Structure of PDB 4hy5 Chain A Binding Site BS02

Receptor Information
>4hy5 Chain A (length=95) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSSISNLSMQTHAARMRTFMYWPSSVPVQPEQLASAGFYYVGRNDDVKCF
CCDGGLRCWESGDDPWVEHAKWFPRCEFLIRMKGQEFVDEIQGRY
Ligand information
Ligand ID1AQ
InChIInChI=1S/C31H45F2N5O5/c1-4-42-22-15-21-16-38(30(41)27(36-28(39)19(2)34-3)20-9-12-31(32,33)13-10-20)25(18-37(21)17-22)29(40)35-24-11-14-43-26-8-6-5-7-23(24)26/h5-8,19-22,24-25,27,34H,4,9-18H2,1-3H3,(H,35,40)(H,36,39)/t19-,21+,22+,24+,25-,27-/m0/s1
InChIKeyWQLHYSFOEZZZDD-QAPMSZJWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCO[C@@H]1C[C@@H]2CN([C@@H](CN2C1)C(=O)N[C@@H]3CCOc4c3cccc4)C(=O)[C@H](C5CCC(CC5)(F)F)NC(=O)[C@H](C)NC
CACTVS 3.385CCO[C@@H]1C[C@@H]2CN([C@@H](CN2C1)C(=O)N[C@@H]3CCOc4ccccc34)C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCC(F)(F)CC5
CACTVS 3.385CCO[CH]1C[CH]2CN([CH](CN2C1)C(=O)N[CH]3CCOc4ccccc34)C(=O)[CH](NC(=O)[CH](C)NC)C5CCC(F)(F)CC5
ACDLabs 12.01FC1(F)CCC(CC1)C(NC(=O)C(NC)C)C(=O)N2CC5N(CC2C(=O)NC3c4c(OCC3)cccc4)CC(OCC)C5
OpenEye OEToolkits 1.7.6CCOC1CC2CN(C(CN2C1)C(=O)NC3CCOc4c3cccc4)C(=O)C(C5CCC(CC5)(F)F)NC(=O)C(C)NC
FormulaC31 H45 F2 N5 O5
Name(3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide
ChEMBLCHEMBL2316217
DrugBank
ZINCZINC000095597784
PDB chain4hy5 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4hy5 Design and Synthesis of Potent Inhibitor of Apoptosis (IAP) Proteins Antagonists Bearing an Octahydropyrrolo[1,2-a]pyrazine Scaffold as a Novel Proline Mimetic.
Resolution1.752 Å
Binding residue
(original residue number in PDB)		D297 G306 L307 R308 C309 E311 D314 W323
Binding residue
(residue number reindexed from 1)		D46 G55 L56 R57 C58 E60 D63 W72
Annotation score1
Binding affinityMOAD: ic50=1.3nM
PDBbind-CN: -logKd/Ki=8.89,IC50=1.3nM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:4hy5, PDBe:4hy5, PDBj:4hy5
PDBsum4hy5
PubMed23298277
UniProtQ13490|BIRC2_HUMAN Baculoviral IAP repeat-containing protein 2 (Gene Name=BIRC2)

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