Structure of PDB 4lwv Chain A Binding Site BS01

Receptor Information
>4lwv Chain A (length=85) Species: 8355 (Xenopus laevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKLVQPTPLLLSLLKSAGAQKETFTMKEVLYHLGQYIMAKQLYDEKQQHI
VHCSNDPLGELFGVQEFSVKEHRRIYAMISRNLVS
Ligand information
Ligand ID20W
InChIInChI=1S/C29H29Cl2FN4O4S/c1-28(2,3)12-19-29(24-17(35-27(29)39)11-20(31)41-24)21(14-6-5-7-15(30)22(14)32)23(36-19)26(38)34-16-9-8-13(25(33)37)10-18(16)40-4/h5-11,19,21,23,36H,12H2,1-4H3,(H2,33,37)(H,34,38)(H,35,39)/t19-,21-,23+,29+/m0/s1
InChIKeyUOVSZRTTWLJPHE-HNXAPSNLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@]3([C@H]2c4cccc(Cl)c4F)C(=O)Nc5cc(Cl)sc35)C(N)=O
OpenEye OEToolkits 1.7.6CC(C)(C)C[C@H]1[C@]2(c3c(cc(s3)Cl)NC2=O)[C@H]([C@@H](N1)C(=O)Nc4ccc(cc4OC)C(=O)N)c5cccc(c5F)Cl
CACTVS 3.385COc1cc(ccc1NC(=O)[CH]2N[CH](CC(C)(C)C)[C]3([CH]2c4cccc(Cl)c4F)C(=O)Nc5cc(Cl)sc35)C(N)=O
ACDLabs 12.01O=C(N)c1ccc(c(OC)c1)NC(=O)C5NC(C3(C(=O)Nc2cc(Cl)sc23)C5c4cccc(Cl)c4F)CC(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)CC1C2(c3c(cc(s3)Cl)NC2=O)C(C(N1)C(=O)Nc4ccc(cc4OC)C(=O)N)c5cccc(c5F)Cl
FormulaC29 H29 Cl2 F N4 O4 S
Name(2S,3R,4R,5R)-N-(4-carbamoyl-2-methoxyphenyl)-2'-chloro-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5'-oxo-4',5'-dihydrospiro[pyrrolidine-3,6'-thieno[3,2-b]pyrrole]-5-carboxamide
ChEMBLCHEMBL3109040
DrugBank
ZINCZINC000098208075
PDB chain4lwv 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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PDB4lwv Discovery of Potent and Orally Active p53-MDM2 Inhibitors RO5353 and RO2468 for Potential Clinical Development.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		L50 L53 G54 I57 H69 F82 V89 H92 I95 Y96
Binding residue
(residue number reindexed from 1)		L30 L33 G34 I37 H49 F62 V69 H72 I75 Y76
Annotation score1
Binding affinityMOAD: ic50=7nM
PDBbind-CN: -logKd/Ki=8.22,IC50=6nM
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:4lwv, PDBe:4lwv, PDBj:4lwv
PDBsum4lwv
PubMed24900784
UniProtP56273|MDM2_XENLA E3 ubiquitin-protein ligase Mdm2 (Gene Name=mdm2)

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