Structure of PDB 6h22 Chain A Binding Site BS03

Receptor Information
>6h22 Chain A (length=91) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLY
DAAQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLV
Ligand information
Ligand IDFL5
InChIInChI=1S/C25H31N8/c1-8-31-24-20-14-16(30(3)4)10-12-18(20)22-25(32(9-2)29-26-22)21-15-17(33(5,6)7)11-13-19(21)23(24)27-28-31/h10-15H,8-9H2,1-7H3/q+1/b22-18+,23-19+,24-20+,25-21+
InChIKeyQOPAGBBAMAJINO-MOBSCGTJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCn1c-2c(nn1)-c3ccc(cc3-c4c(nnn4CC)-c5c2cc(cc5)N(C)C)[N+](C)(C)C
CACTVS 3.385CCn1nnc2c3ccc(cc3c4n(CC)nnc4c5ccc(cc5c12)N(C)C)[N+](C)(C)C
FormulaC25 H31 N8
Name12-(dimethylamino)-3,10-diethyl-N,N,N-trimethyl-3,10-dihydrodibenzo[3,4:7,8]cycloocta[1,2-d:5,6-d']bis([1,2,3]triazole)-5-aminium
ChEMBL
DrugBank
ZINC
PDB chain6h22 Chain C Residue 1001 [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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PDB6h22 Water-soluble, stable and azide-reactive strained dialkynes for biocompatible double strain-promoted click chemistry.
Resolution2.006 Å
Binding residue
(original residue number in PDB)		F55 M62
Binding residue
(residue number reindexed from 1)		F38 M45
Annotation score1
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
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Cellular Component
External links
PDB RCSB:6h22, PDBe:6h22, PDBj:6h22
PDBsum6h22
PubMed31418442
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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