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Chlorine in PDB 5ets: S. Aureus 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase Complexed with Ampcpp and Inhibitor at 1.95 Angstrom Resolution

Enzymatic activity of S. Aureus 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase Complexed with Ampcpp and Inhibitor at 1.95 Angstrom Resolution

All present enzymatic activity of S. Aureus 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase Complexed with Ampcpp and Inhibitor at 1.95 Angstrom Resolution:
2.7.6.3;

Protein crystallography data

The structure of S. Aureus 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase Complexed with Ampcpp and Inhibitor at 1.95 Angstrom Resolution, PDB code: 5ets was solved by M.L.Dennis, T.S.Peat, J.D.Swarbrick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.90 / 1.95
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 47.790, 68.580, 52.990, 90.00, 105.94, 90.00
R / Rfree (%) 18.9 / 21.8

Other elements in 5ets:

The structure of S. Aureus 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase Complexed with Ampcpp and Inhibitor at 1.95 Angstrom Resolution also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms
Sodium (Na) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the S. Aureus 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase Complexed with Ampcpp and Inhibitor at 1.95 Angstrom Resolution (pdb code 5ets). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the S. Aureus 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase Complexed with Ampcpp and Inhibitor at 1.95 Angstrom Resolution, PDB code: 5ets:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5ets

Go back to Chlorine Binding Sites List in 5ets
Chlorine binding site 1 out of 2 in the S. Aureus 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase Complexed with Ampcpp and Inhibitor at 1.95 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of S. Aureus 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase Complexed with Ampcpp and Inhibitor at 1.95 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:16.2
occ:1.00
 CL1 B:5RX202 0.0 16.2 1.0
C7 B:5RX202 1.7 15.1 1.0
C4 B:5RX202 2.7 16.6 1.0
C3 B:5RX202 2.7 14.3 1.0
C B:GLY90 3.4 7.9 1.0
N B:PRO91 3.4 7.4 1.0
ND2 B:ASN11 3.5 5.8 1.0
CG B:GLN51 3.5 7.8 1.0
O B:GLY90 3.5 7.9 1.0
OE1 B:GLN51 3.6 8.5 1.0
CD B:GLN51 3.7 8.0 1.0
CA B:PRO91 3.7 7.5 1.0
CB B:GLN51 3.8 7.6 1.0
C2 B:5RX202 4.0 17.8 1.0
C1 B:5RX202 4.0 15.5 1.0
CA B:GLY90 4.0 7.9 1.0
CD B:PRO91 4.1 7.8 1.0
CG B:PRO91 4.3 7.8 1.0
CG B:ASN11 4.4 5.9 1.0
OD1 B:ASN11 4.4 5.8 1.0
CD2 B:TYR48 4.5 9.8 1.0
CZ B:PHE54 4.5 7.8 1.0
NE2 B:GLN51 4.5 8.0 1.0
CB B:PRO91 4.5 7.4 1.0
NE B:ARG92 4.6 9.4 1.0
C5 B:5RX202 4.6 15.9 1.0
N B:GLY90 4.7 8.0 1.0
CE1 B:PHE54 4.8 7.7 1.0
C B:PRO91 4.8 7.2 1.0
CE2 B:TYR48 4.9 10.2 1.0
CD B:ARG92 5.0 9.2 1.0

Chlorine binding site 2 out of 2 in 5ets

Go back to Chlorine Binding Sites List in 5ets
Chlorine binding site 2 out of 2 in the S. Aureus 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase Complexed with Ampcpp and Inhibitor at 1.95 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of S. Aureus 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase Complexed with Ampcpp and Inhibitor at 1.95 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:18.0
occ:1.00
 CL1 A:5RX202 0.0 18.0 1.0
C7 A:5RX202 1.8 17.8 1.0
C4 A:5RX202 2.7 17.2 1.0
C3 A:5RX202 2.7 17.0 1.0
C A:GLY90 3.3 7.7 1.0
N A:PRO91 3.4 7.7 1.0
CG A:GLN51 3.4 10.3 1.0
O A:GLY90 3.4 6.7 1.0
ND2 A:ASN11 3.5 5.5 1.0
OE1 A:GLN51 3.6 11.5 1.0
CD A:GLN51 3.6 11.2 1.0
CA A:PRO91 3.6 7.5 1.0
CB A:GLN51 3.7 10.2 1.0
CA A:GLY90 3.9 8.4 1.0
CD A:PRO91 4.0 7.5 1.0
C2 A:5RX202 4.0 16.9 1.0
C1 A:5RX202 4.0 18.9 1.0
CG A:PRO91 4.2 7.6 1.0
NE2 A:GLN51 4.4 12.3 1.0
CG A:ASN11 4.4 5.8 1.0
OD1 A:ASN11 4.5 6.5 1.0
CZ A:PHE54 4.5 5.9 1.0
CB A:PRO91 4.5 7.7 1.0
NE A:ARG92 4.5 10.4 1.0
C5 A:5RX202 4.6 17.8 1.0
N A:GLY90 4.6 9.6 1.0
CD2 A:TYR48 4.6 11.9 1.0
C A:PRO91 4.8 7.4 1.0
CE1 A:PHE54 4.8 5.9 1.0
CD A:ARG92 5.0 9.2 1.0

Reference:

M.L.Dennis, N.P.Pitcher, M.D.Lee, A.J.Debono, Z.C.Wang, J.R.Harjani, R.Rahmani, B.Cleary, T.S.Peat, J.B.Baell, J.D.Swarbrick. Structural Basis For the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase From Staphylococcus Aureus and Escherichia Coli. J.Med.Chem. V. 59 5248 2016.
ISSN: ISSN 0022-2623
PubMed: 27094768
DOI: 10.1021/ACS.JMEDCHEM.6B00002
Page generated: Fri Jul 26 07:32:07 2024

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