Structure of PDB 4hy0 Chain D Binding Site BS01

Receptor Information
>4hy0 Chain D (length=98) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHC
GGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEEC
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 chain4hy0 Chain A Residue 403 [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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PDB4hy0 Design and Synthesis of Potent Inhibitor of Apoptosis (IAP) Proteins Antagonists Bearing an Octahydropyrrolo[1,2-a]pyrazine Scaffold as a Novel Proline Mimetic.
Resolution2.84 Å
Binding residue
(original residue number in PDB)		T345 L348 E349
Binding residue
(residue number reindexed from 1)		T92 L95 E96
Annotation score1
Binding affinityBindingDB: IC50=200nM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:4hy0, PDBe:4hy0, PDBj:4hy0
PDBsum4hy0
PubMed23298277
UniProtP98170|XIAP_HUMAN E3 ubiquitin-protein ligase XIAP (Gene Name=XIAP)

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