Structure of PDB 3f7g Chain E Binding Site BS01

Receptor Information

>3f7g Chain E (length=94) Species: 9606 (Homo sapiens)

GPAFPGMGSEELRLASFYDWPLTAEVPPELLAAAGFFHTGHQDKVRCFFC
YGGLQSWKRGDDPWTEHAKWFPSCQFLLRSKGRDFVHSVQETHS

Ligand information

• Ligand ID: 389
• InChI: InChI=1S/C27H36N4O3/c1-18(2)24(30-25(32)19(3)28)27(34)31-16-10-15-23(31)26(33)29-17-22(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-9,11-14,18-19,22-24H,10,15-17,28H2,1-3H3,(H,29,33)(H,30,32)/t19-,23-,24-/m0/s1
• InChIKey: ZJCCVSICICQPSQ-IGKWTDBASA-N
• SMILES:
  OpenEye OEToolkits 1.7.5: C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(c2ccccc2)c3ccccc3)N
  OpenEye OEToolkits 1.7.5: CC(C)C(C(=O)N1CCCC1C(=O)NCC(c2ccccc2)c3ccccc3)NC(=O)C(C)N
  CACTVS 3.385: CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCC(c2ccccc2)c3ccccc3
  CACTVS 3.385: CC(C)[CH](NC(=O)[CH](C)N)C(=O)N1CCC[CH]1C(=O)NCC(c2ccccc2)c3ccccc3
• Formula: C27 H36 N4 O3
• Name: L-alanyl-L-valyl-N-(2,2-diphenylethyl)-L-prolinamide
• ZINC: ZINC000059046947
• PDB chain: 3f7g Chain E Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3f7g Orally bioavailable antagonists of inhibitor of apoptosis proteins based on an azabicyclooctane scaffold
• Resolution: 2.3 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=7.37,Ki=43nM

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:3f7g, PDBe:3f7g, PDBj:3f7g
• PDBsum: 3f7g
• PubMed: 19228017
• UniProt: Q96CA5|BIRC7_HUMAN Baculoviral IAP repeat-containing protein 7 (Gene Name=BIRC7)