Structure of PDB 5qio Chain A Binding Site BS01

Receptor Information
>5qio 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 IDJ4Y
InChIInChI=1S/C12H13ClN2O2/c13-7-11(16)14-15-12(17)10-6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,16)(H,15,17)/t9-,10+/m1/s1
InChIKeyMDZKSIJGAAFPGQ-ZJUUUORDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385ClCC(=O)NNC(=O)[C@H]1C[C@@H]1c2ccccc2
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@H]2C[C@@H]2C(=O)NNC(=O)CCl
ACDLabs 12.01N(NC(=O)C1C(C1)c2ccccc2)C(CCl)=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)C2CC2C(=O)NNC(=O)CCl
CACTVS 3.385ClCC(=O)NNC(=O)[CH]1C[CH]1c2ccccc2
FormulaC12 H13 Cl N2 O2
Name(1S,2S)-N'-(chloroacetyl)-2-phenylcyclopropane-1-carbohydrazide
ChEMBL
DrugBank
ZINCZINC000000059015
PDB chain5qio Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5qio Covalent fragment group deposition
Resolution1.46 Å
Binding residue
(original residue number in PDB)		G47 R49 C51 E174 S223 H224
Binding residue
(residue number reindexed from 1)		G42 R44 C46 E169 S218 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:5qio, PDBe:5qio, PDBj:5qio
PDBsum5qio
PubMed
UniProtQ96DC9|OTUB2_HUMAN Ubiquitin thioesterase OTUB2 (Gene Name=OTUB2)

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