Structure of PDB 8p1p Chain B Binding Site BS01

Receptor Information
>8p1p Chain B (length=425) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNDWRRVDGWPVGLKNVGNTCWFSAVIQSLFQLPEFRRLVLSYSLPLENC
RSHTEKRNIMFMQELQYLFALMMGSNRKFVDPSAALDLLKQDVSEFTHKL
LDWLEDAFQLAVNVNSHKSENPMVQLFYGTFLTEGVREGKPFCNNETFGQ
YPLQVNGYRNLDECLEGAMVEVKYGQERWFTKLPPVLTFELSRFEFEKIH
NKLEFPQIIYMDRYMYRSKELIRNKRECIRKLKEEIKILQQKLERYVKYG
SGPARFPLPDMLKYVIEFASTKRTVTDEEINFVKTCLQRWRSEIEQDIQD
LKTCIASTTQTIEQMYCDPLLRQVPYRLHAVLVHEGQANAGHYWAYIYNQ
PRQSWLKYNDISVTESSWEEVERDSYGGLRNVSAYCLMYINDKLPYSEVE
ALSVELKHYIQEDNWRFEQEVEEWE
Ligand information
Ligand IDWF0
InChIInChI=1S/C17H16BrF4NO2/c18-13-2-4-16(12(8-13)9-23-5-6-24)25-10-11-1-3-15(19)14(7-11)17(20,21)22/h1-4,7-8,23-24H,5-6,9-10H2
InChIKeyITHSFXDGKQYOED-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1COc2ccc(cc2CNCCO)Br)C(F)(F)F)F
CACTVS 3.385OCCNCc1cc(Br)ccc1OCc2ccc(F)c(c2)C(F)(F)F
FormulaC17 H16 Br F4 N O2
Name2-[[5-bromanyl-2-[[4-fluoranyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
ChEMBL
DrugBank
ZINC
PDB chain8p1p Chain B Residue 801 [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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PDB8p1p Differential Oligomerization of the Deubiquitinases USP25 and USP28 Regulates Their Activities.
Resolution2.76 Å
Binding residue
(original residue number in PDB)		H261 L264 D265 M288 F292 Y293 Q315 T364 E366 C644 M646
Binding residue
(residue number reindexed from 1)		H98 L101 D102 M123 F127 Y128 Q150 T188 E190 C386 M388
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.19.12: ubiquitinyl hydrolase 1.
External links
PDB RCSB:8p1p, PDBe:8p1p, PDBj:8p1p
PDBsum8p1p
PubMed
UniProtQ96RU2|UBP28_HUMAN Ubiquitin carboxyl-terminal hydrolase 28 (Gene Name=USP28)

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