Structure of PDB 7trm Chain A Binding Site BS02

Receptor Information

>7trm Chain A (length=87) Species: 9606 (Homo sapiens)

EFISNLSMQTHAARMRTFMYWPSSVPVQPEQLASAGFYYVGRNDDVKCFC
CDGGLRCWESGDDPWVEHAKWFPRCEFLIRMKGQEFV

Ligand information

• Ligand ID: IUN
• InChI: InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1
• InChIKey: UFPFGVNKHCLJJO-SSKFGXFMSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2c3nc(cs3)C(=O)c4ccc(cc4)F)NC
  CACTVS 3.385: CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2CCC[CH]2c3scc(n3)C(=O)c4ccc(F)cc4
  CACTVS 3.385: CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3scc(n3)C(=O)c4ccc(F)cc4
  OpenEye OEToolkits 2.0.7: C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3nc(cs3)C(=O)c4ccc(cc4)F)NC
  ACDLabs 12.01: CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CCCC1c1nc(cs1)C(=O)c1ccc(F)cc1
• Formula: C26 H33 F N4 O3 S
• Name: LCL-161;
  N-[(1S)-1-cyclohexyl-2-{(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl}-2-oxoethyl]-N~2~-methyl-L-alaninamide
• ChEMBL: CHEMBL2431768
• DrugBank: DB12085
• ZINC: ZINC000095929260
• PDB chain: 7trm Chain A Residue 405

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7trm Molecular basis for nuclear accumulation and targeting of the inhibitor of apoptosis BIRC2.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): D303 V304 K305 G312 L313 R314 C315 W316 D320 E325 W329
• Binding residue (residue number reindexed from 1): D45 V46 K47 G54 L55 R56 C57 W58 D62 E67 W71
• Annotation score: 1

Enzymatic activity

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

External links

• PDB: RCSB:7trm, PDBe:7trm, PDBj:7trm
• PDBsum: 7trm
• PubMed: 37524969
• UniProt: Q13490|BIRC2_HUMAN Baculoviral IAP repeat-containing protein 2 (Gene Name=BIRC2)