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Chlorine in PDB 4elf: 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: 4elf 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) 31.55 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.270, 136.120, 168.460, 90.00, 90.00, 90.00
R / Rfree (%) 22.8 / 29

Other elements in 4elf:

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

Fluorine (F) 24 atoms
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 4elf). 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: 4elf:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 4elf

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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:28.6
occ:1.00
 CA A:GLY98 3.3 32.1 1.0
CA A:GLY44 3.3 30.1 1.0
N A:ASN47 3.4 35.9 1.0
C A:GLY44 3.6 30.2 1.0
CB A:ASN47 3.8 35.2 1.0
N A:LYS46 3.8 35.8 1.0
O A:GLY44 3.9 29.1 1.0
CB A:LYS46 3.9 41.2 1.0
N A:GLY44 3.9 29.6 1.0
O A:GLY97 4.1 29.9 1.0
N A:GLY98 4.1 30.7 1.0
N A:ARG45 4.1 31.4 1.0
CA A:ASN47 4.2 35.5 1.0
CG1 A:ILE101 4.2 30.7 1.0
CA A:LYS46 4.2 38.5 1.0
C A:LYS46 4.2 37.4 1.0
CE A:LYS46 4.3 46.1 1.0
C A:GLY97 4.5 29.7 1.0
C A:GLY98 4.6 31.6 1.0
C A:ARG45 4.7 34.2 1.0
CD1 A:ILE101 4.9 32.4 1.0
CG A:LYS46 4.9 44.6 1.0
OE1 A:GLN100 4.9 41.5 1.0
CG A:ASN47 5.0 36.3 1.0

Chlorine binding site 2 out of 8 in 4elf

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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
B:Cl202

b:37.7
occ:1.00
 O B:HOH347 2.9 27.4 1.0
CA B:GLY98 3.3 31.0 1.0
O B:HOH384 3.4 36.2 1.0
CA B:GLY44 3.5 25.8 1.0
N B:ASN47 3.6 35.2 1.0
C B:GLY44 3.8 26.8 1.0
CB B:LYS46 3.9 38.7 1.0
CB B:ASN47 3.9 35.4 1.0
O B:GLY97 4.0 27.9 1.0
N B:GLY98 4.0 29.7 1.0
N B:GLY44 4.0 24.8 1.0
O B:GLY44 4.0 27.0 1.0
N B:LYS46 4.1 32.9 1.0
CG1 B:ILE101 4.1 28.7 1.0
CA B:LYS46 4.3 36.4 1.0
CA B:ASN47 4.4 35.6 1.0
C B:GLY97 4.4 28.4 1.0
C B:LYS46 4.4 36.5 1.0
N B:ARG45 4.5 27.6 1.0
C B:GLY98 4.6 30.1 1.0
CD1 B:ILE101 4.8 29.5 1.0
CG B:LYS46 4.9 41.7 1.0

Chlorine binding site 3 out of 8 in 4elf

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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:35.6
occ:1.00
 O C:HOH411 3.2 36.4 1.0
N C:ASN47 3.3 35.4 1.0
CA C:GLY44 3.4 29.9 1.0
CA C:GLY98 3.5 32.7 1.0
CB C:ASN47 3.6 33.8 1.0
C C:GLY44 3.7 30.9 1.0
O C:GLY97 3.7 31.9 1.0
CB C:LYS46 3.8 37.4 1.0
N C:LYS46 3.9 35.1 1.0
O C:GLY44 4.0 31.9 1.0
N C:GLY44 4.0 29.4 1.0
CA C:ASN47 4.0 35.4 1.0
CA C:LYS46 4.1 37.2 1.0
C C:LYS46 4.2 37.1 1.0
N C:GLY98 4.2 32.4 1.0
N C:ARG45 4.3 31.3 1.0
C C:GLY97 4.4 31.9 1.0
CE C:LYS46 4.4 39.1 1.0
NZ C:LYS46 4.5 37.7 1.0
C C:GLY98 4.7 31.7 1.0
C C:ARG45 4.8 34.6 1.0
CG C:LYS46 4.8 39.1 1.0
CG C:ASN47 4.8 35.0 1.0
CD1 C:ILE101 5.0 32.5 1.0

Chlorine binding site 4 out of 8 in 4elf

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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:Cl202

b:41.0
occ:1.00
 O D:HOH324 2.7 35.0 1.0
CA D:GLY44 3.3 36.8 1.0
O D:HOH360 3.4 42.0 1.0
CA D:GLY98 3.4 33.3 1.0
N D:ASN47 3.7 44.0 1.0
C D:GLY44 3.7 38.4 1.0
O D:GLY97 3.9 31.1 1.0
CB D:ASN47 4.0 42.3 1.0
CB D:LYS46 4.0 47.2 1.0
N D:LYS46 4.0 44.1 1.0
N D:GLY44 4.0 36.0 1.0
O D:GLY44 4.1 38.7 1.0
CG1 D:ILE101 4.2 31.1 1.0
N D:GLY98 4.2 32.0 1.0
N D:ARG45 4.3 39.9 1.0
CA D:LYS46 4.4 46.5 1.0
CA D:ASN47 4.4 43.8 1.0
C D:LYS46 4.5 46.1 1.0
C D:GLY97 4.5 31.1 1.0
C D:GLY98 4.6 32.1 1.0
CG D:ASN47 4.9 43.4 1.0
OE1 D:GLN100 4.9 42.9 1.0
C D:ARG45 4.9 43.8 1.0

Chlorine binding site 5 out of 8 in 4elf

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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:Cl202

b:49.9
occ:1.00
 N E:ASN47 3.3 43.9 1.0
CA E:GLY98 3.4 35.5 1.0
CA E:GLY44 3.5 37.3 1.0
C E:GLY44 3.6 40.0 1.0
CB E:LYS46 3.7 46.8 1.0
N E:LYS46 3.7 45.8 1.0
CB E:ASN47 3.8 40.4 1.0
O E:GLY44 3.8 40.1 1.0
O E:GLY97 4.0 35.2 1.0
CE E:LYS46 4.0 46.9 1.0
CA E:LYS46 4.0 46.9 1.0
N E:GLY44 4.0 35.7 1.0
CA E:ASN47 4.1 42.7 1.0
C E:LYS46 4.1 46.0 1.0
N E:ARG45 4.2 42.4 1.0
N E:GLY98 4.2 34.6 1.0
CG E:LYS46 4.2 48.5 1.0
CG1 E:ILE101 4.4 36.5 1.0
C E:GLY97 4.6 34.6 1.0
NZ E:LYS46 4.6 46.5 1.0
C E:ARG45 4.6 46.2 1.0
C E:GLY98 4.7 34.4 1.0
CD E:LYS46 4.8 48.9 1.0
CG E:ASN47 4.9 39.5 1.0

Chlorine binding site 6 out of 8 in 4elf

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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:54.7
occ:1.00
 O F:HOH370 2.9 42.4 1.0
N F:ASN47 3.4 42.4 1.0
CA F:GLY98 3.4 38.1 1.0
CA F:GLY44 3.4 34.0 1.0
CB F:LYS46 3.6 45.4 1.0
C F:GLY44 3.7 36.6 1.0
CB F:ASN47 3.7 39.9 1.0
CE F:LYS46 3.8 45.8 1.0
N F:LYS46 3.8 43.5 1.0
N F:GLY44 4.0 32.7 1.0
CA F:LYS46 4.0 45.4 1.0
O F:GLY44 4.1 37.3 1.0
O F:GLY97 4.1 35.2 1.0
C F:LYS46 4.2 45.0 1.0
CA F:ASN47 4.2 41.7 1.0
CG1 F:ILE101 4.2 35.5 1.0
N F:GLY98 4.2 37.2 1.0
N F:ARG45 4.3 38.6 1.0
C F:GLY97 4.6 35.4 1.0
CG F:LYS46 4.6 47.9 1.0
C F:GLY98 4.7 38.0 1.0
CD F:LYS46 4.8 48.0 1.0
C F:ARG45 4.8 43.6 1.0
NZ F:LYS46 4.8 45.9 1.0
CD1 F:ILE101 4.9 35.5 1.0
CG F:ASN47 5.0 40.6 1.0

Chlorine binding site 7 out of 8 in 4elf

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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
G:Cl202

b:48.1
occ:1.00
 CA G:GLY44 3.3 39.1 1.0
N G:ASN47 3.3 45.8 1.0
O G:HOH310 3.4 39.3 1.0
CA G:GLY98 3.4 37.4 1.0
CB G:ASN47 3.5 44.1 1.0
NZ G:LYS46 3.6 50.9 1.0
C G:GLY44 3.6 40.7 1.0
N G:GLY44 3.7 37.0 1.0
O G:GLY97 3.8 33.6 1.0
O G:GLY44 3.9 39.8 1.0
CB G:LYS46 4.0 50.0 1.0
N G:LYS46 4.0 47.6 1.0
CA G:ASN47 4.0 44.9 1.0
N G:GLY98 4.1 35.1 1.0
N G:ARG45 4.1 43.4 1.0
CG1 G:ILE101 4.2 36.0 1.0
CA G:LYS46 4.3 49.2 1.0
C G:LYS46 4.3 48.0 1.0
C G:GLY97 4.4 33.4 1.0
C G:ARG45 4.7 46.8 1.0
C G:GLY98 4.7 37.4 1.0
CE G:LYS46 4.7 53.3 1.0
CG G:ASN47 4.8 44.4 1.0
CG G:LYS46 4.9 53.0 1.0
C G:MET43 5.0 36.2 1.0

Chlorine binding site 8 out of 8 in 4elf

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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:Cl201

b:98.9
occ:1.00
 O H:HOH372 2.6 35.9 1.0
N H:ASN47 3.2 66.2 1.0
CA H:GLY98 3.5 46.9 1.0
CB H:ASN47 3.5 58.6 1.0
CB H:LYS46 3.6 71.8 1.0
CA H:ASN47 3.6 62.7 1.0
O H:HOH350 3.6 58.4 1.0
C H:LYS46 3.8 70.5 1.0
CG H:LYS46 3.8 72.4 1.0
O H:HOH318 3.9 48.8 1.0
N H:GLY98 4.2 44.7 1.0
CA H:LYS46 4.2 73.6 1.0
CD H:LYS46 4.3 72.2 1.0
OD1 H:ASN47 4.4 54.2 1.0
CG H:ASN47 4.5 55.5 1.0
O H:LYS46 4.5 72.1 1.0
C H:GLY98 4.7 45.5 1.0
N H:LYS46 4.9 73.9 1.0
N H:ALA99 4.9 45.2 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 13:00:51 2024

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