Structure of PDB 4lge Chain A Binding Site BS02

Receptor Information
>4lge Chain A (length=92) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISNLSMQTHAARMRTFMYWPSSVPVQPEQLASAGFYYVGRNDDVKCFCCD
GGLRCWESGDDPWVEHAKWFPRCEFLIRMKGQEFVDEIQGRY
Ligand information
Ligand ID1Y0
InChIInChI=1S/C30H43N5O4/c1-18(31-2)28(36)33-27(19-8-4-3-5-9-19)30(38)35-16-21-14-20-15-24(20)34(21)17-25(35)29(37)32-23-12-13-39-26-11-7-6-10-22(23)26/h6-7,10-11,18-21,23-25,27,31H,3-5,8-9,12-17H2,1-2H3,(H,32,37)(H,33,36)/t18-,20+,21+,23+,24-,25-,27-/m0/s1
InChIKeyOGTGKCOHYGILPQ-BBAYRLSSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C(=O)NC(C1CCCCC1)C(=O)N2CC3CC4CC4N3CC2C(=O)NC5CCOc6c5cccc6)NC
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3C[C@@H]4C[C@@H]4N3C[C@H]2C(=O)N[C@@H]5CCOc6c5cccc6)NC
CACTVS 3.385CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3C[CH]4C[CH]4N3C[CH]2C(=O)N[CH]5CCOc6ccccc56
CACTVS 3.385CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3C[C@@H]4C[C@@H]4N3C[C@H]2C(=O)N[C@@H]5CCOc6ccccc56
ACDLabs 12.01O=C(NC(C(=O)N3CC2N(C1CC1C2)CC3C(=O)NC4c5c(OCC4)cccc5)C6CCCCC6)C(NC)C
FormulaC30 H43 N5 O4
Name(4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxamide
ChEMBLCHEMBL3039743
DrugBank
ZINCZINC000096283229
PDB chain4lge 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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PDB4lge Design, stereoselective synthesis, and biological evaluation of novel tri-cyclic compounds as inhibitor of apoptosis proteins (IAP) antagonists.
Resolution1.55 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)		D43 G52 L53 R54 C55 W56 E57 D60 E65 W69
Annotation score1
Binding affinityMOAD: ic50=3.5nM
PDBbind-CN: -logKd/Ki=8.46,IC50=3.5nM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:4lge, PDBe:4lge, PDBj:4lge
PDBsum4lge
PubMed23928071
UniProtQ13490|BIRC2_HUMAN Baculoviral IAP repeat-containing protein 2 (Gene Name=BIRC2)

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