6bqj | pdb_00006bqj

CRYSTAL STRUCTURE OF HEPATIS C VIRUS PROTEASE (NS3) COMPLEXED WITH TRIPEPTIDIC ACYL SULFONAMIDE INHIBITOR (COMPOUND 16)

spinqualitylabelsall models 6bqj, resolution 1.69Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 6bqj is a 3 chain structure with sequence from 9hepc. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: ACT, CL, Z1B, ZN Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed The design and synthesis of potent, tripeptidic acylsulfonamide inhibitors of HCV NS3 protease that contain a difluoromethyl cyclopropyl amino acid at P1 are described. A cocrystal structure of 18 with a NS3/4A protease complex suggests the presence of a H-bond between the polarized C-H of the CHF2 moiety and the backbone carbonyl of Leu135 of the enzyme. Structure-activity relationship studies indicate that this H-bond enhances enzyme inhibitory potency by 13- and 17-fold compared to the CH3 and CF3 analogues, respectively, providing insight into the deployment of this unique amino acid. Potent Inhibitors of Hepatitis C Virus NS3 Protease: Employment of a Difluoromethyl Group as a Hydrogen-Bond Donor.,Zheng B, D'Andrea SV, Sun LQ, Wang AX, Chen Y, Hrnciar P, Friborg J, Falk P, Hernandez D, Yu F, Sheaffer AK, Knipe JO, Mosure K, Rajamani R, Good AC, Kish K, Tredup J, Klei HE, Paruchuri M, Ng A, Gao Q, Rampulla RA, Mathur A, Meanwell NA, McPhee F, Scola PM ACS Med Chem Lett. 2018 Jan 19;9(2):143-148. doi: 10.1021/acsmedchemlett.7b00503., eCollection 2018 Feb 8. PMID:29456803 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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