Structure of PDB 5xu8 Chain A Binding Site BS01

Receptor Information
>5xu8 Chain A (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGLAGLRNLGNTCFMNSILQCLSNTRELRDYCLQRLYMRDLHHGSNAHTA
LVEEFAKLIQTIWTSSPNDVVSPSEFKTQIQRYAPRFVGYNQQDAQEFLR
FLLDGLHNEVNRVNLDHLPDDEKGRQMWRKYLEREDSRIGDLFVGQLKSS
LTCTDCGYCSTVFDPFWDLSLPIAKRGYPEVTLMDCMRLFTKEDVLDGDE
KPTCCRCRGRKRCIKKFSIQRFPKILVLHLKRFSESRIRTSKLTTFVNFP
LRDLDLREFASENTNHAVYNLYAVSNHSGTTMGGHYTAYCRSPGTGEWHT
FNDSSVTPMSSSQVRTSDAYLLFYELA
Ligand information
Ligand IDDX4
InChIInChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
InChIKeyWYWHKKSPHMUBEB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04S=C1c2ncnc2N=C(N1)N
CACTVS 3.341NC1=Nc2[nH]cnc2C(=S)N1
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)C(=S)NC(=N2)N
FormulaC5 H5 N5 S
Name2-amino-1,9-dihydro-6H-purine-6-thione
ChEMBLCHEMBL727
DrugBankDB00352
ZINCZINC000006382803
PDB chain5xu8 Chain A Residue 701 [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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PDB5xu8 6-Thioguanine is a noncompetitive and slow binding inhibitor of human deubiquitinating protease USP2
Resolution1.81 Å
Binding residue
(original residue number in PDB)		L269 C276 N279 S280 Q283 Y558 T559 A560 F573 D575
Binding residue
(residue number reindexed from 1)		L6 C13 N16 S17 Q20 Y286 T287 A288 F301 D303
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:5xu8, PDBe:5xu8, PDBj:5xu8
PDBsum5xu8
PubMed29449607
UniProtO75604|UBP2_HUMAN Ubiquitin carboxyl-terminal hydrolase 2 (Gene Name=USP2)

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