Summary for 4OEX
| Entry DOI | 10.2210/pdb4oex/pdb |
| Related | 4OEW |
| Descriptor | cGMP-specific 3',5'-cyclic phosphodiesterase, 6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, ZINC ION, ... (5 entities in total) |
| Functional Keywords | hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor |
| Biological source | Homo sapiens (human) |
| Total number of polymer chains | 1 |
| Total formula weight | 40601.33 |
| Authors | Chen, T.T.,Ren, J.,Xu, Y.C. (deposition date: 2014-01-14, release date: 2015-04-01, Last modification date: 2024-02-28) |
| Primary citation | Ren, J.,He, Y.,Chen, W.,Chen, T.,Wang, G.,Wang, Z.,Xu, Z.,Luo, X.,Zhu, W.,Jiang, H.,Shen, J.,Xu, Y. Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors. J.Med.Chem., 57:3588-3593, 2014 Cited by PubMed Abstract: The significance of halogen bonding in protein-ligand interactions has been recognized recently. We present here the first comprehensive thermodynamic and structural characterization of halogen bonding in PDE5-inhibitor interactions. ITC studies reveal that binding strength of the halogen bonding between chlorine, bromine, and iodine of inhibitor and the protein is -1.57, -3.09, and -5.59 kJ/mol, respectively. The halogens interact with the designed residue Y612 and an unexpected buried water molecule. PubMed: 24702184DOI: 10.1021/jm5002315 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.14 Å) |
Structure validation
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