Structure of PDB 3lbl Chain E Binding Site BS01

Receptor Information
>3lbl Chain E (length=85) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPASEQETLVRPKPLLLKLLKSVKDTYTMKEVLFYLGQYIMTKRLYQHIV
YCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
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 E 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 L57 I61 M62 Y67 F86 V93 H96 I99 Y100
Binding residue
(residue number reindexed from 1)		L33 L36 I40 M41 Y46 F61 V68 H71 I74 Y75
Annotation score1
Binding affinityMOAD: 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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