Structure of PDB 4mdq Chain A Binding Site BS01

Receptor Information
>4mdq Chain A (length=86) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHI
VYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
Ligand information
Ligand ID28W
InChIInChI=1S/C24H28ClN5O5/c1-13(2)10-18(22(31)29-34)28-20(23(32)26-12-14-6-4-3-5-7-14)19-16-9-8-15(25)11-17(16)27-21(19)24(33)30-35/h3-9,11,13,18,20,27-28,34-35H,10,12H2,1-2H3,(H,26,32)(H,29,31)(H,30,33)/t18-,20+/m0/s1
InChIKeyVRQFWSWBTGHUMK-AZUAARDMSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NO)C(NC(c2c1ccc(Cl)cc1nc2C(=O)NO)C(=O)NCc3ccccc3)CC(C)C
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)NO)NC(c1c2ccc(cc2[nH]c1C(=O)NO)Cl)C(=O)NCc3ccccc3
CACTVS 3.385CC(C)C[CH](N[CH](C(=O)NCc1ccccc1)c2c([nH]c3cc(Cl)ccc23)C(=O)NO)C(=O)NO
CACTVS 3.385CC(C)C[C@H](N[C@@H](C(=O)NCc1ccccc1)c2c([nH]c3cc(Cl)ccc23)C(=O)NO)C(=O)NO
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](C(=O)NO)NC(c1c2ccc(cc2[nH]c1C(=O)NO)Cl)C(=O)NCc3ccccc3
FormulaC24 H28 Cl N5 O5
Name3-[(1R)-2-(benzylamino)-1-{[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl]-6-chloro-N-hydroxy-1H-indole-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000098208113
PDB chain4mdq Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mdq Transient Protein States in Designing Inhibitors of the MDM2-p53 Interaction.
Resolution2.119 Å
Binding residue
(original residue number in PDB)		L54 G58 F91 V93 H96
Binding residue
(residue number reindexed from 1)		L30 G34 F67 V69 H72
Annotation score1
Binding affinityMOAD: Ki=1.2uM
PDBbind-CN: -logKd/Ki=5.92,Ki=1.2uM
BindingDB: Ki=1200nM
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:4mdq, PDBe:4mdq, PDBj:4mdq
PDBsum4mdq
PubMed24207125
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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