Structure of PDB 2efu Chain C Binding Site BS01

Receptor Information

>2efu Chain C (length=361) Species: 529 (Brucella anthropi)

DLNNAIQGILDDHVARGVVGVSLALCLPGEETSLYQSGYADKFNKMPMTG
DHLFRIASCTKSFIATGLHLLVQDGTVDLDEPITRWFPDLPKAAQMPVRI
LLNHRSGLPDFETSMPMISDKSWTAQEIVDFSFRHGVQKEPWHGMEYSNT
GYVLAGMIIAHETGKPYSDHLRSRIFAPLGMKDTWVGTHETFPIEREARG
YMHAAADDENPQWDVSGAGDPVDGVWDSTEWFPLSGANAAGDMVSTPRDI
VKFLNALFDGRILDQKRLWEMKDNIKPAFFPGSNTVANGHGLLLMRYGSS
ELKGHLGQIPGHTSIMGRDEETGAALMLIQNSGAGDFESFYLKGVNEPVD
RVLEAIKNSRS

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 C Residue 2003

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): S60 E114 F234 G309 Q310
• Binding residue (residue number reindexed from 1): S58 E112 F232 G307 Q308
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): S60 K63 D112 E114 I120 Y149 S150 V155 S218 G313
• Catalytic site (residue number reindexed from 1): S58 K61 D110 E112 I118 Y147 S148 V153 S216 G311

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