Structure of PDB 7c3q Chain A Binding Site BS02

Receptor Information

>7c3q Chain A (length=96) Species: 9606 (Homo sapiens)

DLENLYFQGSQINQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMV
KQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVT

Ligand information

• Ligand ID: NUT
• InChI: InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
• InChIKey: BDUHCSBCVGXTJM-WUFINQPMSA-N
• SMILES:
  CACTVS 3.370: COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5ccc(Cl)cc5
  ACDLabs 12.01: O=C5NCCN(C(=O)N3C(=NC(c1ccc(Cl)cc1)C3c2ccc(Cl)cc2)c4ccc(OC)cc4OC(C)C)C5
  OpenEye OEToolkits 1.7.6: CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC
  CACTVS 3.370: COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5ccc(Cl)cc5
  OpenEye OEToolkits 1.7.6: CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC
• Formula: C30 H30 Cl2 N4 O4
• Name: 4-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one;
  Nutlin 3a
• ChEMBL: CHEMBL191334
• DrugBank: DB17039
• ZINC: ZINC000016051336
• PDB chain: 7c3q Chain A Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7c3q Human MdmX protein in complex with Nutlin3a
• Resolution: 1.801 Å
• Binding residue (original residue number in PDB): M52 G56 I59 Q70 H71 V91 L97
• Binding residue (residue number reindexed from 1): M41 G45 I48 Q59 H60 V80 L86
• Annotation score: 1
• Binding affinity: BindingDB: IC50=>10000nM

Gene Ontology

Biological Process

• GO:0043066 negative regulation of apoptotic process
• GO:0051726 regulation of cell cycle

Cellular Component

• GO:0005634 nucleus

External links

• PDB: RCSB:7c3q, PDBe:7c3q, PDBj:7c3q
• PDBsum: 7c3q
• UniProt: O15151|MDM4_HUMAN Protein Mdm4 (Gene Name=MDM4)