Structure of PDB 1xrn Chain A Binding Site BS01

Receptor Information

>1xrn Chain A (length=290) Species: 2303 (Thermoplasma acidophilum)

ECIENYAKVNGIYIYYKLCKAPEEKAKLMTMHGGPGMSHDYLLSLRDMTK
EGITVLFYDQFGCGRSEEPDQSKFTIDYGVEEAEALRSKLFGNEKVFLMG
SSYGGALALAYAVKYQDHLKGLIVSGGLSSVPLTVKEMNRLIDELPAKYR
DAIKKYGSSGSYENPEYQEAVNYFYHQHLLRSEDWPPEVLKSLEYAERRN
VYRIMNGPNQFTITGTIKDWDITDKISAIKIPTLITVGEYDEVTPNVARV
IHEKIAGSELHVFRDCSHLTMWEDREGYNKLLSDFILKHL

Ligand information

• Ligand ID: ALA
• InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
• InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C(=O)O)N
  CACTVS 3.341: C[CH](N)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)C
  CACTVS 3.341: C[C@H](N)C(O)=O
  OpenEye OEToolkits 1.5.0: C[C@@H](C(=O)O)N
• Formula: C3 H7 N O2
• Name: ALANINE
• ChEMBL: CHEMBL279597
• DrugBank: DB00160
• ZINC: ZINC000004658553
• PDB chain: 1xrn Chain A Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1xrn X-ray snapshots of peptide processing in mutants of tricorn-interacting factor F1 from Thermoplasma acidophilum
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): G37 S105 L131 M141 I216
• Binding residue (residue number reindexed from 1): G34 S102 L128 M138 I213
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): G37 S105 Y106 D244 H271
• Catalytic site (residue number reindexed from 1): G34 S102 Y103 D241 H268
• Enzyme Commision number: 3.4.11.5: prolyl aminopeptidase.

Gene Ontology

Molecular Function

• GO:0004177 aminopeptidase activity
• GO:0008233 peptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:1xrn, PDBe:1xrn, PDBj:1xrn
• PDBsum: 1xrn
• PubMed: 15994304
• UniProt: P96084|PIP_THEAC Proline iminopeptidase (Gene Name=pip)