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Chlorine in PDB 6t38: Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor

Enzymatic activity of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor

All present enzymatic activity of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor:
2.7.7.24;

Protein crystallography data

The structure of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor, PDB code: 6t38 was solved by M.S.Alphey, G.Xiao, J.N.Westwood, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.09 / 2.15
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 70.450, 90.890, 97.421, 90.00, 95.43, 90.00
R / Rfree (%) 21.2 / 24.3

Other elements in 6t38:

The structure of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor also contains other interesting chemical elements:

Bromine (Br) 5 atoms

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 14;

Binding sites:

The binding sites of Chlorine atom in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor (pdb code 6t38). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 14 binding sites of Chlorine where determined in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor, PDB code: 6t38:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 14 in 6t38

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Chlorine binding site 1 out of 14 in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:35.3
occ:1.00
 N A:GLY109 3.5 30.9 1.0
N A:ASP110 3.6 32.8 1.0
CA A:GLY109 3.6 32.2 1.0
NZ A:LYS25 3.7 50.1 1.0
OD1 A:ASP110 3.8 32.6 1.0
CG A:ASP110 3.8 35.2 1.0
O A:LEU8 3.8 24.7 1.0
N A:GLY10 3.9 32.9 1.0
CE A:LYS25 3.9 50.0 1.0
C A:GLY109 3.9 32.8 1.0
CA A:ALA9 4.0 27.3 1.0
CB A:ASP110 4.1 33.6 1.0
OD2 A:ASP110 4.2 40.0 1.0
C A:ALA9 4.3 29.3 1.0
CA A:ASP110 4.5 32.5 1.0
C A:LEU108 4.6 28.8 1.0
C A:LEU8 4.7 24.1 1.0
CA A:GLY10 4.8 35.8 1.0
N A:ALA9 4.9 25.7 1.0
O A:GLY10 4.9 40.0 1.0
O A:GLY109 4.9 37.3 1.0
CB A:ALA9 5.0 26.8 1.0

Chlorine binding site 2 out of 14 in 6t38

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Chlorine binding site 2 out of 14 in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:14.0
occ:1.00
 N D:GLY220 3.2 14.6 1.0
O A:HOH461 3.4 17.1 1.0
CD2 A:HIS116 3.5 20.4 1.0
CA D:GLY218 3.6 14.7 1.0
N D:ARG219 3.6 14.8 1.0
C D:GLY218 3.7 14.5 1.0
O A:HOH428 3.7 14.9 1.0
CA D:GLY220 3.8 14.8 1.0
CB A:HIS116 3.9 20.2 1.0
CA A:HIS116 4.0 20.2 1.0
CG A:HIS116 4.0 20.4 1.0
C20 A:MBK301 4.0 21.8 1.0
C D:ARG219 4.3 14.8 1.0
CG D:ARG219 4.3 15.4 1.0
O D:GLY218 4.4 14.6 1.0
CA D:ARG219 4.5 15.1 1.0
N D:GLY218 4.7 14.9 1.0
N5 A:MBK301 4.7 27.0 1.0
NE2 A:HIS116 4.7 20.4 1.0
N A:ASP117 4.8 22.9 1.0
C D:GLY220 4.8 15.0 1.0
N A:HIS116 4.9 19.0 1.0
C19 A:MBK301 4.9 21.0 1.0
N3 A:MBK301 4.9 20.6 1.0
C A:HIS116 5.0 21.3 1.0

Chlorine binding site 3 out of 14 in 6t38

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Chlorine binding site 3 out of 14 in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl306

b:12.1
occ:1.00
 O D:HOH427 3.3 14.7 1.0
N A:GLY220 3.3 13.9 1.0
CD2 D:HIS116 3.5 18.5 1.0
O D:HOH417 3.7 17.1 1.0
N A:ARG219 3.7 14.7 1.0
CA A:GLY218 3.7 15.0 1.0
CA A:GLY220 3.8 13.9 1.0
C A:GLY218 3.8 14.8 1.0
C20 D:MBK301 3.9 23.9 1.0
CA D:HIS116 4.0 17.6 1.0
CB D:HIS116 4.0 17.7 1.0
CG D:HIS116 4.1 18.2 1.0
CG A:ARG219 4.3 15.2 1.0
C A:ARG219 4.4 14.4 1.0
CA A:ARG219 4.6 14.6 1.0
O A:GLY218 4.6 14.4 1.0
NE2 D:HIS116 4.7 18.9 1.0
C21 D:MBK301 4.7 24.9 1.0
N D:ASP117 4.7 20.0 1.0
C19 D:MBK301 4.8 23.1 1.0
C22 D:MBK301 4.8 25.7 1.0
N3 D:MBK301 4.8 23.0 1.0
N A:GLY218 4.8 14.7 1.0
C A:GLY220 4.9 14.0 1.0
N D:HIS116 4.9 16.6 1.0
C D:HIS116 5.0 18.7 1.0

Chlorine binding site 4 out of 14 in 6t38

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Chlorine binding site 4 out of 14 in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl307

b:8.3
occ:0.50
 NH1 A:ARG259 3.2 17.6 1.0
N A:VAL292 3.4 22.4 1.0
CA A:THR291 3.7 24.5 1.0
O A:GLU290 3.8 26.7 1.0
O A:VAL292 4.0 22.3 1.0
C A:THR291 4.0 23.4 1.0
CZ A:ARG259 4.3 18.0 1.0
CA A:VAL292 4.4 22.7 1.0
CG2 A:THR291 4.4 25.2 1.0
NH2 A:ARG259 4.5 17.4 1.0
CB A:THR291 4.5 24.5 1.0
N A:THR291 4.6 25.5 1.0
C A:VAL292 4.6 22.6 1.0
C A:GLU290 4.6 28.0 1.0
CB A:VAL292 4.7 22.5 1.0
OG1 A:THR291 4.8 24.9 1.0
O A:LEU287 4.9 27.8 1.0

Chlorine binding site 5 out of 14 in 6t38

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Chlorine binding site 5 out of 14 in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl303

b:14.4
occ:1.00
 ND1 B:HIS116 3.3 19.3 1.0
N C:GLY220 3.3 14.5 1.0
O B:HOH441 3.3 26.0 1.0
CA C:GLY218 3.7 15.2 1.0
C20 B:MBK301 3.7 25.5 1.0
N C:ARG219 3.7 15.3 1.0
O B:HOH407 3.8 15.7 1.0
C C:GLY218 3.8 15.4 1.0
CA C:GLY220 3.9 14.6 1.0
CB B:HIS116 3.9 18.7 1.0
CA B:HIS116 4.0 18.9 1.0
CG B:HIS116 4.0 18.4 1.0
CE1 B:HIS116 4.3 18.3 1.0
CG C:ARG219 4.4 16.1 1.0
C C:ARG219 4.4 14.7 1.0
C21 B:MBK301 4.5 27.1 1.0
O C:GLY218 4.6 15.2 1.0
CA C:ARG219 4.6 15.2 1.0
N B:ASP117 4.7 22.6 1.0
N C:GLY218 4.8 15.2 1.0
C C:GLY220 4.9 14.6 1.0
N5 B:MBK301 4.9 27.0 1.0
N B:HIS116 4.9 18.0 1.0
C B:HIS116 4.9 20.5 1.0
C19 B:MBK301 4.9 24.5 1.0

Chlorine binding site 6 out of 14 in 6t38

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Chlorine binding site 6 out of 14 in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl304

b:16.6
occ:1.00
 OG1 B:THR200 3.0 25.6 1.0
O B:HOH425 3.1 23.4 1.0
ND2 B:ASN203 3.2 22.0 1.0
CA B:THR200 3.6 24.6 1.0
CG2 B:VAL172 3.7 18.6 1.0
CB B:THR200 3.7 25.0 1.0
CB B:VAL172 3.8 17.8 1.0
CG1 B:VAL172 3.9 17.8 1.0
CG2 B:THR200 4.1 24.9 1.0
CG B:ASN203 4.1 22.9 1.0
N B:THR200 4.2 23.5 1.0
CB B:ASN203 4.2 22.4 1.0
CA B:GLY146 4.3 20.7 1.0
CG2 B:ILE199 4.6 23.6 1.0
CD1 B:LEU159 4.6 31.2 1.0
O B:HOH403 4.6 33.7 1.0
C B:ILE199 4.7 23.6 1.0
O B:ILE199 4.7 23.9 1.0
C B:THR200 4.8 25.6 1.0
CE2 B:TYR176 4.8 16.8 1.0
CD2 B:LEU159 4.8 30.2 1.0
O B:THR200 4.9 23.7 1.0
O B:HOH406 4.9 20.7 1.0
C B:GLY146 4.9 20.7 1.0

Chlorine binding site 7 out of 14 in 6t38

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Chlorine binding site 7 out of 14 in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl305

b:11.7
occ:1.00
 O C:HOH450 3.3 18.1 1.0
N B:GLY220 3.3 15.0 1.0
ND1 C:HIS116 3.3 20.1 1.0
CA B:GLY218 3.7 14.7 1.0
N B:ARG219 3.7 14.8 1.0
O C:HOH407 3.8 16.7 1.0
CA B:GLY220 3.8 14.8 1.0
C B:GLY218 3.9 14.7 1.0
CA C:HIS116 3.9 18.3 1.0
C20 C:MBK301 3.9 24.2 1.0
CB C:HIS116 3.9 18.6 1.0
CG C:HIS116 4.1 18.8 1.0
CG B:ARG219 4.3 15.9 1.0
C B:ARG219 4.4 15.2 1.0
CE1 C:HIS116 4.4 20.1 1.0
C22 C:MBK301 4.4 27.0 1.0
CA B:ARG219 4.6 15.2 1.0
N C:ASP117 4.6 22.2 1.0
C21 C:MBK301 4.6 25.9 1.0
O B:GLY218 4.6 14.1 1.0
O C:HOH434 4.7 27.6 1.0
C C:HIS116 4.8 19.8 1.0
N B:GLY218 4.9 14.6 1.0
N C:HIS116 4.9 17.7 1.0
C B:GLY220 4.9 15.1 1.0
O C:GLY115 4.9 16.8 1.0
C19 C:MBK301 4.9 22.8 1.0

Chlorine binding site 8 out of 14 in 6t38

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Chlorine binding site 8 out of 14 in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:9.2
occ:1.00
 OG1 C:THR200 3.1 19.3 1.0
O C:HOH425 3.2 23.7 1.0
ND2 C:ASN203 3.3 15.5 1.0
CA C:THR200 3.6 19.1 1.0
CG2 C:VAL172 3.7 13.4 1.0
CB C:THR200 3.7 19.4 1.0
CB C:VAL172 3.9 12.9 1.0
CG1 C:VAL172 4.0 13.0 1.0
CG2 C:THR200 4.0 19.6 1.0
CB C:ASN203 4.2 15.6 1.0
CG C:ASN203 4.2 16.0 1.0
N C:THR200 4.2 19.0 1.0
CA C:GLY146 4.3 16.8 1.0
CD1 C:LEU159 4.4 20.2 1.0
CG2 C:ILE199 4.7 22.4 1.0
C C:ILE199 4.8 19.9 1.0
CD2 C:LEU159 4.8 20.5 1.0
C C:THR200 4.8 18.9 1.0
O C:ILE199 4.8 18.4 1.0
O C:THR200 4.9 17.6 1.0
CE2 C:TYR176 4.9 13.5 1.0
C C:GLY146 4.9 16.2 1.0
O C:HOH424 5.0 14.1 1.0
CG C:LEU159 5.0 20.2 1.0
CB C:LEU159 5.0 20.0 1.0

Chlorine binding site 9 out of 14 in 6t38

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Chlorine binding site 9 out of 14 in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl303

b:37.2
occ:1.00
 NZ C:LYS249 3.6 23.8 1.0
N C:TYR280 3.6 23.5 1.0
ND1 D:HIS229 3.9 24.9 1.0
CA C:GLY279 4.0 26.5 1.0
CE1 D:HIS229 4.0 24.7 1.0
C C:GLY279 4.0 24.9 1.0
N C:GLY279 4.2 27.9 1.0
CB C:TYR280 4.2 22.5 1.0
CA C:TYR280 4.3 22.4 1.0
CB C:ASP32 4.4 20.6 1.0
CE C:LYS249 4.5 22.8 1.0
OD2 C:ASP32 4.6 20.6 1.0
OD1 C:ASN278 4.6 30.9 1.0
O C:GLY279 4.8 24.6 1.0
CD2 C:TYR280 4.9 22.6 1.0

Chlorine binding site 10 out of 14 in 6t38

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Chlorine binding site 10 out of 14 in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl304

b:31.6
occ:1.00
 N C:HIS229 3.2 20.0 1.0
CD2 C:HIS229 3.4 20.1 1.0
CA C:THR228 3.5 22.7 1.0
CG C:HIS229 3.6 19.4 1.0
O C:HOH461 3.7 17.3 1.0
CB C:THR228 3.7 23.6 1.0
NE2 C:HIS229 3.7 20.2 1.0
C C:THR228 3.9 21.8 1.0
ND1 C:HIS229 4.0 19.6 1.0
CE1 C:HIS229 4.1 20.3 1.0
CB C:HIS229 4.2 19.5 1.0
CA C:HIS229 4.3 19.1 1.0
CG2 C:THR228 4.4 23.9 1.0
O C:GLY227 4.8 24.7 1.0
N C:THR228 4.8 23.0 1.0
OG1 C:THR228 4.9 23.2 1.0

Reference:

G.Xiao, M.S.Alphey, F.Tran, N.J.Westwood, J.H.Naismith. Potent Allosteric Inhibitors of Pseudomonas Aeruginosa Glucose-1-Phosphate Thymidylyltransferase (Rmla) To Be Published.
Page generated: Mon Jul 29 15:13:31 2024

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