Structure of PDB 8uxs Chain B Binding Site BS01

Receptor Information
>8uxs Chain B (length=323) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPAERSGHVAVSDGRHMFVWGGYKSNDFYLPREELWIYNMETGRWKKINT
EGDVPPSMSGSCAVCVDRVLYLFGGHHSRGNTNKFYMLDSRVLQWERIDC
QGIPPSSKDKLGVWVYKNKLIFFGGYGYLPEDKVLGTFEFDETSFWNSSH
PRGWNDHVHILDTETFTWSQPITTGKAPSPRAAHACATVGNRGFVFGGRY
RDARMNDLHYLNLDTWEWNELIPQGICPVGRSWHSLTPVSSDHLFLFGGF
TTDKQPLSDAWTYCISKNEWIQFNHPYTEKPRLWHTACASDEGEVIVFGG
CANNLLVHHRAAHSNEILIFSVQ
Ligand information
Ligand IDXU8
InChIInChI=1S/C18H24N4O3S/c1-18(2,3)14-6-4-13(5-7-14)11-26-12-16(23)19-8-15-9-22(21-20-15)10-17(24)25/h4-7,9H,8,10-12H2,1-3H3,(H,19,23)(H,24,25)
InChIKeyHCTZVVOCYIXIAH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)c1ccc(CSCC(=O)NCc2cn(CC(O)=O)nn2)cc1
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)CSCC(=O)NCc2cn(nn2)CC(=O)O
ACDLabs 12.01OC(=O)Cn1cc(CNC(=O)CSCc2ccc(cc2)C(C)(C)C)nn1
FormulaC18 H24 N4 O3 S
Name{4-[(2-{[(4-tert-butylphenyl)methyl]sulfanyl}acetamido)methyl]-1H-1,2,3-triazol-1-yl}acetic acid
ChEMBL
DrugBank
ZINC
PDB chain8uxs Chain B Residue 401 [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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PDB8uxs KLHDC2 ubiquitin ligase in complex with a novel small-molecule
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y50 D60 K147 Y163 A219 R236 R241 S269 W270 L342 H345
Binding residue
(residue number reindexed from 1)		Y23 D27 K110 Y126 A182 R199 R204 S232 W233 L305 H308
Annotation score1
External links
PDB RCSB:8uxs, PDBe:8uxs, PDBj:8uxs
PDBsum8uxs
PubMed
UniProtQ9Y2U9|KLDC2_HUMAN Kelch domain-containing protein 2 (Gene Name=KLHDC2)

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