Structure of PDB 8ood Chain A Binding Site BS02

Receptor Information
>8ood Chain A (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FRPISVFREANEDESGFTCCAFSARERFLMLGTCTGQLKLYNVFSGQEEA
SYNCHNSAITHLEPSRDGSLLLTSATWSQPLSALWGMKSVFDMKHSFTED
HYVEFSKHSQDRVIGTKGDIAHIYDIQTGNKLLTLFNPDLANNYKRNCAT
FNPTDDLVLNDGVLWDVRSALAIHKFDKFNMNISGVFHPNGLEVIINTEI
WDLRTFHLLHTVPALDQCRVVFNHTGTVMYGAMLQAMKSPFGSSFRTFNA
TDYKPIATIDVKRNIFDLCTDTKDCYLAVIENQGSMDALNMDTVCRLYEV
Ligand information
Ligand IDVY3
InChIInChI=1S/C42H62ClN7O8/c1-33(51)45-15-21-54-23-25-56-27-29-58-31-30-57-28-26-55-24-22-53-20-10-39(52)50-18-16-49(17-19-50)36-8-9-37-38(32-36)47-41(48-40(37)46-14-13-44)42(11-2-3-12-42)34-4-6-35(43)7-5-34/h4-9,32H,2-3,10-31,44H2,1H3,(H,45,51)(H,46,47,48)
InChIKeyDKUYAWVMZOOWFE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N1CCN(CC1)c2ccc3c(NCCN)nc(nc3c2)C4(CCCC4)c5ccc(Cl)cc5
OpenEye OEToolkits 2.0.7CC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N1CCN(CC1)c2ccc3c(c2)nc(nc3NCCN)C4(CCCC4)c5ccc(cc5)Cl
FormulaC42 H62 Cl N7 O8
Name~{N}-[2-[2-[2-[2-[2-[2-[3-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamide
ChEMBL
DrugBank
ZINC
PDB chain8ood Chain A Residue 1509 [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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PDB8ood Reinstating targeted protein degradation with DCAF1 PROTACs in CRBN PROTAC resistant settings
Resolution1.497 Å
Binding residue
(original residue number in PDB)		T1097 A1137 T1139 H1140 T1155 W1156 H1180 R1225 C1227 R1298 L1313 M1326 P1329 F1330 F1355 D1356
Binding residue
(residue number reindexed from 1)		T18 A58 T60 H61 T76 W77 H101 R146 C148 R219 L234 M237 P240 F241 F266 D267
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Biological Process
GO:0016567 protein ubiquitination

View graph for
Biological Process
External links
PDB RCSB:8ood, PDBe:8ood, PDBj:8ood
PDBsum8ood
PubMed
UniProtQ9Y4B6|DCAF1_HUMAN DDB1- and CUL4-associated factor 1 (Gene Name=DCAF1)

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