Zinc in PDB 2pgq: Human Thrombin Mutant C191A-C220A in Complex with the Inhibitor Ppack

All present enzymatic activity of Human Thrombin Mutant C191A-C220A in Complex with the Inhibitor Ppack:
3.4.21.5;

The structure of Human Thrombin Mutant C191A-C220A in Complex with the Inhibitor Ppack, PDB code: 2pgq was solved by L.A.Bush-Pelc, F.Marino, Z.Chen, A.O.Pineda, F.S.Mathews, E.Di Cera, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.59 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.945, 75.327, 80.984, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 22.2

The binding sites of Zinc atom in the Human Thrombin Mutant C191A-C220A in Complex with the Inhibitor Ppack (pdb code 2pgq). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc where determined in the Human Thrombin Mutant C191A-C220A in Complex with the Inhibitor Ppack, PDB code: 2pgq:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in the Human Thrombin Mutant C191A-C220A in Complex with the Inhibitor Ppack


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Thrombin Mutant C191A-C220A in Complex with the Inhibitor Ppack within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn501 b:33.0 occ:1.00 OD2 A:ASP1A 2.0 34.4 1.0 NZ A:LYS9 2.0 32.3 1.0 NE2 B:HIS119 2.2 23.3 1.0 O A:HOH365 2.6 49.3 1.0 CG A:ASP1A 2.7 31.3 1.0 OD1 A:ASP1A 2.7 41.1 1.0 CE1 B:HIS119 2.9 21.8 1.0 CE A:LYS9 3.0 33.2 1.0 CD2 B:HIS119 3.3 26.3 1.0 O A:HOH175 3.5 34.2 1.0 CB A:ASP1A 4.1 31.7 1.0 ND1 B:HIS119 4.2 26.2 1.0 O A:HOH285 4.3 46.8 1.0 CG B:HIS119 4.3 17.5 1.0 CD A:LYS9 4.3 37.4 1.0 O A:ASP1A 4.4 30.5 1.0 O A:LEU3 4.7 26.2 1.0 CG A:PRO5 4.9 24.4 1.0

Zinc binding site 2 out of 3 in the Human Thrombin Mutant C191A-C220A in Complex with the Inhibitor Ppack


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Human Thrombin Mutant C191A-C220A in Complex with the Inhibitor Ppack within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn504 b:28.7 occ:1.00 O A:HOH366 1.8 27.1 1.0 OD2 A:ASP14L 2.0 30.9 1.0 O A:HOH337 2.1 35.4 1.0 CG A:ASP14L 2.8 32.3 1.0 OD1 A:ASP14L 2.9 40.8 1.0 CG A:GLU14H 3.3 33.3 1.0 O A:HOH363 3.5 24.9 1.0 CD A:GLU14H 3.6 45.6 1.0 OE2 A:GLU14H 3.8 53.8 1.0 O A:HOH330 3.8 33.2 1.0 CB A:ASP14L 4.2 29.6 1.0 OE1 A:GLU14H 4.3 46.8 1.0 O A:HOH354 4.6 44.0 1.0 CB A:GLU14H 4.8 22.5 1.0

Zinc binding site 3 out of 3 in the Human Thrombin Mutant C191A-C220A in Complex with the Inhibitor Ppack


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Human Thrombin Mutant C191A-C220A in Complex with the Inhibitor Ppack within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn502 b:37.5 occ:1.00 O B:HOH625 2.0 36.2 1.0 OE1 B:GLU77 2.1 36.6 1.0 CD2 B:HIS71 2.1 21.6 1.0 O B:HOH751 2.3 37.1 1.0 OE2 B:GLU77 2.7 39.6 1.0 CD B:GLU77 2.8 31.6 1.0 CG B:HIS71 3.0 25.6 1.0 NE2 B:HIS71 3.2 34.2 1.0 CB B:HIS71 3.4 25.3 1.0 O B:HOH676 3.6 89.5 1.0 O B:HOH668 4.0 23.8 1.0 ND1 B:HIS71 4.2 33.7 1.0 CG B:GLU77 4.2 33.7 1.0 CG2 B:ILE79 4.3 30.7 1.0 CE1 B:HIS71 4.3 23.6 1.0 O B:HOH766 4.8 40.1 1.0 CB B:GLU77 4.8 27.5 1.0 CA B:HIS71 4.8 30.6 1.0 CD1 B:ILE24 4.8 35.6 1.0 CG1 B:ILE24 4.9 32.5 1.0 CG2 B:ILE24 4.9 26.9 1.0 CG1 B:ILE79 5.0 28.0 1.0 CB B:ILE79 5.0 25.9 1.0

L.A.Bush-Pelc, F.Marino, Z.Chen, A.O.Pineda, F.S.Mathews, E.Di Cera. Important Role of the Cys-191 Cys-220 Disulfide Bond in Thrombin Function and Allostery J.Biol.Chem. V. 282 27165 2007.
ISSN: ISSN 0021-9258
PubMed: 17636263
DOI: 10.1074/JBC.M703202200