Zinc in PDB 5epn: Crystal Structure of Hcv NS3/4A Protease in Complex with 5172-MCP1P3 (Mk-5172 P1-P3 Macrocyclic Analogue)

The structure of Crystal Structure of Hcv NS3/4A Protease in Complex with 5172-MCP1P3 (Mk-5172 P1-P3 Macrocyclic Analogue), PDB code: 5epn was solved by D.I.Soumana, N.K.Yilmaz, A.Ali, K.L.Prachanronarong, C.Aydin, C.A.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.300, 58.510, 60.130, 90.00, 90.00, 90.00
R / Rfree (%)	15.2 / 19.9

The binding sites of Zinc atom in the Crystal Structure of Hcv NS3/4A Protease in Complex with 5172-MCP1P3 (Mk-5172 P1-P3 Macrocyclic Analogue) (pdb code 5epn). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Crystal Structure of Hcv NS3/4A Protease in Complex with 5172-MCP1P3 (Mk-5172 P1-P3 Macrocyclic Analogue), PDB code: 5epn:

Zinc binding site 1 out of 1 in the Crystal Structure of Hcv NS3/4A Protease in Complex with 5172-MCP1P3 (Mk-5172 P1-P3 Macrocyclic Analogue)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Hcv NS3/4A Protease in Complex with 5172-MCP1P3 (Mk-5172 P1-P3 Macrocyclic Analogue) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1201 b:17.9 occ:1.00 ND1 A:HIS1149 2.1 19.8 1.0 SG A:CYS1097 2.3 10.9 1.0 SG A:CYS1099 2.4 19.7 1.0 SG A:CYS1145 2.4 11.6 1.0 HB2 A:HIS1149 2.6 14.8 1.0 HB2 A:CYS1099 3.0 12.9 1.0 CG A:HIS1149 3.0 15.3 1.0 CE1 A:HIS1149 3.1 19.9 1.0 CB A:HIS1149 3.2 14.8 1.0 HB3 A:CYS1145 3.2 12.9 1.0 CB A:CYS1099 3.2 12.9 1.0 H A:CYS1099 3.3 13.8 1.0 CB A:CYS1145 3.3 12.9 1.0 HA A:CYS1097 3.3 12.3 1.0 CB A:CYS1097 3.4 10.0 1.0 HE1 A:HIS1149 3.4 19.9 1.0 HB2 A:CYS1097 3.4 10.0 1.0 HB2 A:CYS1145 3.4 12.9 1.0 H A:THR1098 3.6 14.2 1.0 HB3 A:HIS1149 3.7 14.8 1.0 HB3 A:ALA1147 3.7 14.7 1.0 CA A:CYS1097 3.8 12.3 1.0 H A:HIS1149 3.9 14.2 1.0 N A:CYS1099 3.9 13.8 1.0 HB3 A:CYS1099 4.0 12.9 1.0 CD2 A:HIS1149 4.1 16.9 1.0 NE2 A:HIS1149 4.2 20.1 1.0 N A:THR1098 4.2 14.2 1.0 HB3 A:CYS1097 4.2 10.0 1.0 CA A:CYS1099 4.2 13.4 1.0 H A:ALA1147 4.4 17.5 1.0 CA A:HIS1149 4.4 12.7 1.0 C A:CYS1097 4.5 15.7 1.0 N A:HIS1149 4.5 14.2 1.0 CB A:ALA1147 4.7 14.7 1.0 HA A:CYS1099 4.7 13.4 1.0 HD2 A:PRO1146 4.7 13.8 1.0 H A:CYS1145 4.7 11.5 1.0 CA A:CYS1145 4.7 14.3 1.0 HG22 A:VAL1151 4.8 8.6 1.0 HB2 A:ALA1147 5.0 14.7 1.0 HD2 A:HIS1149 5.0 16.9 1.0 HE2 A:HIS1149 5.0 20.1 1.0

D.I.Soumana, N.Kurt Yilmaz, K.L.Prachanronarong, C.Aydin, A.Ali, C.A.Schiffer. Structural and Thermodynamic Effects of Macrocyclization in Hcv NS3/4A Inhibitor Mk-5172. Acs Chem.Biol. V. 11 900 2016.
ISSN: ESSN 1554-8937
PubMed: 26682473
DOI: 10.1021/ACSCHEMBIO.5B00647