Structure of PDB 5qiu Chain A Binding Site BS01

Receptor Information
>5qiu Chain A (length=225) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FNLISEKCDILSILRDHPENRIYRRKIEELSKRFTAIRKTKGDRNCFYRA
LGYSYLESLLGKSREIFKFKERVLQTPNDLLAAGFEEHKFRNFFNAFYSV
VELVEKDGSVSSLLKVFNDQSASDHIVQFLRLLTSAFIRNRADFFRHFID
EEMDIKDFCTHEVEPMATECDHIQITALSQALSIALQVEYVDEMDTALNH
HVFPEAATPSVYLLYKTSHYNILYA
Ligand information
Ligand IDJ5M
InChIInChI=1S/C12H10F3NO/c1-9(17)16-7-3-5-10-4-2-6-11(8-10)12(13,14)15/h2,4,6,8H,7H2,1H3,(H,16,17)
InChIKeyUYLIEUNFURJQLH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CC(=O)NCC#Cc1cccc(c1)C(F)(F)F
ACDLabs 12.01CC(=O)NCC#Cc1cccc(C(F)(F)F)c1
FormulaC12 H10 F3 N O
NameN-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide
ChEMBL
DrugBank
ZINC
PDB chain5qiu Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5qiu Covalent fragment group deposition
Resolution1.56 Å
Binding residue
(original residue number in PDB)		G47 R49 C51 T222 H224
Binding residue
(residue number reindexed from 1)		G42 R44 C46 T217 H219
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.19.12: ubiquitinyl hydrolase 1.
Gene Ontology
Molecular Function
GO:0004843 cysteine-type deubiquitinase activity
GO:0005515 protein binding
GO:0008234 cysteine-type peptidase activity
GO:0016787 hydrolase activity
GO:0043130 ubiquitin binding
Biological Process
GO:0006508 proteolysis
GO:0016579 protein deubiquitination
GO:0035871 protein K11-linked deubiquitination
GO:0070536 protein K63-linked deubiquitination
GO:0071108 protein K48-linked deubiquitination
GO:2000780 negative regulation of double-strand break repair
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5qiu, PDBe:5qiu, PDBj:5qiu
PDBsum5qiu
PubMed
UniProtQ96DC9|OTUB2_HUMAN Ubiquitin thioesterase OTUB2 (Gene Name=OTUB2)

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