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Chlorine in PDB 4elg: Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase

Enzymatic activity of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase

All present enzymatic activity of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase:
1.5.1.3;

Protein crystallography data

The structure of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase, PDB code: 4elg was solved by C.R.Bourne, W.W.Barrow, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.00 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.151, 135.655, 168.324, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 25.6

Other elements in 4elg:

The structure of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase also contains other interesting chemical elements:

Calcium (Ca) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase (pdb code 4elg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase, PDB code: 4elg:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 4elg

Go back to Chlorine Binding Sites List in 4elg
Chlorine binding site 1 out of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl203

b:34.7
occ:1.00
 O A:HOH366 3.0 39.8 1.0
CA A:GLY98 3.3 41.8 1.0
O A:HOH479 3.3 45.6 1.0
N A:ASN47 3.3 29.1 1.0
CA A:GLY44 3.4 29.0 1.0
C A:GLY44 3.6 28.0 1.0
CB A:ASN47 3.7 33.9 1.0
CB A:LYS46 3.8 41.2 1.0
N A:GLY44 3.9 23.4 1.0
N A:LYS46 3.9 26.1 1.0
O A:GLY44 3.9 25.4 1.0
N A:GLY98 4.0 35.6 1.0
O A:GLY97 4.0 28.6 1.0
CA A:ASN47 4.1 22.9 1.0
CA A:LYS46 4.2 36.6 1.0
C A:LYS46 4.2 37.7 1.0
N A:ARG45 4.2 23.7 1.0
CG1 A:ILE101 4.3 32.9 1.0
C A:GLY97 4.4 33.8 1.0
CE A:LYS46 4.5 63.1 1.0
CG A:ASN47 4.6 47.4 1.0
C A:GLY98 4.6 30.5 1.0
CG A:LYS46 4.7 53.1 1.0
C A:ARG45 4.8 29.8 1.0
O A:HOH345 4.9 36.3 1.0
OD1 A:ASN47 4.9 55.8 1.0

Chlorine binding site 2 out of 8 in 4elg

Go back to Chlorine Binding Sites List in 4elg
Chlorine binding site 2 out of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:32.5
occ:1.00
 O B:HOH335 3.1 29.6 1.0
CA B:GLY98 3.3 35.0 1.0
CA B:GLY44 3.4 21.3 1.0
N B:ASN47 3.5 33.7 1.0
O B:HOH413 3.7 44.6 1.0
C B:GLY44 3.7 27.1 1.0
CB B:ASN47 3.8 44.2 1.0
CB B:LYS46 3.9 38.1 1.0
N B:GLY44 3.9 18.6 1.0
O B:GLY97 4.0 24.1 1.0
O B:GLY44 4.0 21.6 1.0
N B:LYS46 4.0 21.2 1.0
N B:GLY98 4.0 37.8 1.0
CG1 B:ILE101 4.2 25.2 1.0
CA B:ASN47 4.2 30.2 1.0
CA B:LYS46 4.3 34.9 1.0
C B:LYS46 4.3 34.9 1.0
N B:ARG45 4.4 28.3 1.0
C B:GLY97 4.4 31.8 1.0
O B:HOH399 4.6 35.7 1.0
C B:GLY98 4.6 28.5 1.0
CG B:LYS46 4.8 42.6 1.0
C B:ARG45 4.9 28.0 1.0
CG B:ASN47 4.9 49.7 1.0
CD1 B:ILE101 5.0 22.9 1.0

Chlorine binding site 3 out of 8 in 4elg

Go back to Chlorine Binding Sites List in 4elg
Chlorine binding site 3 out of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:31.5
occ:1.00
 N C:ASN47 3.3 41.4 1.0
CA C:GLY44 3.4 26.2 1.0
CA C:GLY98 3.5 39.1 1.0
O C:HOH432 3.5 37.6 1.0
CB C:ASN47 3.6 47.0 1.0
C C:GLY44 3.7 30.4 1.0
CB C:LYS46 3.8 36.4 1.0
N C:LYS46 3.9 33.4 1.0
N C:GLY44 4.0 23.8 1.0
O C:GLY97 4.0 26.0 1.0
O C:GLY44 4.0 25.4 1.0
CA C:ASN47 4.1 36.8 1.0
CA C:LYS46 4.2 40.0 1.0
C C:LYS46 4.2 39.8 1.0
N C:ARG45 4.3 30.1 1.0
CG1 C:ILE101 4.3 28.3 1.0
N C:GLY98 4.3 41.8 1.0
C C:GLY97 4.6 32.3 1.0
C C:GLY98 4.7 32.1 1.0
CE C:LYS46 4.7 54.9 1.0
C C:ARG45 4.8 27.2 1.0
CG C:LYS46 4.8 41.2 1.0
CD C:LYS46 4.8 53.1 1.0
CG C:ASN47 4.9 51.7 1.0

Chlorine binding site 4 out of 8 in 4elg

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Chlorine binding site 4 out of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl203

b:33.1
occ:1.00
 O D:HOH333 2.9 36.5 1.0
CA D:GLY44 3.3 32.4 1.0
N D:ASN47 3.4 51.3 1.0
CA D:GLY98 3.5 24.1 1.0
C D:GLY44 3.6 38.7 1.0
CB D:ASN47 3.6 60.0 1.0
O D:HOH353 3.7 43.8 1.0
O D:HOH387 3.8 44.2 1.0
CB D:LYS46 3.8 49.1 1.0
N D:GLY44 3.9 31.0 1.0
N D:LYS46 3.9 40.9 1.0
O D:GLY44 3.9 33.4 1.0
O D:GLY97 4.0 29.6 1.0
CG1 D:ILE101 4.1 25.0 1.0
CA D:ASN47 4.1 50.5 1.0
CA D:LYS46 4.2 51.1 1.0
N D:ARG45 4.2 39.4 1.0
C D:LYS46 4.3 53.0 1.0
N D:GLY98 4.3 38.3 1.0
CE D:LYS46 4.3 57.5 1.0
C D:GLY97 4.5 39.2 1.0
C D:GLY98 4.7 26.9 1.0
C D:ARG45 4.7 36.0 1.0
NZ D:LYS46 4.7 55.0 1.0
CG D:ASN47 4.8 64.7 1.0
CD1 D:ILE101 4.8 27.2 1.0
CG D:LYS46 4.8 57.8 1.0
OD1 D:ASN47 4.9 68.6 1.0

Chlorine binding site 5 out of 8 in 4elg

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Chlorine binding site 5 out of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl203

b:41.4
occ:1.00
 O E:HOH353 3.0 28.5 1.0
CA E:GLY98 3.3 37.6 1.0
N E:ASN47 3.5 46.4 1.0
CA E:GLY44 3.5 35.9 1.0
CB E:ASN47 3.7 49.3 1.0
C E:GLY44 3.8 38.6 1.0
CB E:LYS46 4.0 61.2 1.0
O E:GLY97 4.0 30.4 1.0
N E:GLY44 4.0 32.7 1.0
N E:LYS46 4.1 42.4 1.0
O E:GLY44 4.1 38.2 1.0
CA E:ASN47 4.2 46.8 1.0
CG1 E:ILE101 4.2 26.3 1.0
N E:GLY98 4.2 39.9 1.0
C E:LYS46 4.3 49.4 1.0
CA E:LYS46 4.3 54.2 1.0
N E:ARG45 4.4 43.6 1.0
C E:GLY98 4.5 34.4 1.0
C E:GLY97 4.5 36.4 1.0
CD1 E:ILE101 4.8 34.4 1.0
C E:ARG45 4.8 39.8 1.0
CG E:ASN47 4.9 47.9 1.0
O E:HOH374 4.9 47.7 1.0

Chlorine binding site 6 out of 8 in 4elg

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Chlorine binding site 6 out of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl203

b:38.8
occ:1.00
 O F:HOH331 3.0 39.0 1.0
O F:HOH423 3.1 37.4 1.0
O F:HOH405 3.2 34.9 1.0
N F:ASN47 3.3 35.5 1.0
CA F:GLY98 3.4 24.8 1.0
CA F:GLY44 3.5 23.0 1.0
CB F:ASN47 3.6 43.6 1.0
CB F:LYS46 3.7 38.4 1.0
C F:GLY44 3.7 30.8 1.0
O F:GLY44 3.8 28.3 1.0
O F:GLY97 3.9 31.1 1.0
N F:LYS46 4.0 37.6 1.0
N F:GLY44 4.0 22.3 1.0
CA F:ASN47 4.0 34.7 1.0
CA F:LYS46 4.1 37.8 1.0
C F:LYS46 4.1 36.1 1.0
CG1 F:ILE101 4.2 32.3 1.0
N F:GLY98 4.2 38.1 1.0
N F:ARG45 4.4 31.1 1.0
CE F:LYS46 4.4 62.1 1.0
C F:GLY97 4.5 39.8 1.0
C F:GLY98 4.6 31.7 1.0
CG F:ASN47 4.7 51.1 1.0
C F:ARG45 4.8 35.3 1.0
CG F:LYS46 4.9 47.7 1.0
O F:HOH406 4.9 39.2 1.0
CD1 F:ILE101 4.9 21.1 1.0

Chlorine binding site 7 out of 8 in 4elg

Go back to Chlorine Binding Sites List in 4elg
Chlorine binding site 7 out of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl203

b:39.9
occ:1.00
 O G:HOH330 3.1 44.2 1.0
CA G:GLY98 3.3 40.2 1.0
N G:ASN47 3.3 33.8 1.0
CA G:GLY44 3.4 35.4 1.0
O G:HOH463 3.5 36.7 1.0
CB G:ASN47 3.5 41.5 1.0
C G:GLY44 3.7 31.5 1.0
O G:GLY97 3.8 23.2 1.0
O G:GLY44 3.9 26.2 1.0
N G:GLY44 3.9 30.1 1.0
CA G:ASN47 4.0 37.7 1.0
CB G:LYS46 4.0 46.0 1.0
N G:LYS46 4.1 27.7 1.0
N G:GLY98 4.1 42.9 1.0
C G:LYS46 4.2 40.8 1.0
CG1 G:ILE101 4.2 31.4 1.0
CA G:LYS46 4.3 38.1 1.0
N G:ARG45 4.4 26.6 1.0
C G:GLY97 4.4 34.1 1.0
NZ G:LYS46 4.4 48.1 1.0
C G:GLY98 4.6 37.6 1.0
CG G:ASN47 4.6 43.9 1.0
CE G:LYS46 4.7 58.1 1.0
C G:ARG45 4.8 29.8 1.0
O G:HOH350 4.9 33.6 1.0

Chlorine binding site 8 out of 8 in 4elg

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Chlorine binding site 8 out of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl202

b:50.2
occ:1.00
 O H:HOH401 2.8 37.3 1.0
O H:HOH428 3.3 48.4 1.0
CA H:GLY98 3.4 30.6 1.0
N H:ASN47 3.5 46.6 1.0
CB H:ASN47 3.7 45.7 1.0
CB H:LYS46 3.7 55.0 1.0
CA H:GLY44 3.7 40.6 1.0
C H:GLY44 4.0 45.7 1.0
O H:GLY97 4.0 26.0 1.0
CG1 H:ILE101 4.1 47.0 1.0
CA H:ASN47 4.1 39.9 1.0
O H:GLY44 4.2 42.6 1.0
N H:LYS46 4.2 51.8 1.0
N H:GLY44 4.2 40.4 1.0
N H:GLY98 4.3 44.4 1.0
CA H:LYS46 4.3 51.0 1.0
C H:LYS46 4.3 57.1 1.0
C H:GLY98 4.5 28.0 1.0
C H:GLY97 4.6 37.0 1.0
CG H:ASN47 4.7 52.3 1.0
N H:ARG45 4.7 54.6 1.0
CG H:LYS46 4.7 65.5 1.0
CD1 H:ILE101 4.9 44.6 1.0
CD H:LYS46 4.9 70.3 1.0
OD1 H:ASN47 4.9 57.9 1.0
CE H:LYS46 4.9 73.6 1.0

Reference:

C.R.Bourne, N.Wakeham, B.Nammalwar, V.Tseitin, P.C.Bourne, E.W.Barrow, S.Mylvaganam, K.Ramnarayan, R.A.Bunce, K.D.Berlin, W.W.Barrow. Structure-Activity Relationship For Enantiomers of Potent Inhibitors of B. Anthracis Dihydrofolate Reductase. Biochim.Biophys.Acta V.1834 46 2013.
ISSN: ISSN 0006-3002
PubMed: 22999981
DOI: 10.1016/J.BBAPAP.2012.09.001
Page generated: Sun Jul 21 13:01:05 2024

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