Structure of PDB 4mu7 Chain B Binding Site BS02

Receptor Information
>4mu7 Chain B (length=93) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSISNLSMQTHAARMRTFMYWPSSVPVQPEQLASAGFYYVGRNDDVKCFC
CDGGLRCWESGDDPWVEHAKWFPRCEFLIRMKGQEFVDEIQGR
Ligand information
Ligand ID2DY
InChIInChI=1S/C34H45N5O4/c1-3-26(35-2)32(40)37-31(22-11-5-4-6-12-22)34(42)39-20-24-19-23-13-7-9-15-28(23)38(24)21-29(39)33(41)36-27-17-18-43-30-16-10-8-14-25(27)30/h7-10,13-16,22,24,26-27,29,31,35H,3-6,11-12,17-21H2,1-2H3,(H,36,41)(H,37,40)/t24-,26-,27+,29-,31-/m0/s1
InChIKeyTYXHMZBEDPKUQY-HDFVOGAFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[CH](NC)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3Cc4ccccc4N3C[CH]2C(=O)N[CH]5CCOc6ccccc56
ACDLabs 12.01O=C(NC(C(=O)N3CC2N(c1ccccc1C2)CC3C(=O)NC4c5c(OCC4)cccc5)C6CCCCC6)C(NC)CC
OpenEye OEToolkits 1.7.6CC[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H]3Cc4ccccc4N3C[C@H]2C(=O)N[C@@H]5CCOc6c5cccc6)NC
OpenEye OEToolkits 1.7.6CCC(C(=O)NC(C1CCCCC1)C(=O)N2CC3Cc4ccccc4N3CC2C(=O)NC5CCOc6c5cccc6)NC
CACTVS 3.385CC[C@H](NC)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H]3Cc4ccccc4N3C[C@H]2C(=O)N[C@@H]5CCOc6ccccc56
FormulaC34 H45 N5 O4
Name(3S,10aS)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-carboxamide
ChEMBLCHEMBL3094408
DrugBank
ZINCZINC000098208139
PDB chain4mu7 Chain B 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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PDB4mu7 Design, synthesis, and biological activities of novel hexahydropyrazino[1,2-a]indole derivatives as potent inhibitors of apoptosis (IAP) proteins antagonists with improved membrane permeability across MDR1 expressing cells.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		D297 G306 L307 R308 C309 W310 E311 D314 E319 W323
Binding residue
(residue number reindexed from 1)		D45 G54 L55 R56 C57 W58 E59 D62 E67 W71
Annotation score1
Binding affinityMOAD: ic50=1.4nM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:4mu7, PDBe:4mu7, PDBj:4mu7
PDBsum4mu7
PubMed24169315
UniProtQ13490|BIRC2_HUMAN Baculoviral IAP repeat-containing protein 2 (Gene Name=BIRC2)

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