Structure of PDB 4mti Chain A Binding Site BS02

Receptor Information
>4mti Chain A (length=94) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSISNLSMQTHAARMRTFMYWPSSVPVQPEQLASAGFYYVGRNDDVKCFC
CDGGLRCWESGDDPWVEHAKWFPRCEFLIRMKGQEFVDEIQGRY
Ligand information
Ligand ID2DX
InChIInChI=1S/C30H45N5O4/c1-3-23(31-2)28(36)33-27(20-10-5-4-6-11-20)30(38)35-18-21-12-9-16-34(21)19-25(35)29(37)32-24-15-17-39-26-14-8-7-13-22(24)26/h7-8,13-14,20-21,23-25,27,31H,3-6,9-12,15-19H2,1-2H3,(H,32,37)(H,33,36)/t21-,23+,24-,25+,27+/m1/s1
InChIKeyMPXBKLQSQUXEDB-DPURIWRLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(C(=O)NC(C1CCCCC1)C(=O)N2CC3CCCN3CC2C(=O)NC4CCOc5c4cccc5)NC
OpenEye OEToolkits 1.7.6CC[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3CCCN3C[C@H]2C(=O)N[C@@H]4CCOc5c4cccc5)NC
CACTVS 3.385CC[CH](NC)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3CCCN3C[CH]2C(=O)N[CH]4CCOc5ccccc45
CACTVS 3.385CC[C@H](NC)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3CCCN3C[C@H]2C(=O)N[C@@H]4CCOc5ccccc45
ACDLabs 12.01O=C(NC(C(=O)N2CC1N(CCC1)CC2C(=O)NC3c4c(OCC3)cccc4)C5CCCCC5)C(NC)CC
FormulaC30 H45 N5 O4
Name(3S,8aR)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
ChEMBLCHEMBL3094407
DrugBank
ZINCZINC000098208138
PDB chain4mti 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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PDB4mti 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.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		D297 G306 L307 R308 C309 W310 D314 E319 W323
Binding residue
(residue number reindexed from 1)		D45 G54 L55 R56 C57 W58 D62 E67 W71
Annotation score1
Binding affinityMOAD: ic50=1.2nM
PDBbind-CN: -logKd/Ki=8.92,IC50=1.2nM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:4mti, PDBe:4mti, PDBj:4mti
PDBsum4mti
PubMed24169315
UniProtQ13490|BIRC2_HUMAN Baculoviral IAP repeat-containing protein 2 (Gene Name=BIRC2)

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