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Receptor Information

>1t4e Chain A (length=96) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKR
LYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVN

Ligand ID

DIZ

InChI

InChI=1S/C23H15Cl2IN2O4/c24-14-5-1-12(2-6-14)19-21(29)27-18-10-9-16(26)11-17(18)22(30)28(19)20(23(31)32)13-3-7-15(25)8-4-13/h1-11,19-20H,(H,27,29)(H,31,32)/t19-,20-/m0/s1

InChIKey

HQEQUYKKMMKSSX-PMACEKPBSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1C2C(=O)Nc3ccc(cc3C(=O)N2C(c4ccc(cc4)Cl)C(=O)O)I)Cl
OpenEye OEToolkits 1.5.0	c1cc(ccc1[C@H]2C(=O)Nc3ccc(cc3C(=O)N2[C@@H](c4ccc(cc4)Cl)C(=O)O)I)Cl
ACDLabs 10.04	Clc1ccc(cc1)C(C(=O)O)N3C(=O)c4cc(I)ccc4NC(=O)C3c2ccc(Cl)cc2
CACTVS 3.341	OC(=O)[CH](N1[CH](C(=O)Nc2ccc(I)cc2C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4
CACTVS 3.341	OC(=O)[C@@H](N1[C@H](C(=O)Nc2ccc(I)cc2C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4

Formula

C23 H15 Cl2 I N2 O4

Name

(4-CHLOROPHENYL)[3-(4-CHLOROPHENYL)-7-IODO-2,5-DIOXO-1,2,3,5-TETRAHYDRO-4H-1,4-BENZODIAZEPIN-4-YL]ACETIC ACID;
DI-CHLORO-BENZO-DIAZEPINE

PDB chain

1t4e Chain A Residue 112 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1t4e Discovery and cocrystal structure of benzodiazepinedione HDM2 antagonists that activate p53 in cells
Resolution	2.6 Å
Binding residue (original residue number in PDB)	G16 L54 G58 I61 M62 V93 H96 Y100
Binding residue (residue number reindexed from 1)	G1 L39 G43 I46 M47 V78 H81 Y85
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=7.10,Kd=80nM BindingDB: IC50=420nM,Kd=80nM

Enzyme Commision number

2.3.2.27: RING-type E3 ubiquitin transferase.

	Biological Process
GO:0043066	negative regulation of apoptotic process
GO:0051726	regulation of cell cycle

	Cellular Component
GO:0005634	nucleus

PDB	RCSB:1t4e, PDBe:1t4e, PDBj:1t4e
PDBsum	1t4e
PubMed	15715460
UniProt	Q00987\|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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Structure of PDB 1t4e Chain A Binding Site BS01