Structure of PDB 8roy Chain A Binding Site BS01

Receptor Information
>8roy Chain A (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EHVLKQLERVKISGQLSPRLFRKLPPRVCVSLKNIVDEGHIFLGFSKCGR
YVLSYTSSFYIYHLYWWEFNVHSKLKLVRQVRLFQDEEIYSDLYLTVCEW
PSDASKVIVFGFNNHRDIYVSTVAVPPPGCLRHGFMLHTKYQVVYPFPTF
QPAFQLKKDQVVLLNTSYSLVACAVSVHSFCQILYVVTDLRGRNLRPMRQ
YLTVEQLTLDFEYVINEVIRHDATWGHQFCSFSDYDIVILEVCPETNQVL
INIGLLLLPKTYHTSLKVAWDLNTGIFETVSVGDLTEVVWSSYRKSCVDM
VMKWLVPESSGRYVNRMTNLADSERYTWIVL
Ligand information
Ligand IDA1H18
InChIInChI=1S/C21H22Cl2N4O5S/c1-11-9-16(32-19(11)21(29)27-7-5-12(6-8-27)20(28)24-2)33(30,31)26-15-4-3-13(22)17-14(23)10-25-18(15)17/h3-4,9-10,12,25-26H,5-8H2,1-2H3,(H,24,28)
InChIKeyIUAIKPCCBLHWMQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(oc1C(=O)N2CCC(CC2)C(=O)NC)S(=O)(=O)Nc3ccc(c4c3[nH]cc4Cl)Cl
CACTVS 3.385CNC(=O)C1CCN(CC1)C(=O)c2oc(cc2C)[S](=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34
FormulaC21 H22 Cl2 N4 O5 S
Name1-[5-[[3,4-bis(chloranyl)-1~{H}-indol-7-yl]sulfamoyl]-3-methyl-furan-2-yl]carbonyl-~{N}-methyl-piperidine-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8roy Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8roy Optimization of Potent Ligands for the E3 Ligase DCAF15 and Evaluation of Their Use in Heterobifunctional Degraders.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		Q232 A234 C555 V556
Binding residue
(residue number reindexed from 1)		Q151 A153 C297 V298
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0036094 small molecule binding
GO:0046872 metal ion binding
Biological Process
GO:0000209 protein polyubiquitination
GO:0002376 immune system process
GO:0016567 protein ubiquitination
GO:0032814 regulation of natural killer cell activation
Cellular Component
GO:0080008 Cul4-RING E3 ubiquitin ligase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8roy, PDBe:8roy, PDBj:8roy
PDBsum8roy
PubMed38513086
UniProtQ66K64|DCA15_HUMAN DDB1- and CUL4-associated factor 15 (Gene Name=DCAF15)

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