Structure of PDB 4hbm Chain E Binding Site BS01

Receptor Information
>4hbm Chain E (length=101) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVPTDGAVTTSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFY
LGQYIMTKRLYQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
N
Ligand information
Ligand ID0Y7
InChIInChI=1S/C23H25Cl2NO4/c1-2-19(13-27)26-22(14-6-8-17(24)9-7-14)20(15-4-3-5-18(25)10-15)11-16(23(26)30)12-21(28)29/h3-10,16,19-20,22,27H,2,11-13H2,1H3,(H,28,29)/t16-,19+,20-,22-/m1/s1
InChIKeyMUYVUHCWOCMQPD-CJXUKZFBSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC[C@@H](CO)N1[C@@H]([C@H](C[C@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6CCC(CO)N1C(C(CC(C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl
CACTVS 3.370CC[CH](CO)N1[CH]([CH](C[CH](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
ACDLabs 12.01O=C(O)CC3C(=O)N(C(CO)CC)C(c1ccc(Cl)cc1)C(c2cccc(Cl)c2)C3
OpenEye OEToolkits 1.7.6CC[C@@H](CO)N1[C@@H]([C@H](C[C@@H](C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl
FormulaC23 H25 Cl2 N O4
Name{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl}acetic acid
ChEMBL
DrugBank
ZINCZINC000095921020
PDB chain4hbm Chain E Residue 201 [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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PDB4hbm Ordering of the N-terminus of human MDM2 by small molecule inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V14 L54 G58 I61 V93 K94 H96 Y100
Binding residue
(residue number reindexed from 1)		V8 L48 G52 I55 V83 K84 H86 Y90
Annotation score1
Binding affinityMOAD: Kd=12nM
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

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4hbm, PDBe:4hbm, PDBj:4hbm
PDBsum4hbm
PubMed22991965
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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