Structure of PDB 3i3t Chain A Binding Site BS02

Receptor Information

>3i3t Chain A (length=303) Species: 9606 (Homo sapiens)

HVGLRNLGNTCFLNAVLQCLSSTRPLRDFCLRRDFRQEVQELTEAFADVI
GALWHPDSCEAVNPTRFRAVFQKYVPSFSGYSQQDAQEFLKLLMERLHLE
INRRLSDDDRANLMWKRYLEREDSKIVDLFVGQLKSCLKCQACGYRSTTF
EVFCDLSLPIPKVSLRDCFNLFTKEEELESENAPVCDRCRQKTRSTKKLT
VQRFPRILVLHLNRFSASRGSIKKSSVGVDFPLQRLSLGDFASSPVYQLY
ALCNHSGSVHYGHYTALCRCQTGWHVYNDSRVSPVSENQVASSEGYVLFY
QLM

Ligand information

• Ligand ID: NEH
• InChI: InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3
• InChIKey: QUSNBJAOOMFDIB-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: CCN
  ACDLabs 10.04: NCC
• Formula: C2 H7 N
• Name: ETHANAMINE
• ChEMBL: CHEMBL14449
• PDB chain: 3i3t Chain B Residue 76

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3i3t A strategy for modulation of enzymes in the ubiquitin system.
• Resolution: 2.59 Å
• Binding residue (original residue number in PDB): N219 C221
• Binding residue (residue number reindexed from 1): N9 C11
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): N216 C221 H518 N533
• Catalytic site (residue number reindexed from 1): N6 C11 H263 N278
• 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

External links

• PDB: RCSB:3i3t, PDBe:3i3t, PDBj:3i3t
• PDBsum: 3i3t
• PubMed: 23287719
• UniProt: Q9UK80|UBP21_HUMAN Ubiquitin carboxyl-terminal hydrolase 21 (Gene Name=USP21)