Structure of PDB 2efu Chain F Binding Site BS01

Receptor Information

>2efu Chain F (length=330) Species: 529 (Brucella anthropi)

LNNAIQGILDDHVARGVVGVSLALCLPGEETSLYQSGYADKMPMTGDHLF
RIASCTKSFIATGLHLLVQDGTVDLDEPITRWFPDLPKAAQMPVRILLNH
RSGLPDFETSMPMISDKSWTAQEIVDFSFRHGVQKEPWHGMEYSNTGYVL
AGMIIAHETGKPYSDHLRSRIFAPLGMKDTWVGTHETFPIEREARGYMHW
DSTEWFPLSGANAAGDMVSTPRDIVKFLNALFDGRILDQKRLWEMKDNIK
PAFFPGSNTVANGHGLLLMRYGSSELKGHLGQIPGHTSIMGRDEETGAAL
MLIQNSGAGDFESFYLKGVNEPVDRVLEAI

Ligand information

• Ligand ID: PHE
• InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
• InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
• SMILES:
  CACTVS 3.341: N[CH](Cc1ccccc1)C(O)=O
  CACTVS 3.341: N[C@@H](Cc1ccccc1)C(O)=O
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)CC(C(=O)O)N
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)C[C@@H](C(=O)O)N
  ACDLabs 10.04: O=C(O)C(N)Cc1ccccc1
• Formula: C9 H11 N O2
• Name: PHENYLALANINE
• ChEMBL: CHEMBL301523
• DrugBank: DB00120
• ZINC: ZINC000000105196
• PDB chain: 2efu Chain F Residue 2006

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2efu Structures of D-amino-acid amidase complexed with L-phenylalanine and with L-phenylalanine amide: insight into the D-stereospecificity of D-amino-acid amidase from Ochrobactrum anthropi SV3.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): F234 A239 Q310 P312
• Binding residue (residue number reindexed from 1): F206 A211 Q282 P284
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): S60 K63 D112 E114 I120 Y149 S150 V155 G313
• Catalytic site (residue number reindexed from 1): S54 K57 D106 E108 I114 Y143 S144 V149 G285

Gene Ontology

Molecular Function

• GO:0008233 peptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:2efu, PDBe:2efu, PDBj:2efu
• PDBsum: 2efu
• PubMed: 18323628
• UniProt: Q9LCC8