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Chlorine in PDB 4nah: Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat)

Enzymatic activity of Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat)

All present enzymatic activity of Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat):
2.7.7.3;

Protein crystallography data

The structure of Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat), PDB code: 4nah was solved by S.D.Lahiri, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.70 / 2.38
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 68.476, 105.360, 79.980, 90.00, 94.69, 90.00
R / Rfree (%) 21.6 / 29.2

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat) (pdb code 4nah). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat), PDB code: 4nah:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in 4nah

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Chlorine binding site 1 out of 12 in the Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:50.0
occ:1.00
 CL7 A:2VJ202 0.0 50.0 1.0
C25 A:2VJ202 1.8 49.6 1.0
C24 A:2VJ202 2.7 49.9 1.0
C26 A:2VJ202 2.7 48.6 1.0
CL8 A:2VJ202 3.1 50.0 1.0
C4 A:2VJ202 3.5 38.4 1.0
C5 A:2VJ202 3.7 42.4 1.0
S29 A:2VJ202 3.7 50.0 1.0
CB C:PRO9 3.9 24.6 1.0
C21 A:2VJ202 4.0 44.7 1.0
C23 A:2VJ202 4.0 48.7 1.0
N C:GLY10 4.1 29.5 1.0
O A:HOH301 4.1 50.0 1.0
O C:HOH302 4.2 46.4 1.0
CG C:LEU38 4.2 50.0 1.0
C3 A:2VJ202 4.3 34.4 1.0
CD2 C:LEU38 4.4 50.0 1.0
CA C:GLY10 4.5 31.5 1.0
N6 A:2VJ202 4.5 36.8 1.0
C22 A:2VJ202 4.5 43.4 1.0
C C:PRO9 4.6 26.6 1.0
CA C:PRO9 4.8 25.3 1.0
C C:GLY10 4.8 33.1 1.0
C2 A:2VJ202 4.8 34.3 1.0
CB C:LEU38 4.9 50.0 1.0
O C:GLY10 4.9 37.0 1.0
CG C:PRO9 4.9 24.6 1.0
CD2 C:LEU75 5.0 41.2 1.0

Chlorine binding site 2 out of 12 in 4nah

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Chlorine binding site 2 out of 12 in the Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:50.0
occ:1.00
 CL8 A:2VJ202 0.0 50.0 1.0
C24 A:2VJ202 1.7 49.9 1.0
C25 A:2VJ202 2.6 49.6 1.0
C23 A:2VJ202 2.7 48.7 1.0
CL7 A:2VJ202 3.1 50.0 1.0
O C:CYS36 3.6 44.7 1.0
CB C:PRO9 3.7 24.6 1.0
SG C:CYS36 3.7 50.0 1.0
N C:LEU38 3.9 50.0 1.0
C C:CYS36 3.9 41.5 1.0
C22 A:2VJ202 3.9 43.4 1.0
C26 A:2VJ202 3.9 48.6 1.0
C C:VAL37 3.9 48.3 1.0
CB C:CYS36 4.0 42.4 1.0
N C:GLY10 4.1 29.5 1.0
N C:VAL37 4.2 43.4 1.0
CA C:PRO9 4.3 25.3 1.0
CA C:VAL37 4.3 44.2 1.0
CA C:LEU38 4.3 50.0 1.0
CD1 C:LEU75 4.4 37.0 1.0
O C:VAL37 4.4 50.0 1.0
CB C:LEU38 4.4 50.0 1.0
C21 A:2VJ202 4.4 44.7 1.0
CG C:LEU38 4.4 50.0 1.0
O C:GLY10 4.5 37.0 1.0
CA C:CYS36 4.6 41.5 1.0
C C:PRO9 4.7 26.6 1.0

Chlorine binding site 3 out of 12 in 4nah

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Chlorine binding site 3 out of 12 in the Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl203

b:50.0
occ:1.00
 CL7 A:2VJ203 0.0 50.0 1.0
C25 A:2VJ203 1.8 37.2 1.0
C24 A:2VJ203 2.7 36.4 1.0
C26 A:2VJ203 2.7 34.4 1.0
SG A:CYS36 2.8 33.1 0.5
CL8 A:2VJ203 2.9 41.0 1.0
CB A:PHE71 3.8 34.6 1.0
O A:VAL37 3.8 42.6 1.0
O A:PHE71 3.9 31.5 1.0
C23 A:2VJ203 4.0 34.1 1.0
C21 A:2VJ203 4.0 32.4 1.0
C A:VAL37 4.1 37.5 1.0
CB A:CYS36 4.1 30.2 0.5
CB A:CYS36 4.1 30.2 0.5
CA A:LEU38 4.1 43.1 1.0
N A:LEU38 4.2 41.4 1.0
CD1 A:LEU75 4.2 33.0 1.0
CD2 A:PHE71 4.5 38.0 1.0
C A:PHE71 4.5 31.8 1.0
N A:PHE71 4.5 33.6 1.0
C22 A:2VJ203 4.5 33.3 1.0
CA A:PHE71 4.6 32.7 1.0
N A:VAL37 4.6 34.8 1.0
CB A:LEU38 4.6 45.9 1.0
O A:GLY73 4.6 30.5 1.0
CG A:PHE71 4.6 35.9 1.0
C A:CYS36 4.8 31.1 1.0
CD1 A:LEU38 4.8 50.0 1.0
CA A:VAL37 4.9 36.9 1.0
CA A:LEU75 4.9 26.4 1.0

Chlorine binding site 4 out of 12 in 4nah

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Chlorine binding site 4 out of 12 in the Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl203

b:41.0
occ:1.00
 CL8 A:2VJ203 0.0 41.0 1.0
C24 A:2VJ203 1.7 36.4 1.0
C25 A:2VJ203 2.6 37.2 1.0
C23 A:2VJ203 2.8 34.1 1.0
CL7 A:2VJ203 2.9 50.0 1.0
O A:CYS36 3.0 31.8 1.0
C A:CYS36 3.4 31.1 1.0
SG A:CYS36 3.5 33.1 0.5
N A:LEU38 3.5 41.4 1.0
C A:VAL37 3.6 37.5 1.0
N A:VAL37 3.6 34.8 1.0
CA A:VAL37 3.6 36.9 1.0
CB A:PRO9 3.6 21.4 1.0
N A:GLY10 3.8 23.6 1.0
CB A:CYS36 3.9 30.2 0.5
CB A:CYS36 3.9 30.2 0.5
C26 A:2VJ203 3.9 34.4 1.0
CA A:PRO9 4.0 21.8 1.0
C22 A:2VJ203 4.1 33.3 1.0
O A:VAL37 4.2 42.6 1.0
CA A:LEU38 4.3 43.1 1.0
O A:GLY10 4.3 26.2 1.0
CA A:CYS36 4.3 30.5 0.5
CA A:CYS36 4.4 30.5 0.5
C A:PRO9 4.4 21.9 1.0
CB A:LEU38 4.5 45.9 1.0
C21 A:2VJ203 4.5 32.4 1.0
CD1 A:LEU75 4.6 33.0 1.0
CA A:GLY10 4.8 25.2 1.0
C A:GLY10 4.8 26.8 1.0

Chlorine binding site 5 out of 12 in 4nah

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Chlorine binding site 5 out of 12 in the Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:50.0
occ:1.00
 CL7 B:2VJ202 0.0 50.0 1.0
C25 B:2VJ202 1.7 38.3 1.0
C26 B:2VJ202 2.7 36.5 1.0
C24 B:2VJ202 2.7 40.1 1.0
CL8 B:2VJ202 3.0 45.5 1.0
SG B:CYS36 3.4 50.0 1.0
O B:PHE71 3.7 38.0 1.0
CB B:PHE71 3.7 40.3 1.0
O B:VAL37 3.8 39.5 1.0
C21 B:2VJ202 3.9 36.0 1.0
C23 B:2VJ202 4.0 36.5 1.0
C B:VAL37 4.0 38.4 1.0
CA B:LEU38 4.0 36.8 1.0
N B:LEU38 4.1 37.3 1.0
CD2 B:PHE71 4.2 50.0 1.0
O B:GLY73 4.3 42.0 1.0
CB B:LEU38 4.3 36.1 1.0
CD1 B:LEU75 4.4 24.6 1.0
CG B:PHE71 4.5 46.6 1.0
C B:PHE71 4.5 40.9 1.0
C22 B:2VJ202 4.5 37.0 1.0
CA B:PHE71 4.6 40.6 1.0
CA B:LEU75 4.6 27.9 1.0
N B:VAL37 4.7 36.0 1.0
CB B:CYS36 4.7 40.0 1.0
CD1 B:LEU38 4.7 35.5 1.0
N B:PHE71 4.8 38.0 1.0
CB B:LEU75 4.9 26.0 1.0
CA B:VAL37 4.9 34.2 1.0
N B:LEU75 4.9 30.2 1.0
C20 B:2VJ202 5.0 30.6 1.0

Chlorine binding site 6 out of 12 in 4nah

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Chlorine binding site 6 out of 12 in the Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:45.5
occ:1.00
 CL8 B:2VJ202 0.0 45.5 1.0
C24 B:2VJ202 1.8 40.1 1.0
C25 B:2VJ202 2.6 38.3 1.0
C23 B:2VJ202 2.8 36.5 1.0
CL7 B:2VJ202 3.0 50.0 1.0
O B:CYS36 3.2 36.5 1.0
CB B:PRO9 3.4 22.4 1.0
C B:CYS36 3.5 36.4 1.0
CA B:VAL37 3.6 34.2 1.0
C B:VAL37 3.6 38.4 1.0
N B:LEU38 3.6 37.3 1.0
N B:VAL37 3.6 36.0 1.0
C26 B:2VJ202 3.9 36.5 1.0
SG B:CYS36 4.0 50.0 1.0
CA B:PRO9 4.0 22.4 1.0
N B:GLY10 4.0 23.1 1.0
C22 B:2VJ202 4.1 37.0 1.0
CB B:CYS36 4.2 40.0 1.0
O B:VAL37 4.2 39.5 1.0
O B:GLY10 4.4 23.0 1.0
CA B:LEU38 4.4 36.8 1.0
CA B:CYS36 4.4 35.8 1.0
C B:PRO9 4.5 22.4 1.0
CB B:LEU38 4.5 36.1 1.0
C21 B:2VJ202 4.5 36.0 1.0
CD1 B:LEU75 4.6 24.6 1.0
CG B:PRO9 4.8 23.8 1.0
CA B:GLY10 5.0 24.0 1.0
C B:GLY10 5.0 23.6 1.0

Chlorine binding site 7 out of 12 in 4nah

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Chlorine binding site 7 out of 12 in the Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl202

b:50.0
occ:1.00
 CL7 D:2VJ202 0.0 50.0 1.0
C25 D:2VJ202 1.8 48.6 1.0
C26 D:2VJ202 2.8 46.2 1.0
C24 D:2VJ202 2.8 46.0 1.0
CL8 D:2VJ202 3.3 49.5 1.0
S29 D:2VJ202 3.5 50.0 1.0
N D:GLY10 3.8 26.5 1.0
CA D:GLY10 4.0 26.7 1.0
C5 D:2VJ202 4.0 33.0 1.0
C4 D:2VJ202 4.1 31.5 1.0
C21 D:2VJ202 4.1 46.4 1.0
C23 D:2VJ202 4.1 43.8 1.0
C D:GLY10 4.3 28.5 1.0
CB D:PRO9 4.4 24.4 1.0
C D:PRO9 4.5 23.5 1.0
O D:GLY10 4.5 31.4 1.0
C22 D:2VJ202 4.6 43.2 1.0
C30 D:2VJ202 4.8 50.0 1.0
N D:SER11 4.8 29.7 1.0
CB D:LEU38 4.8 44.6 1.0
CA D:PRO9 4.9 23.8 1.0
N6 D:2VJ202 5.0 30.5 1.0

Chlorine binding site 8 out of 12 in 4nah

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Chlorine binding site 8 out of 12 in the Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl202

b:49.5
occ:1.00
 CL8 D:2VJ202 0.0 49.5 1.0
C24 D:2VJ202 1.7 46.0 1.0
C23 D:2VJ202 2.7 43.8 1.0
C25 D:2VJ202 2.8 48.6 1.0
O D:CYS36 3.1 38.0 1.0
CL7 D:2VJ202 3.3 50.0 1.0
C D:CYS36 3.4 34.0 1.0
CB D:PRO9 3.5 24.4 1.0
N D:VAL37 3.6 35.0 1.0
CA D:VAL37 3.6 36.2 1.0
N D:GLY10 3.7 26.5 1.0
C D:VAL37 3.7 39.8 1.0
CA D:PRO9 3.8 23.8 1.0
CB D:CYS36 3.8 36.6 0.5
N D:LEU38 4.0 40.9 1.0
C22 D:2VJ202 4.0 43.2 1.0
CB D:CYS36 4.0 18.0 0.5
C26 D:2VJ202 4.0 46.2 1.0
C D:PRO9 4.2 23.5 1.0
O D:VAL37 4.2 43.0 1.0
CA D:CYS36 4.3 35.7 0.5
CA D:CYS36 4.3 18.1 0.5
SG D:CYS36 4.3 19.6 0.5
CD1 D:LEU75 4.5 34.1 1.0
C21 D:2VJ202 4.5 46.4 1.0
O D:GLY10 4.5 31.4 1.0
CA D:LEU38 4.7 45.1 1.0
CA D:GLY10 4.7 26.7 1.0
CB D:LEU38 4.8 44.6 1.0
CG D:PRO9 4.9 24.1 1.0
C D:GLY10 5.0 28.5 1.0

Chlorine binding site 9 out of 12 in 4nah

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Chlorine binding site 9 out of 12 in the Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat) within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl202

b:50.0
occ:1.00
 CL7 F:2VJ202 0.0 50.0 1.0
C25 F:2VJ202 1.8 50.0 1.0
C26 F:2VJ202 2.7 46.8 1.0
C24 F:2VJ202 2.8 50.0 1.0
O E:HOH301 3.2 49.4 1.0
CL8 F:2VJ202 3.3 50.0 1.0
C4 F:2VJ202 3.3 36.3 1.0
S29 F:2VJ202 3.4 50.0 1.0
C5 F:2VJ202 3.5 37.7 1.0
CB E:PRO9 3.7 31.2 1.0
C21 F:2VJ202 4.0 44.9 1.0
C23 F:2VJ202 4.1 47.7 1.0
N E:GLY10 4.2 40.4 1.0
C3 F:2VJ202 4.2 37.6 1.0
N6 F:2VJ202 4.3 35.2 1.0
C22 F:2VJ202 4.5 46.8 1.0
CD2 E:LEU75 4.5 40.2 1.0
CG E:PRO9 4.6 31.5 1.0
C E:PRO9 4.6 36.9 1.0
CA E:PRO9 4.6 32.6 1.0
C2 F:2VJ202 4.8 40.4 1.0
CA E:GLY10 4.9 44.2 1.0
N8 F:2VJ202 4.9 36.7 1.0
O E:GLY10 4.9 48.3 1.0
C7 F:2VJ202 5.0 37.3 1.0
C30 F:2VJ202 5.0 50.0 1.0

Chlorine binding site 10 out of 12 in 4nah

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Chlorine binding site 10 out of 12 in the Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (Ppat) within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl202

b:50.0
occ:1.00
 CL8 F:2VJ202 0.0 50.0 1.0
C24 F:2VJ202 1.7 50.0 1.0
C23 F:2VJ202 2.6 47.7 1.0
C25 F:2VJ202 2.8 50.0 1.0
O E:CYS36 3.2 50.0 1.0
CL7 F:2VJ202 3.3 50.0 1.0
CB E:PRO9 3.3 31.2 1.0
C E:CYS36 3.6 50.0 1.0
CA E:PRO9 3.7 32.6 1.0
SG E:CYS36 3.7 50.0 1.0
N E:VAL37 3.8 50.0 1.0
C E:VAL37 3.9 49.7 1.0
N E:GLY10 3.9 40.4 1.0
C22 F:2VJ202 3.9 46.8 1.0
CA E:VAL37 3.9 50.0 1.0
C26 F:2VJ202 4.0 46.8 1.0
N E:LEU38 4.1 50.0 1.0
CB E:CYS36 4.2 48.4 1.0
O E:VAL37 4.2 50.0 1.0
O E:GLY10 4.2 48.3 1.0
CD1 E:LEU75 4.3 41.2 1.0
C E:PRO9 4.3 36.9 1.0
C21 F:2VJ202 4.5 44.9 1.0
CA E:CYS36 4.5 49.5 1.0
CG E:PRO9 4.7 31.5 1.0
CA E:LEU38 4.7 50.0 1.0
CB E:LEU38 4.8 50.0 1.0
N E:PRO9 4.9 31.6 1.0
CD2 E:LEU75 5.0 40.2 1.0

Reference:

B.L.De Jonge, G.K.Walkup, S.D.Lahiri, H.Huynh, G.Neckermann, L.Utley, T.J.Nash, J.Brock, M.San Martin, A.Kutschke, M.Johnstone, V.Laganas, L.Hajec, R.F.Gu, H.Ni, B.Chen, K.Hutchings, E.Holt, D.Mckinney, N.Gao, S.Livchak, J.Thresher. Discovery of Inhibitors of 4'-Phosphopantetheine Adenylyltransferase (Ppat) to Validate Ppat As A Target For Antibacterial Therapy. Antimicrob.Agents Chemother. V. 57 6005 2013.
ISSN: ISSN 0066-4804
PubMed: 24041904
DOI: 10.1128/AAC.01661-13
Page generated: Sun Jul 21 20:35:02 2024

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