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Chlorine in PDB 4nat: Inhibitors of 4-Phosphopanthetheine Adenylyltransferase

Enzymatic activity of Inhibitors of 4-Phosphopanthetheine Adenylyltransferase

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

Protein crystallography data

The structure of Inhibitors of 4-Phosphopanthetheine Adenylyltransferase, PDB code: 4nat 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) 24.90 / 1.72
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 76.157, 127.283, 126.950, 90.00, 90.00, 90.00
R / Rfree (%) 22.7 / 27.7

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 6 in 4nat

Go back to Chlorine Binding Sites List in 4nat
Chlorine binding site 1 out of 6 in the Inhibitors of 4-Phosphopanthetheine Adenylyltransferase


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:44.8
occ:1.00
 CL7 A:2W5201 0.0 44.8 1.0
C26 A:2W5201 1.7 40.9 1.0
C28 A:2W5201 2.7 40.1 1.0
C25 A:2W5201 2.7 36.9 1.0
CL9 A:2W5201 3.1 50.0 1.0
O A:CYS36 3.1 27.6 1.0
CB A:PRO9 3.5 23.0 1.0
C A:CYS36 3.6 29.2 1.0
C30 A:2W5201 3.9 39.5 1.0
CB A:CYS36 3.9 31.9 0.5
N A:GLY10 4.0 22.7 1.0
CD1 A:LEU38 4.0 40.6 1.0
C24 A:2W5201 4.0 33.6 1.0
N A:VAL37 4.0 30.4 1.0
CA A:PRO9 4.0 22.1 1.0
C A:VAL37 4.1 39.6 1.0
CB A:CYS36 4.2 28.6 0.5
SG A:CYS36 4.2 30.1 0.5
CA A:VAL37 4.2 34.6 1.0
O A:GLY10 4.3 23.3 1.0
O A:VAL37 4.3 42.0 1.0
N A:LEU38 4.4 50.0 1.0
C23 A:2W5201 4.4 34.4 1.0
CA A:CYS36 4.4 27.9 0.5
CD1 A:LEU75 4.5 26.8 1.0
CA A:CYS36 4.5 26.4 0.5
C A:PRO9 4.5 23.2 1.0
CA A:GLY10 4.9 25.0 1.0
C A:GLY10 4.9 26.1 1.0
CG A:PRO9 5.0 21.5 1.0

Chlorine binding site 2 out of 6 in 4nat

Go back to Chlorine Binding Sites List in 4nat
Chlorine binding site 2 out of 6 in the Inhibitors of 4-Phosphopanthetheine Adenylyltransferase


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:50.0
occ:1.00
 CL9 A:2W5201 0.0 50.0 1.0
C28 A:2W5201 1.7 40.1 1.0
C30 A:2W5201 2.7 39.5 1.0
C26 A:2W5201 2.7 40.9 1.0
CL7 A:2W5201 3.1 44.8 1.0
SG A:CYS36 3.4 30.1 0.5
CB A:PHE71 3.6 39.1 1.0
C23 A:2W5201 4.0 34.4 1.0
C25 A:2W5201 4.0 36.9 1.0
CD1 A:LEU75 4.1 26.8 1.0
CD2 A:PHE71 4.2 40.9 1.0
CA A:LEU75 4.3 24.0 1.0
O A:PHE71 4.4 34.6 1.0
CG A:PHE71 4.4 39.1 1.0
O A:GLY73 4.4 29.8 1.0
O A:VAL37 4.5 42.0 1.0
CB A:CYS36 4.5 31.9 0.5
CA A:PHE71 4.5 37.9 1.0
C24 A:2W5201 4.5 33.6 1.0
N A:LEU75 4.5 24.8 1.0
CB A:CYS36 4.6 28.6 0.5
CB A:LEU75 4.6 25.0 1.0
N A:PHE71 4.6 36.4 1.0
C A:PHE71 4.7 35.8 1.0
CB A:TYR78 4.7 29.0 1.0
C A:LEU74 5.0 31.3 1.0

Chlorine binding site 3 out of 6 in 4nat

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Chlorine binding site 3 out of 6 in the Inhibitors of 4-Phosphopanthetheine Adenylyltransferase


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:50.0
occ:1.00
 CL7 B:2W5201 0.0 50.0 1.0
C26 B:2W5201 1.7 50.0 1.0
C25 B:2W5201 2.6 50.0 1.0
C28 B:2W5201 2.8 50.0 1.0
CL9 B:2W5201 2.9 50.0 1.0
SG B:CYS36 3.2 46.2 1.0
CB B:PHE71 3.6 45.0 1.0
O B:PHE71 3.7 50.0 1.0
C24 B:2W5201 3.9 50.0 1.0
C30 B:2W5201 4.1 47.7 1.0
CD1 B:LEU75 4.2 30.2 1.0
O B:VAL37 4.2 41.6 1.0
C B:PHE71 4.2 42.2 1.0
CD2 B:PHE71 4.3 45.6 1.0
CA B:PHE71 4.4 42.6 1.0
CG B:PHE71 4.4 40.7 1.0
CB B:CYS36 4.4 32.6 1.0
CA B:LEU75 4.5 27.5 1.0
C23 B:2W5201 4.5 49.1 1.0
C B:VAL37 4.6 37.9 1.0
O B:GLY73 4.6 35.1 1.0
CA B:LEU38 4.6 50.0 1.0
N B:PHE71 4.7 39.5 1.0
CB B:LEU75 4.7 26.3 1.0
N B:LEU75 4.8 24.8 1.0
CB B:TYR78 4.8 32.2 1.0
N B:LEU38 4.8 45.2 1.0
C B:CYS36 4.8 30.4 1.0
N B:VAL37 4.9 29.6 1.0

Chlorine binding site 4 out of 6 in 4nat

Go back to Chlorine Binding Sites List in 4nat
Chlorine binding site 4 out of 6 in the Inhibitors of 4-Phosphopanthetheine Adenylyltransferase


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:50.0
occ:1.00
 CL9 B:2W5201 0.0 50.0 1.0
C28 B:2W5201 1.8 50.0 1.0
C26 B:2W5201 2.5 50.0 1.0
CL7 B:2W5201 2.9 50.0 1.0
C30 B:2W5201 3.0 47.7 1.0
CB B:PRO9 3.5 24.0 1.0
O B:CYS36 3.5 26.6 1.0
C25 B:2W5201 3.9 50.0 1.0
N B:GLY10 4.0 26.1 1.0
C B:CYS36 4.0 30.4 1.0
CG B:LEU38 4.0 50.0 1.0
CA B:PRO9 4.1 21.9 1.0
N B:LEU38 4.1 45.2 1.0
C23 B:2W5201 4.2 49.1 1.0
C B:VAL37 4.2 37.9 1.0
CD1 B:LEU75 4.3 30.2 1.0
SG B:CYS36 4.4 46.2 1.0
CA B:LEU38 4.4 50.0 1.0
O B:GLY10 4.4 25.9 1.0
N B:VAL37 4.4 29.6 1.0
C B:PRO9 4.5 26.0 1.0
C24 B:2W5201 4.5 50.0 1.0
CB B:LEU38 4.5 50.0 1.0
CA B:VAL37 4.5 34.8 1.0
CB B:CYS36 4.5 32.6 1.0
CD1 B:LEU38 4.6 50.0 1.0
O B:VAL37 4.6 41.6 1.0
CA B:CYS36 4.9 29.5 1.0
CG B:PRO9 4.9 23.9 1.0
CA B:GLY10 4.9 25.8 1.0
C B:GLY10 5.0 26.1 1.0

Chlorine binding site 5 out of 6 in 4nat

Go back to Chlorine Binding Sites List in 4nat
Chlorine binding site 5 out of 6 in the Inhibitors of 4-Phosphopanthetheine Adenylyltransferase


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl201

b:46.3
occ:1.00
 CL7 C:2W5201 0.0 46.3 1.0
C26 C:2W5201 1.8 41.9 1.0
C28 C:2W5201 2.7 45.3 1.0
C25 C:2W5201 2.7 39.1 1.0
O C:CYS36 3.0 29.7 1.0
CL9 C:2W5201 3.1 50.0 1.0
C C:CYS36 3.5 31.4 1.0
N C:LEU38 3.6 41.7 1.0
CB C:PRO9 3.7 25.9 1.0
CA C:VAL37 3.7 38.0 1.0
C C:VAL37 3.7 38.7 1.0
N C:VAL37 3.8 35.6 1.0
N C:GLY10 3.9 28.0 1.0
CA C:PRO9 4.0 23.4 1.0
C24 C:2W5201 4.0 35.8 1.0
C30 C:2W5201 4.0 39.6 1.0
CB C:CYS36 4.1 34.4 0.5
CB C:CYS36 4.1 29.0 0.5
SG C:CYS36 4.2 30.4 0.5
O C:GLY10 4.2 29.7 1.0
CA C:LEU38 4.3 42.5 1.0
O C:VAL37 4.4 39.4 1.0
C C:PRO9 4.4 23.8 1.0
CA C:CYS36 4.5 28.9 0.5
CA C:CYS36 4.5 31.4 0.5
C23 C:2W5201 4.5 36.6 1.0
CB C:LEU38 4.6 43.5 1.0
CD1 C:LEU75 4.7 28.6 1.0
C C:GLY10 4.9 28.8 1.0
CA C:GLY10 4.9 32.0 1.0

Chlorine binding site 6 out of 6 in 4nat

Go back to Chlorine Binding Sites List in 4nat
Chlorine binding site 6 out of 6 in the Inhibitors of 4-Phosphopanthetheine Adenylyltransferase


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl201

b:50.0
occ:1.00
 CL9 C:2W5201 0.0 50.0 1.0
C28 C:2W5201 1.7 45.3 1.0
C26 C:2W5201 2.7 41.9 1.0
C30 C:2W5201 2.7 39.6 1.0
CL7 C:2W5201 3.1 46.3 1.0
SG C:CYS36 3.4 30.4 0.5
CB C:PHE71 3.9 32.7 1.0
C25 C:2W5201 4.0 39.1 1.0
C23 C:2W5201 4.0 36.6 1.0
CD2 C:PHE71 4.1 37.4 1.0
CD1 C:LEU75 4.1 28.6 1.0
CA C:LEU75 4.2 22.9 1.0
O C:PHE71 4.4 35.0 1.0
O C:GLY73 4.4 29.8 1.0
CG C:PHE71 4.4 37.5 1.0
CB C:LEU75 4.5 23.6 1.0
N C:LEU75 4.5 22.2 1.0
CB C:TYR78 4.5 28.9 1.0
O C:VAL37 4.5 39.4 1.0
C24 C:2W5201 4.5 35.8 1.0
CB C:CYS36 4.5 29.0 0.5
CA C:LEU38 4.6 42.5 1.0
CB C:CYS36 4.6 34.4 0.5
N C:LEU38 4.7 41.7 1.0
C C:VAL37 4.7 38.7 1.0
C C:PHE71 4.8 34.2 1.0
CA C:PHE71 4.8 34.4 1.0
CD1 C:LEU38 4.8 47.1 1.0
C C:LEU74 4.9 26.2 1.0
CG C:LEU75 4.9 27.9 1.0
CG C:TYR78 4.9 31.1 1.0
CB C:LEU38 5.0 43.5 1.0
N C:PHE71 5.0 36.9 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 20:36:10 2024

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