Structure of PDB 2pfe Chain A Binding Site BS01

Receptor Information

>2pfe Chain A (length=186) Species: 269800 (Thermobifida fusca YX)

AAIIGGNPYYFGNYRCSIGFSVRQGSQTGFATAGHCGSTGTRVSSPSGTV
AGSYFPGRDMGWVRITSADTVTPLVNRYNGGTVTVTGSQEAATGSSVCRS
GATTGWRCGTIQSKNQTVRYAEGTVTGLTRTTACAEGGDSGGPWLTGSQA
QGVTSGGTGDCRSGGITFFQPINPLLSYFGLQLVTG

Ligand information

• Ligand ID: AES
• InChI: InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
• InChIKey: MGSKVZWGBWPBTF-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=S(F)(=O)c1ccc(cc1)CCN
  OpenEye OEToolkits 1.7.6: c1cc(ccc1CCN)S(=O)(=O)F
  CACTVS 3.370: NCCc1ccc(cc1)[S](F)(=O)=O
• Formula: C8 H10 F N O2 S
• Name: 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE;
  AEBSF
• ChEMBL: CHEMBL1096339
• DrugBank: DB07347
• ZINC: ZINC000008034834
• PDB chain: 2pfe Chain A Residue 1002

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2pfe Mesophile versus Thermophile: Insights Into the Structural Mechanisms of Kinetic Stability
• Resolution: 1.436 Å
• Binding residue (original residue number in PDB): A190 D194 S195 T213 S214 G215 G218
• Binding residue (residue number reindexed from 1): A135 D139 S140 T154 S155 G156 G159
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H57 D102 G193 S195 S214
• Catalytic site (residue number reindexed from 1): H35 D59 G138 S140 S155

Gene Ontology

Molecular Function

• GO:0004252 serine-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:2pfe, PDBe:2pfe, PDBj:2pfe
• PDBsum: 2pfe
• PubMed: 17543987
• UniProt: Q47SP5