Chlorine in PDB 7kdr: Crystal Structure of Escherichia Coli Hppk in Complex with Bisubstrate Inhibitor Hp-75

All present enzymatic activity of Crystal Structure of Escherichia Coli Hppk in Complex with Bisubstrate Inhibitor Hp-75:
2.7.6.3;

The structure of Crystal Structure of Escherichia Coli Hppk in Complex with Bisubstrate Inhibitor Hp-75, PDB code: 7kdr was solved by G.X.Shaw, G.Shi, X.Ji, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.97 / 1.49
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	61.446, 42.797, 56.283, 90.00, 101.54, 90.00
R / Rfree (%)	16.2 / 20.1

The binding sites of Chlorine atom in the Crystal Structure of Escherichia Coli Hppk in Complex with Bisubstrate Inhibitor Hp-75 (pdb code 7kdr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Escherichia Coli Hppk in Complex with Bisubstrate Inhibitor Hp-75, PDB code: 7kdr:

Chlorine binding site 1 out of 1 in the Crystal Structure of Escherichia Coli Hppk in Complex with Bisubstrate Inhibitor Hp-75


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Escherichia Coli Hppk in Complex with Bisubstrate Inhibitor Hp-75 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:20.3 occ:1.00 H A:ASP139 2.6 19.7 1.0 HD2 A:PRO138 2.7 15.9 1.0 HZ3 A:LYS119 2.8 38.8 1.0 HB3 A:PHE137 2.8 15.4 1.0 HG2 A:PRO114 2.9 18.6 1.0 O A:HOH529 2.9 35.0 1.0 O A:HOH534 3.1 20.4 1.0 HB3 A:ASP139 3.2 23.4 1.0 N A:ASP139 3.4 16.4 1.0 HE3 A:LYS119 3.4 33.5 1.0 HB2 A:PRO138 3.4 20.2 1.0 NZ A:LYS119 3.5 32.3 1.0 HZ1 A:LYS119 3.5 38.8 1.0 CD A:PRO138 3.5 13.3 1.0 CG A:ASP139 3.6 23.9 1.0 OD1 A:ASP139 3.6 21.9 1.0 CB A:ASP139 3.7 19.5 1.0 CB A:PHE137 3.7 12.8 1.0 HD2 A:PHE137 3.8 21.5 1.0 N A:PRO138 3.8 13.9 1.0 CG A:PRO114 3.8 15.5 1.0 CE A:LYS119 3.9 27.9 1.0 HB2 A:PHE137 4.0 15.4 1.0 OD2 A:ASP139 4.0 27.7 1.0 CB A:PRO138 4.1 16.8 1.0 HG2 A:PRO138 4.1 18.9 1.0 CA A:ASP139 4.2 19.0 1.0 O A:HOH393 4.2 44.3 1.0 CG A:PRO138 4.2 15.8 1.0 HD2 A:PRO114 4.2 23.4 1.0 HE2 A:LYS119 4.2 33.5 1.0 C A:PRO138 4.2 16.9 1.0 HZ2 A:LYS119 4.2 38.8 1.0 CA A:PRO138 4.3 12.6 1.0 HG3 A:PRO114 4.3 18.6 1.0 HD3 A:PRO138 4.3 15.9 1.0 CD2 A:PHE137 4.3 17.9 1.0 C A:PHE137 4.4 17.7 1.0 CG A:PHE137 4.4 15.2 1.0 HB2 A:PRO114 4.5 15.2 1.0 CD A:PRO114 4.5 19.4 1.0 HB2 A:ASP139 4.6 23.4 1.0 CA A:PHE137 4.7 14.6 1.0 CB A:PRO114 4.7 12.7 1.0 HA A:ASP139 4.7 22.8 1.0 HD3 A:PRO114 4.8 23.4 1.0 HA A:PHE137 4.9 17.6 1.0 HG22 A:VAL105 5.0 24.2 1.0 HB3 A:PRO138 5.0 20.2 1.0

G.Shi, G.X.Shaw, F.Zhu, S.G.Tarasov, X.Ji. Bisubstrate Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase: Transition State Analogs For High Affinity Binding. Bioorg.Med.Chem. 15847 2020.
ISSN: ESSN 1464-3391
PubMed: 33199204
DOI: 10.1016/J.BMC.2020.115847