Structure of PDB 8hje Chain A Binding Site BS01

Receptor Information
>8hje Chain A (length=312) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPNDWRRVDGWPVGLKNVGNTCWFSAVIQSLFQLPEFRRLVLSYSLPSHT
EKRNIMFMQELQYLFALMMGSNRKFVDPSAALDLLDVSEFTHKLLDWLED
AFQLAVNVNSKSENPMVQLFYGTFLTEGVREGKPFCNNETFGQYPLQVNG
YRNLDECLEGAMVQERWFTKLPPVLTFELSRFEFNQSQPEKIHNKLEFPQ
IIYMDRYMYGRQVPYRLHAVLVHEGQANAGHYWAYIYNQPRQSWLKYNDI
SVTESSWEEVERDSYGGLRNVSAYCLMYINDKLFNMSEVEALSVELKHYI
QEDNWRFEQEVE
Ligand information
Ligand IDVIS
InChIInChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
InChIKeyBPQMGSKTAYIVFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)Nc2ccc(Cl)c(c2)c3ccccn3
OpenEye OEToolkits 2.0.5CS(=O)(=O)c1ccc(c(c1)Cl)C(=O)Nc2ccc(c(c2)c3ccccn3)Cl
FormulaC19 H14 Cl2 N2 O3 S
Name2-chloranyl-~{N}-(4-chloranyl-3-pyridin-2-yl-phenyl)-4-methylsulfonyl-benzamide
ChEMBLCHEMBL473417
DrugBankDB08828
ZINCZINC000040899447
PDB chain8hje Chain A 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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PDB8hje Structure-based discovery of potent USP28 inhibitors derived from Vismodegib.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		L180 S257 T260 H261 L264 F292 Q315 T364 E366 L367 S368 Y643 C644
Binding residue
(residue number reindexed from 1)		L31 S88 T91 H92 L95 F120 Q143 T176 E178 L179 S180 Y274 C275
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.19.12: ubiquitinyl hydrolase 1.
Gene Ontology
Molecular Function
GO:0004843 cysteine-type deubiquitinase activity
Biological Process
GO:0016579 protein deubiquitination

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Molecular Function
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Biological Process
External links
PDB RCSB:8hje, PDBe:8hje, PDBj:8hje
PDBsum8hje
PubMed37075624
UniProtQ96RU2|UBP28_HUMAN Ubiquitin carboxyl-terminal hydrolase 28 (Gene Name=USP28)

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