Structure of PDB 3lbl Chain A Binding Site BS01

Receptor Information
>3lbl 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]
MQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRL
YDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
Ligand information
Ligand IDMI6
InChIInChI=1S/C29H35Cl2FN4O3/c1-28(2,3)16-22-29(19-8-7-17(30)15-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-9-10-36-11-13-39-14-12-36/h4-8,15,22-23,25,35H,9-14,16H2,1-3H3,(H,33,37)(H,34,38)/t22-,23-,25-,29-/m1/s1
InChIKeyYTBYOWZWBDYLQF-BYHVZLFPSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)(C)C[C@H]1N[C@H]([C@@H](c2cccc(Cl)c2F)[C@]13C(=O)Nc4cc(Cl)ccc34)C(=O)NCCN5CCOCC5
OpenEye OEToolkits 1.7.0CC(C)(C)CC1C2(c3ccc(cc3NC2=O)Cl)C(C(N1)C(=O)NCCN4CCOCC4)c5cccc(c5F)Cl
CACTVS 3.352CC(C)(C)C[CH]1N[CH]([CH](c2cccc(Cl)c2F)[C]13C(=O)Nc4cc(Cl)ccc34)C(=O)NCCN5CCOCC5
OpenEye OEToolkits 1.7.0CC(C)(C)C[C@@H]1[C@]2(c3ccc(cc3NC2=O)Cl)[C@@H]([C@@H](N1)C(=O)NCCN4CCOCC4)c5cccc(c5F)Cl
FormulaC29 H35 Cl2 F N4 O3
Name(2'R,3R,4'R,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
ChEMBLCHEMBL1234332
DrugBank
ZINCZINC000058638944
PDB chain3lbl Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lbl Structures of low molecular weight inhibitors bound to MDMX and MDM2 reveal new approaches for p53-MDMX/MDM2 antagonist drug discovery
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L54 I61 M62 F86 H96 I99
Binding residue
(residue number reindexed from 1)		L38 I45 M46 F70 H80 I83
Annotation score1
Binding affinityMOAD: Ki=36nM
PDBbind-CN: -logKd/Ki=7.44,Ki=36nM
BindingDB: Ki=3.0nM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
Gene Ontology
Biological Process
GO:0043066 negative regulation of apoptotic process
GO:0051726 regulation of cell cycle
Cellular Component
GO:0005634 nucleus

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Biological Process
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Cellular Component
External links
PDB RCSB:3lbl, PDBe:3lbl, PDBj:3lbl
PDBsum3lbl
PubMed20237429
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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