Structure of PDB 5laz Chain A Binding Site BS01

Receptor Information
>5laz 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]
QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLY
DEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVN
Ligand information
Ligand ID6ST
InChIInChI=1S/C30H26Cl2FN3O3/c31-18-10-11-20-23(12-18)35-29(39)30(20)25(19-2-1-3-21(32)26(19)33)27-24(36(30)14-15-4-5-15)13-22(34-27)16-6-8-17(9-7-16)28(37)38/h1-3,6-12,15,22,24-25,27,34H,4-5,13-14H2,(H,35,39)(H,37,38)/t22-,24+,25+,27-,30-/m1/s1
InChIKeyCCPUFNJKOGKOOG-AFKAWQRRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc(cc1)[C@H]2C[C@H]3[C@@H](N2)[C@H](c4cccc(Cl)c4F)[C@@]5(N3CC6CC6)C(=O)Nc7cc(Cl)ccc57
OpenEye OEToolkits 2.0.5c1cc(c(c(c1)Cl)F)[C@H]2[C@H]3[C@H](C[C@@H](N3)c4ccc(cc4)C(=O)O)N([C@]25c6ccc(cc6NC5=O)Cl)CC7CC7
CACTVS 3.385OC(=O)c1ccc(cc1)[CH]2C[CH]3[CH](N2)[CH](c4cccc(Cl)c4F)[C]5(N3CC6CC6)C(=O)Nc7cc(Cl)ccc57
OpenEye OEToolkits 2.0.5c1cc(c(c(c1)Cl)F)C2C3C(CC(N3)c4ccc(cc4)C(=O)O)N(C25c6ccc(cc6NC5=O)Cl)CC7CC7
FormulaC30 H26 Cl2 F N3 O3
Name4-[(2~{R},3~{a}~{S},5~{S},6~{S},6~{a}~{S})-6'-chloranyl-6-(3-chloranyl-2-fluoranyl-phenyl)-4-(cyclopropylmethyl)-2'-oxidanylidene-spiro[1,2,3,3~{a},6,6~{a}-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1~{H}-indole]-2-yl]benzoic acid
ChEMBLCHEMBL4776839
DrugBank
ZINCZINC000584904919
PDB chain5laz Chain A 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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PDB5laz Discovery of Novel Spiro[3H-indole-3,2'-pyrrolidin]-2(1H)-one Compounds as Chemically Stable and Orally Active Inhibitors of the MDM2-p53 Interaction.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		L54 L57 I61 M62 Y67 F86 V93 K94 H96 I99 Y100
Binding residue
(residue number reindexed from 1)		L37 L40 I44 M45 Y50 F69 V76 K77 H79 I82 Y83
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.40,IC50=4nM
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:5laz, PDBe:5laz, PDBj:5laz
PDBsum5laz
PubMed27775892
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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