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Chlorine in PDB 4elb: 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: 4elb 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) 47.94 / 2.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.874, 135.444, 168.194, 90.00, 90.00, 90.00
R / Rfree (%) 24.3 / 30.9

Other elements in 4elb:

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 4elb). 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: 4elb:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 4elb

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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:Cl202

b:33.4
occ:1.00
 CA A:GLY98 3.2 25.0 1.0
CA A:GLY44 3.5 42.8 1.0
N A:ASN47 3.8 36.3 1.0
O A:HOH367 3.8 28.5 1.0
O A:GLY97 3.9 23.7 1.0
CG1 A:ILE101 3.9 20.5 1.0
CB A:ASN47 3.9 34.1 1.0
C A:GLY44 3.9 36.2 1.0
O A:HOH315 4.0 28.9 1.0
CB A:LYS46 4.0 33.1 1.0
N A:GLY98 4.1 33.1 1.0
N A:GLY44 4.1 38.3 1.0
N A:LYS46 4.2 25.7 1.0
CE A:LYS46 4.3 41.0 1.0
O A:GLY44 4.3 27.5 1.0
C A:GLY97 4.4 33.4 1.0
C A:GLY98 4.4 28.6 1.0
CA A:ASN47 4.4 35.5 1.0
N A:ARG45 4.4 26.9 1.0
CA A:LYS46 4.5 31.9 1.0
C A:LYS46 4.6 34.5 1.0
CD1 A:ILE101 4.6 25.5 1.0
CG A:ASN47 4.7 32.3 1.0
OD1 A:ASN47 5.0 38.0 1.0

Chlorine binding site 2 out of 8 in 4elb

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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
H:Cl203

b:87.3
occ:1.00
 N H:ASN47 3.0 57.1 1.0
O H:HOH356 3.2 34.2 1.0
CA H:GLY44 3.3 80.5 1.0
CB H:ASN47 3.4 57.8 1.0
C H:GLY44 3.4 80.0 1.0
CB H:LYS46 3.5 75.0 1.0
O H:HOH316 3.5 29.0 1.0
N H:LYS46 3.6 75.5 1.0
O H:GLY44 3.7 81.4 1.0
O H:HOH315 3.8 38.2 1.0
CA H:ASN47 3.8 57.3 1.0
CA H:LYS46 3.8 71.9 1.0
C H:LYS46 3.9 67.3 1.0
N H:GLY44 4.0 82.5 1.0
N H:ARG45 4.0 79.0 1.0
CA H:GLY98 4.0 44.6 1.0
NZ H:LYS46 4.0 83.2 1.0
CE H:LYS46 4.0 83.0 1.0
O H:GLY97 4.1 50.0 1.0
OD1 H:ASN47 4.3 54.9 1.0
CG H:ASN47 4.4 60.3 1.0
C H:ARG45 4.4 80.2 1.0
CG H:LYS46 4.4 79.6 1.0
N H:GLY98 4.6 48.5 1.0
CG1 H:ILE101 4.7 43.4 1.0
C H:GLY97 4.8 43.5 1.0
CD H:LYS46 4.8 82.5 1.0
CA H:ARG45 4.8 80.8 1.0

Chlorine binding site 3 out of 8 in 4elb

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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:Cl202

b:27.1
occ:1.00
 CA C:GLY44 3.3 29.0 1.0
N C:ASN47 3.6 38.2 1.0
CA C:GLY98 3.6 23.4 1.0
C C:GLY44 3.6 33.2 1.0
O C:GLY97 3.9 18.9 1.0
N C:LYS46 3.9 24.1 1.0
N C:GLY44 3.9 31.3 1.0
CB C:LYS46 4.0 16.9 1.0
O C:GLY44 4.0 34.9 1.0
CB C:ASN47 4.0 41.0 1.0
CG1 C:ILE101 4.1 16.7 1.0
N C:ARG45 4.2 13.5 1.0
NZ C:LYS46 4.3 48.1 1.0
CA C:LYS46 4.3 31.6 1.0
ND2 C:ASN47 4.3 48.0 1.0
CE C:LYS46 4.3 49.1 1.0
N C:GLY98 4.4 21.3 1.0
CA C:ASN47 4.4 39.0 1.0
C C:LYS46 4.4 36.0 1.0
CG C:ASN47 4.6 42.2 1.0
C C:GLY97 4.6 24.5 1.0
C C:GLY98 4.7 28.0 1.0
CG C:LYS46 4.8 48.1 1.0
C C:ARG45 4.8 25.1 1.0
CD1 C:ILE101 4.9 12.2 1.0

Chlorine binding site 4 out of 8 in 4elb

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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
B:Cl202

b:49.9
occ:1.00
 CA B:GLY44 3.2 33.6 1.0
N B:ASN47 3.3 28.6 1.0
CB B:ASN47 3.3 31.4 1.0
CA B:GLY98 3.3 32.8 1.0
C B:GLY44 3.5 35.3 1.0
O B:GLY97 3.6 24.3 1.0
N B:GLY44 3.6 28.6 1.0
O B:GLY44 3.7 45.9 1.0
CA B:ASN47 3.9 32.5 1.0
N B:GLY98 3.9 29.7 1.0
CG1 B:ILE101 4.0 11.6 1.0
N B:LYS46 4.1 14.6 1.0
C B:GLY97 4.2 33.4 1.0
N B:ARG45 4.2 29.7 1.0
CB B:LYS46 4.2 34.8 1.0
C B:LYS46 4.3 33.2 1.0
CA B:LYS46 4.4 15.1 1.0
CG B:ASN47 4.4 32.3 1.0
C B:GLY98 4.6 33.5 1.0
C B:ARG45 4.8 24.8 1.0
ND2 B:ASN47 4.8 34.8 1.0
CD1 B:ILE101 4.9 14.0 1.0
C B:MET43 4.9 22.3 1.0
O B:HOH336 4.9 39.5 1.0

Chlorine binding site 5 out of 8 in 4elb

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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
G:Cl202

b:51.2
occ:1.00
 CA G:GLY98 3.2 34.8 1.0
CA G:GLY44 3.2 39.8 1.0
O G:GLY97 3.5 33.5 1.0
C G:GLY44 3.7 43.4 1.0
N G:ASN47 3.8 59.8 1.0
CB G:ASN47 3.8 71.8 1.0
N G:GLY44 3.8 32.8 1.0
N G:GLY98 4.0 38.8 1.0
O G:HOH366 4.1 21.0 1.0
O G:GLY44 4.1 44.0 1.0
C G:GLY97 4.2 40.0 1.0
CG1 G:ILE101 4.2 23.4 1.0
N G:ARG45 4.3 48.0 1.0
CB G:LYS46 4.3 49.1 1.0
N G:LYS46 4.3 44.2 1.0
CA G:ASN47 4.4 67.0 1.0
CE G:LYS46 4.4 57.7 1.0
C G:GLY98 4.4 44.3 1.0
NZ G:LYS46 4.4 54.2 1.0
ND2 G:ASN47 4.6 84.1 1.0
CG G:ASN47 4.7 83.4 1.0
CA G:LYS46 4.7 47.1 1.0
C G:LYS46 4.7 56.8 1.0

Chlorine binding site 6 out of 8 in 4elb

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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:Cl202

b:58.3
occ:1.00
 N F:ASN47 3.4 45.3 1.0
CA F:GLY44 3.4 46.5 1.0
CB F:LYS46 3.6 45.5 1.0
CA F:GLY98 3.7 24.1 1.0
CB F:ASN47 3.7 57.9 1.0
C F:GLY44 3.7 54.0 1.0
N F:LYS46 4.0 41.3 1.0
N F:GLY44 4.0 44.8 1.0
O F:GLY44 4.0 50.5 1.0
O F:GLY97 4.1 14.2 1.0
CA F:ASN47 4.1 49.9 1.0
CA F:LYS46 4.1 38.4 1.0
CE F:LYS46 4.1 52.4 1.0
C F:LYS46 4.2 45.4 1.0
CG1 F:ILE101 4.2 39.2 1.0
N F:ARG45 4.3 56.1 1.0
N F:GLY98 4.4 29.9 1.0
OE1 F:GLN100 4.6 57.7 1.0
CG F:LYS46 4.6 53.5 1.0
NZ F:LYS46 4.6 51.9 1.0
C F:GLY97 4.7 24.7 1.0
CD F:LYS46 4.9 54.6 1.0
CD1 F:ILE101 4.9 47.3 1.0
C F:GLY98 4.9 32.9 1.0
C F:ARG45 4.9 43.0 1.0
CG F:ASN47 4.9 62.0 1.0

Chlorine binding site 7 out of 8 in 4elb

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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
D:Cl202

b:28.6
occ:1.00
 O D:HOH368 3.2 37.6 1.0
CA D:GLY44 3.3 37.5 1.0
N D:ASN47 3.4 49.0 1.0
C D:GLY44 3.5 34.9 1.0
CB D:LYS46 3.6 40.5 1.0
CA D:GLY98 3.7 21.7 1.0
CB D:ASN47 3.8 40.9 1.0
N D:LYS46 3.8 37.5 1.0
O D:GLY97 3.9 14.3 1.0
N D:GLY44 3.9 40.9 1.0
O D:GLY44 4.0 30.0 1.0
N D:ARG45 4.0 39.2 1.0
CA D:LYS46 4.1 43.5 1.0
CA D:ASN47 4.2 45.7 1.0
C D:LYS46 4.3 45.1 1.0
N D:GLY98 4.4 32.5 1.0
CG1 D:ILE101 4.4 14.9 1.0
C D:GLY97 4.5 30.5 1.0
C D:ARG45 4.6 41.6 1.0
OD1 D:ASN47 4.6 29.4 1.0
CG D:ASN47 4.6 38.8 1.0
CG D:LYS46 4.8 52.0 1.0
CA D:ARG45 4.9 42.7 1.0
C D:GLY98 5.0 26.5 1.0

Chlorine binding site 8 out of 8 in 4elb

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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
E:Cl202

b:35.7
occ:1.00
 N E:ASN47 3.3 54.9 1.0
CB E:LYS46 3.4 50.9 1.0
CA E:GLY44 3.4 44.5 1.0
CA E:GLY98 3.6 27.0 1.0
C E:GLY44 3.6 46.0 1.0
N E:LYS46 3.7 25.9 1.0
O E:GLY44 3.8 37.8 1.0
CA E:LYS46 3.9 46.0 1.0
CB E:ASN47 3.9 39.2 1.0
CE E:LYS46 4.0 50.2 1.0
N E:GLY44 4.0 42.3 1.0
C E:LYS46 4.0 59.8 1.0
O E:GLY97 4.1 22.0 1.0
CA E:ASN47 4.2 45.9 1.0
N E:ARG45 4.2 47.4 1.0
N E:GLY98 4.3 24.6 1.0
CG E:LYS46 4.4 52.3 1.0
CG1 E:ILE101 4.5 4.7 1.0
CD E:LYS46 4.5 54.4 1.0
C E:ARG45 4.6 32.6 1.0
NZ E:LYS46 4.6 45.2 1.0
C E:GLY97 4.6 26.1 1.0
OD1 E:ASN47 4.7 46.6 1.0
CG E:ASN47 4.8 42.7 1.0
C E:GLY98 4.8 32.1 1.0
O E:HOH346 4.8 40.3 1.0
CD1 E:ILE101 5.0 4.9 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: Fri Jul 11 14:52:43 2025

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