SMILES:
  CACTVS 3.385: CN[CH](C)C(=O)N[CH](C(=O)N1CC[CH]2CC[CH](NC(=O)c3cccc4ccccc34)[CH]12)C(C)(C)C
  CACTVS 3.385: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc34)[C@@H]12)C(C)(C)C
  OpenEye OEToolkits 1.7.5: CC(C(=O)NC(C(=O)N1CCC2C1C(CC2)NC(=O)c3cccc4c3cccc4)C(C)(C)C)NC
  OpenEye OEToolkits 1.7.5: C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)c3cccc4c3cccc4)C(C)(C)C)NC
• Formula: C28 H38 N4 O3
• Name: N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]naphthalene-1-carboxamide
• ChEMBL: CHEMBL511444
• ZINC: ZINC000040896204
• PDB chain: 3f7i Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3f7i Orally bioavailable antagonists of inhibitor of apoptosis proteins based on an azabicyclooctane scaffold
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): K121 G130 L131 Q132 S133 W134 D138 E143 W147
• Binding residue (residue number reindexed from 1): K44 G53 L54 Q55 S56 W57 D61 E66 W70
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=7.34,Ki=46nM

Enzymatic activity

• Catalytic site (original residue number in PDB): F81
• Catalytic site (residue number reindexed from 1): F4
• Enzyme Commision number: 2.3.2.27: RING-type E3 ubiquitin transferase.

External links

• PDB: RCSB:3f7i, PDBe:3f7i, PDBj:3f7i
• PDBsum: 3f7i
• PubMed: 19228017
• UniProt: Q96CA5|BIRC7_HUMAN Baculoviral IAP repeat-containing protein 7 (Gene Name=BIRC7)