2RFH

Crystal Structure Analysis of CPA-2-benzyl-3-nitropropanoic acid complex

Summary for 2RFH

Entry DOI	10.2210/pdb2rfh/pdb
Descriptor	Carboxypeptidase A1, ZINC ION, (2R)-2-benzyl-3-nitropropanoic acid, ... (4 entities in total)
Functional Keywords	protein-inhibitor complex, carboxypeptidase, hydrolase
Biological source	Bos taurus (Bovine)
Total number of polymer chains	1
Total formula weight	34720.03
Authors	Wang, S.-F.,Zeng, Z.-H. (deposition date: 2007-09-29, release date: 2008-04-22, Last modification date: 2011-07-13)
Primary citation	Wang, S.-H.,Wang, S.-F.,Xuan, W.,Zeng, Z.-H.,Jin, J.-Y.,Ma, J.,Tian, G.R. Nitro as a novel zinc-binding group in the inhibition of carboxypeptidase A Bioorg.Med.Chem., 16:3596-3601, 2008 Cited by PubMed Abstract: 2-Substituted 3-nitropropanoic acids were designed and synthesized as inhibitors against carboxypeptidase A (CPA). (R)-2-Benzyl- 3-nitropropanoic acid showed a potent inhibition against CPA (K(i)=0.15 microM). X-ray crystallography discloses that the nitro group well mimics the transition state occurred in the hydrolysis catalyzed by CPA, that is, an O,O'-bidentate coordination to the zinc ion and the two respective hydrogen bonds with Glu-270 and Arg-127. Because the nitro group is a planar species, we proposed (R)-2-benzyl-3-nitropropanoic acid as a pseudo-transition-state analog inhibitor against CPA. PubMed: 18289863 DOI: 10.1016/j.bmc.2008.02.010 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.7 Å)

Structure validation