Structure of PDB 8rox Chain A Binding Site BS01

Receptor Information
>8rox Chain A (length=322) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HVLKQLERVKISGQLSPRLFRKLPPRVCVSLKNIVDEDAGHIFLGFSKCG
RYVLSYTSSFYIYHLYWWEFNVHSKLKLVRQVRLFQDEEIYSDLYLTVCE
WPSDASKVIVFGFNTENHRDIYVSTVAVPPPDPNAQCLRHGFMLHTKYQV
VYPFPTFQPAFQLKKDQVVLLNTSYSLVACAVSVHSFCQILVVTDLRGRN
LRPMRQYLTVEQLTLDFEYVINEVIRHDATWGHQFCSFSDYDIVILEVCP
ETNQVLINIGLLPKTYHTSLKVAWDLNTFETVSVGDLTSGSVWSSYRKSC
VDMVMKWLVPESSGRYVNRMTN
Ligand information
Ligand IDA1H17
InChIInChI=1S/C16H15Cl2N3O4S/c1-8-6-12(25-15(8)16(22)21(2)3)26(23,24)20-11-5-4-9(17)13-10(18)7-19-14(11)13/h4-7,19-20H,1-3H3
InChIKeyXQZSOWNOTOQJFP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)C(=O)c1oc(cc1C)[S](=O)(=O)Nc2ccc(Cl)c3c(Cl)c[nH]c23
OpenEye OEToolkits 2.0.7Cc1cc(oc1C(=O)N(C)C)S(=O)(=O)Nc2ccc(c3c2[nH]cc3Cl)Cl
FormulaC16 H15 Cl2 N3 O4 S
Name5-[[3,4-bis(chloranyl)-1~{H}-indol-7-yl]sulfamoyl]-~{N},~{N},3-trimethyl-furan-2-carboxamide;
ethane
ChEMBL
DrugBank
ZINC
PDB chain8rox 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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PDB8rox Optimization of Potent Ligands for the E3 Ligase DCAF15 and Evaluation of Their Use in Heterobifunctional Degraders.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		T230 Q232 A234 F235
Binding residue
(residue number reindexed from 1)		T156 Q158 A160 F161
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:8rox, PDBe:8rox, PDBj:8rox
PDBsum8rox
PubMed38513086
UniProtQ66K64|DCA15_HUMAN DDB1- and CUL4-associated factor 15 (Gene Name=DCAF15)

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