Structure of PDB 6r1w Chain C Binding Site BS02

Receptor Information
>6r1w Chain C (length=106) Species: 431944 (Magnetospirillum gryphiswaldense MSR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGL
RLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDR
LAEGPA
Ligand information
Ligand IDJPW
InChIInChI=1S/C13H21N3O4/c14-9-3-1-8(2-4-9)7-20-13(19)15-10-5-6-11(17)16-12(10)18/h8-10H,1-7,14H2,(H,15,19)(H,16,17,18)/t8-,9-,10-/m0/s1
InChIKeyHEPIPPZEYDEJHT-GUBZILKMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[CH]1CC[CH](CC1)COC(=O)N[CH]2CCC(=O)NC2=O
OpenEye OEToolkits 2.0.7C1CC(CCC1COC(=O)NC2CCC(=O)NC2=O)N
OpenEye OEToolkits 2.0.7C1CC(=O)NC(=O)[C@H]1NC(=O)OCC2CCC(CC2)N
CACTVS 3.385N[C@H]1CC[C@@H](CC1)COC(=O)N[C@H]2CCC(=O)NC2=O
FormulaC13 H21 N3 O4
Name(4-azanylcyclohexyl)methyl ~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamate
ChEMBL
DrugBank
ZINC
PDB chain6r1w 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

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PDB6r1w De-Novo Design of Cereblon (CRBN) Effectors Guided by Natural Hydrolysis Products of Thalidomide Derivatives.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		N50 P51 F77 S78 W79 W85 W99 Y101
Binding residue
(residue number reindexed from 1)		N33 P34 F60 S61 W62 W68 W82 Y84
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:6r1w, PDBe:6r1w, PDBj:6r1w
PDBsum6r1w
PubMed31251063
UniProtA4TVL0

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