Structure of PDB 5yj0 Chain q Binding Site BS01

Receptor Information
>5yj0 Chain q (length=93) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPTSLCCKQCQETEITTKNEIFSLSHETLTVYKASNLNLIGRPSTVHSWF
PGYAWTIAQCKICASHIGWKFTATKKDMSPQKFWGLTRSALLP
Ligand information
Ligand IDEF2
InChIInChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m0/s1
InChIKeyUEJJHQNACJXSKW-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)N(C2=O)[C@H]3CCC(=O)NC3=O
CACTVS 3.385O=C1CC[CH](N2C(=O)c3ccccc3C2=O)C(=O)N1
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)N(C2=O)C3CCC(=O)NC3=O
CACTVS 3.385O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1
ACDLabs 12.01O=C1NC(=O)CCC1N3C(=O)c2ccccc2C3=O
FormulaC13 H10 N2 O4
NameS-Thalidomide
ChEMBLCHEMBL426123
DrugBank
ZINCZINC000001530947
PDB chain5yj0 Chain q Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5yj0 Structural basis of thalidomide enantiomer binding to cereblon
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H381 S382 W383 W389 W403 F405
Binding residue
(residue number reindexed from 1)		H47 S48 W49 W55 W69 F71
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5yj0, PDBe:5yj0, PDBj:5yj0
PDBsum5yj0
PubMed29358579
UniProtQ8C7D2|CRBN_MOUSE Protein cereblon (Gene Name=Crbn)

[Back to BioLiP]