Structure of PDB 1r3n Chain G Binding Site BS03

Receptor Information

>1r3n Chain G (length=430) Species: 4934 (Lachancea kluyveri)

APLSIASGRLNQTILETGSQFGGVARWGQESHEFGMRRLAGTALDGAMRD
WFTNECESLGCKVKVDKIGNMFAVYPGKNGGKPTATGSHLDTQPEAGKYD
GILGVLAGLEVLRTFKDNNYVPNYDVCVVVWFNEEGARFARSCTGSSVWS
HDLSLEEAYGLMSVGEDKPESVYDSLKNIGYIGDTPASYKENEIDAHFEL
HIEQGPILEDENKAIGIVTGVQAYNWQKVTVHGVGAHAGTTPWRLRKDAL
LMSSKMIVAASEIAQRHNGLFTCGIIDAKPYSVNIIPGEVSFTLDFRHPS
DDVLATMLKEAAAEFDRLIKINDGGALSYESETLQVSPAVNFHEVCIECV
SRSAFAQFKKDQVRQIWSGAGHDSCQTAPHVPTSMIFIPSKDGLSHNYYE
YSSPEEIENGFKVLLQAIINYDNYRVIRGH

Ligand information

• Ligand ID: BIB
• InChI: InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1
• InChIKey: QCHPKSFMDHPSNR-VKHMYHEASA-M
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(CN)C(=O)[O-]
  CACTVS 3.341: C[C@@H](CN)C([O-])=O
  OpenEye OEToolkits 1.5.0: C[C@@H](CN)C(=O)[O-]
  ACDLabs 10.04: [O-]C(=O)C(C)CN
  CACTVS 3.341: C[CH](CN)C([O-])=O
• Formula: C4 H8 N O2
• Name: BETA-AMINO ISOBUTYRATE
• PDB chain: 1r3n Chain G Residue 8502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1r3n Yeast beta-Alanine Synthase Shares a Structural Scaffold and Origin with Dizinc-dependent Exopeptidases
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): H262 N309
• Binding residue (residue number reindexed from 1): H237 N284
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 3.5.1.6: beta-ureidopropionase.

Gene Ontology

Molecular Function

• GO:0003837 beta-ureidopropionase activity
• GO:0016787 hydrolase activity
• GO:0016813 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amidines
• GO:0046872 metal ion binding

External links

• PDB: RCSB:1r3n, PDBe:1r3n, PDBj:1r3n
• PDBsum: 1r3n
• PubMed: 14534321
• UniProt: Q96W94