Structure of PDB 6q96 Chain B Binding Site BS01

Receptor Information
>6q96 Chain B (length=86) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQH
IVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVV
Ligand information
Ligand IDHRE
InChIInChI=1S/C27H25ClN8O3/c1-14(2)22-20-21(33-36(22)19-13-31-27(34(3)4)32-25(19)39-5)26(38)35(18-10-17(28)12-30-24(18)37)23(20)16-8-6-15(11-29)7-9-16/h6-10,12-14,23H,1-5H3,(H,30,37)/t23-/m0/s1
InChIKeyVFMRTUQQYDQOGC-QHCPKHFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1nc(ncc1n2nc3C(=O)N([CH](c4ccc(cc4)C#N)c3c2C(C)C)C5=CC(=CNC5=O)Cl)N(C)C
CACTVS 3.385COc1nc(ncc1n2nc3C(=O)N([C@@H](c4ccc(cc4)C#N)c3c2C(C)C)C5=CC(=CNC5=O)Cl)N(C)C
OpenEye OEToolkits 2.0.6CC(C)c1c2c(nn1c3cnc(nc3OC)N(C)C)C(=O)N(C2c4ccc(cc4)C#N)C5=CC(=CNC5=O)Cl
OpenEye OEToolkits 2.0.6CC(C)c1c2c(nn1c3cnc(nc3OC)N(C)C)C(=O)N([C@H]2c4ccc(cc4)C#N)C5=CC(=CNC5=O)Cl
FormulaC27 H25 Cl N8 O3
Name4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile
ChEMBLCHEMBL3691779
DrugBank
ZINCZINC000206095052
PDB chain6q96 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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PDB6q96 Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		E25 T26
Binding residue
(residue number reindexed from 1)		E2 T3
Annotation score1
Binding affinityMOAD: ic50=0.1nM
BindingDB: IC50=0.166nM
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:6q96, PDBe:6q96, PDBj:6q96
PDBsum6q96
PubMed31066983
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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