Structure of PDB 6q96 Chain A Binding Site BS01

Receptor Information
>6q96 Chain A (length=87) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHI
VYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVN
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)		L54 L57 G58 I61 M62 Y67 Q72 F86 V93 H96 I99 Y100
Binding residue
(residue number reindexed from 1)		L30 L33 G34 I37 M38 Y43 Q48 F62 V69 H72 I75 Y76
Annotation score1
Binding affinityMOAD: ic50=0.1nM
PDBbind-CN: -logKd/Ki=10.00,IC50=0.10nM
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

View graph for
Biological Process
View graph for
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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