Structure of PDB 3oz1 Chain D Binding Site BS02

Receptor Information

>3oz1 Chain D (length=102) Species: 9606 (Homo sapiens)

RFSISNLSMQTHAARMRTFMYWPSSVPVQPEQLASAGFYYVGNDDVKCFC
CDGGLRCWESGDDPWVEHAKWFPRCEFLIRMKGQEFVDEIQGRYPHLLEQ
LL

Ligand information

• Ligand ID: BMB
• InChI: InChI=1S/C37H47N5O3/c1-3-31(38-2)35(43)41-34-29(23-24-39-25-26-13-7-4-8-14-26)19-20-30-21-22-32(42(30)37(34)45)36(44)40-33(27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,29-34,38-39H,3,19-25H2,1-2H3,(H,40,44)(H,41,43)/t29-,30+,31+,32+,34+/m1/s1
• InChIKey: NVNDSZWHCFDEAR-UCDLYESDSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CCNCc5ccccc5)NC
  CACTVS 3.370: CC[CH](NC)C(=O)N[CH]1[CH](CCNCc2ccccc2)CC[CH]3CC[CH](N3C1=O)C(=O)NC(c4ccccc4)c5ccccc5
  OpenEye OEToolkits 1.7.0: CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CCNCc5ccccc5)NC
  CACTVS 3.370: CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccccc2)CC[C@H]3CC[C@H](N3C1=O)C(=O)NC(c4ccccc4)c5ccccc5
  ACDLabs 12.01: O=C(NC(c1ccccc1)c2ccccc2)C4N3C(=O)C(NC(=O)C(NC)CC)C(CCC3CC4)CCNCc5ccccc5
• Formula: C37 H47 N5 O3
• Name: (3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-N-(diphenylmethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
• ChEMBL: CHEMBL575256
• ZINC: ZINC000049695594
• PDB chain: 3oz1 Chain D Residue 600

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3oz1 Recognition of Smac-mimetic compounds by the BIR3 domain of cIAP1
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): D297 G306 L307 R308 C309 W310 D314 E319 W323
• Binding residue (residue number reindexed from 1): D45 G54 L55 R56 C57 W58 D62 E67 W71
• Annotation score: 1
• Binding affinity: BindingDB: IC50=<2nM

Enzymatic activity

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

External links

• PDB: RCSB:3oz1, PDBe:3oz1, PDBj:3oz1
• PDBsum: 3oz1
• PubMed: 20954235
• UniProt: Q13490|BIRC2_HUMAN Baculoviral IAP repeat-containing protein 2 (Gene Name=BIRC2)