Structure of PDB 6r19 Chain C Binding Site BS02

Receptor Information
>6r19 Chain C (length=109) Species: 431944 (Magnetospirillum gryphiswaldense MSR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APGASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQ
GLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIK
DRLAEGPAD
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 chain6r19 Chain C Residue 202 [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]
PDB6r19 De-Novo Design of Cereblon (CRBN) Effectors Guided by Natural Hydrolysis Products of Thalidomide Derivatives.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		P51 F77 S78 W79 W85 W99 Y101
Binding residue
(residue number reindexed from 1)		P36 F62 S63 W64 W70 W84 Y86
Annotation score1
Binding affinityBindingDB: Ki=4400nM,IC50=7800nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:6r19, PDBe:6r19, PDBj:6r19
PDBsum6r19
PubMed31251063
UniProtA4TVL0

[Back to BioLiP]