Structure of PDB 4lgu Chain A Binding Site BS02

Receptor Information
>4lgu Chain A (length=90) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLSMQTHAARMRTFMYWPSSVPVQPEQLASAGFYYVGRNDDVKCFCCDGG
LRCWESGDDPWVEHAKWFPRCEFLIRMKGQEFVDEIQGRY
Ligand information
Ligand ID1YH
InChIInChI=1S/C29H43N5O4/c1-19(30-2)27(35)32-26(20-9-4-3-5-10-20)29(37)34-17-21-11-8-15-33(21)18-24(34)28(36)31-23-14-16-38-25-13-7-6-12-22(23)25/h6-7,12-13,19-21,23-24,26,30H,3-5,8-11,14-18H2,1-2H3,(H,31,36)(H,32,35)/t19-,21+,23+,24-,26-/m0/s1
InChIKeyGIAUJOMDUOPYLU-XFCBJTKFSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NC(C(=O)N2CC1N(CCC1)CC2C(=O)NC3c4c(OCC3)cccc4)C5CCCCC5)C(NC)C
CACTVS 3.385CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3CCCN3C[CH]2C(=O)N[CH]4CCOc5ccccc45
OpenEye OEToolkits 1.7.6CC(C(=O)NC(C1CCCCC1)C(=O)N2CC3CCCN3CC2C(=O)NC4CCOc5c4cccc5)NC
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3CCCN3C[C@H]2C(=O)N[C@@H]4CCOc5c4cccc5)NC
CACTVS 3.385CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3CCCN3C[C@H]2C(=O)N[C@@H]4CCOc5ccccc45
FormulaC29 H43 N5 O4
Name(3S,8aR)-N-((R)-chroman-4-yl)-2-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
ChEMBLCHEMBL2365533
DrugBank
ZINCZINC000095594116
PDB chain4lgu 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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PDB4lgu Design, stereoselective synthesis, and biological evaluation of novel tri-cyclic compounds as inhibitor of apoptosis proteins (IAP) antagonists.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D297 G306 L307 R308 C309 E311 D314 E319 W323
Binding residue
(residue number reindexed from 1)		D41 G50 L51 R52 C53 E55 D58 E63 W67
Annotation score1
Binding affinityMOAD: ic50=2.1nM
PDBbind-CN: -logKd/Ki=8.68,IC50=2.1nM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:4lgu, PDBe:4lgu, PDBj:4lgu
PDBsum4lgu
PubMed23928071
UniProtQ13490|BIRC2_HUMAN Baculoviral IAP repeat-containing protein 2 (Gene Name=BIRC2)

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