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Chlorine in PDB 4m5j: The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase

Enzymatic activity of The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase

All present enzymatic activity of The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase:
2.7.6.3;

Protein crystallography data

The structure of The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase, PDB code: 4m5j was solved by M.Yun, D.Hoagland, G.Kumar, B.Waddell, C.O.Rock, R.E.Lee, S.W.White, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.37 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 36.458, 58.264, 38.374, 90.00, 113.76, 90.00
R / Rfree (%) 16.8 / 21.3

Other elements in 4m5j:

The structure of The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase (pdb code 4m5j). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase, PDB code: 4m5j:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4m5j

Go back to Chlorine Binding Sites List in 4m5j
Chlorine binding site 1 out of 2 in the The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:50.4
occ:1.00
 N A:THR93 3.3 24.6 1.0
O A:GLY81 3.5 62.0 1.0
CA A:ARG92 3.6 21.7 1.0
OG1 A:THR93 3.7 37.3 1.0
CG2 A:THR93 3.8 25.3 1.0
CA A:ARG82 3.8 45.9 1.0
C A:ARG92 4.0 21.9 1.0
CB A:ARG92 4.0 23.2 1.0
N A:VAL83 4.1 54.3 1.0
CB A:THR93 4.2 33.1 1.0
C A:GLY81 4.2 56.2 1.0
N A:ARG82 4.3 46.0 1.0
CA A:THR93 4.3 22.8 1.0
O A:PRO91 4.4 22.9 1.0
C A:ARG82 4.5 47.8 1.0
CD1 A:LEU11 4.5 39.2 1.0
CB A:ARG82 4.7 43.4 1.0
N A:ARG92 4.8 21.4 1.0
CG A:ARG82 4.9 42.0 1.0
O A:VAL83 4.9 61.1 1.0

Chlorine binding site 2 out of 2 in 4m5j

Go back to Chlorine Binding Sites List in 4m5j
Chlorine binding site 2 out of 2 in the The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl306

b:32.6
occ:1.00
 NZ A:LYS119 3.3 33.3 1.0
CG A:ASP139 3.3 38.4 1.0
OD1 A:ASP139 3.3 29.5 1.0
N A:ASP139 3.5 28.7 1.0
OD2 A:ASP139 3.7 42.4 1.0
CB A:ASP139 3.7 33.6 1.0
CB A:PHE137 3.7 24.9 1.0
CE A:LYS119 3.8 34.9 1.0
CD A:PRO138 3.8 28.8 1.0
CG A:PRO114 3.8 24.6 1.0
N A:PRO138 4.0 27.9 1.0
CB A:PRO138 4.2 29.8 1.0
CA A:ASP139 4.3 30.5 1.0
CG A:PRO138 4.3 28.8 1.0
CD2 A:PHE137 4.3 27.2 1.0
C A:PRO138 4.4 25.8 1.0
CG A:PHE137 4.4 22.9 1.0
CA A:PRO138 4.4 27.4 1.0
CD A:PRO114 4.5 30.2 1.0
C A:PHE137 4.5 23.9 1.0
CB A:PRO114 4.7 25.9 1.0
CA A:PHE137 4.7 23.1 1.0

Reference:

M.K.Yun, D.Hoagland, G.Kumar, M.B.Waddell, C.O.Rock, R.E.Lee, S.W.White. The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase. Bioorg.Med.Chem. V. 22 2157 2014.
ISSN: ISSN 0968-0896
PubMed: 24613625
DOI: 10.1016/J.BMC.2014.02.022
Page generated: Sun Jul 21 19:34:47 2024

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