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Calcium 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:

Chlorine (Cl) 8 atoms

Calcium Binding Sites:

The binding sites of Calcium 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 Calcium atom.
In total 8 binding sites of Calcium where determined in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase, PDB code: 4elg:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Calcium binding site 1 out of 8 in 4elg

Go back to Calcium Binding Sites List in 4elg
Calcium 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 Calcium with other atoms in the Ca 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:Ca202

b:34.3
occ:1.00
 OD1 A:ASP110 2.3 30.9 1.0
O A:HOH441 2.3 31.8 1.0
O A:HOH475 2.3 38.9 1.0
O A:TYR108 2.4 25.1 1.0
O A:HOH464 2.5 33.5 1.0
OD2 A:ASP110 2.7 25.8 1.0
CG A:ASP110 2.8 27.5 1.0
C A:TYR108 3.5 26.7 1.0
CA A:TYR108 4.0 25.1 1.0
CB A:ASP110 4.3 28.5 1.0
O A:HOH455 4.4 48.7 1.0
O A:HOH476 4.4 49.8 1.0
C A:VAL109 4.5 27.4 1.0
CB A:TYR108 4.5 26.5 1.0
N A:ASP110 4.6 21.4 1.0
O A:VAL109 4.6 29.5 1.0
O A:HOH413 4.6 43.8 1.0
N A:VAL109 4.6 27.5 1.0
CG2 A:VAL3 4.7 22.9 1.0
CB A:VAL3 4.8 35.1 1.0
CA A:ASP110 4.8 22.1 1.0
O A:MET1 4.9 42.5 1.0
CA A:VAL109 5.0 19.2 1.0

Calcium binding site 2 out of 8 in 4elg

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Calcium 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 Calcium with other atoms in the Ca 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:Ca202

b:26.1
occ:1.00
 OE2 H:GLU147 2.3 32.3 1.0
OD1 B:ASP110 2.4 23.1 1.0
O B:HOH302 2.4 22.4 1.0
O B:HOH436 2.4 28.2 1.0
O B:TYR108 2.4 18.0 1.0
O B:HOH321 2.5 31.8 1.0
OD2 B:ASP110 2.6 35.2 1.0
CG B:ASP110 2.8 27.3 1.0
CD H:GLU147 3.3 36.9 1.0
C B:TYR108 3.5 21.1 1.0
CA B:TYR108 4.0 21.4 1.0
OE1 H:GLU147 4.1 41.9 1.0
CG H:GLU147 4.2 28.0 1.0
CB B:ASP110 4.3 25.2 1.0
CB B:TYR108 4.3 19.6 1.0
CG2 B:VAL3 4.4 19.1 1.0
CB B:VAL3 4.6 23.6 1.0
O B:MET1 4.6 31.3 1.0
O B:HOH407 4.6 40.9 1.0
N B:VAL109 4.6 17.1 1.0
O B:HOH466 4.6 43.5 1.0
C B:VAL109 4.6 21.2 1.0
N B:ASP110 4.7 17.1 1.0
O B:HOH355 4.8 33.1 1.0
O B:VAL109 4.9 22.1 1.0
O B:HOH317 4.9 35.1 1.0
CA B:ASP110 4.9 20.3 1.0

Calcium binding site 3 out of 8 in 4elg

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Calcium 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 Calcium with other atoms in the Ca 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:Ca202

b:23.5
occ:1.00
 OE2 A:GLU147 2.2 31.2 1.0
O C:HOH308 2.4 31.3 1.0
OD1 C:ASP110 2.4 21.9 1.0
O C:HOH445 2.4 20.8 1.0
O C:TYR108 2.5 24.2 1.0
O C:HOH301 2.5 21.4 1.0
OD2 C:ASP110 2.6 33.4 1.0
CG C:ASP110 2.8 28.4 1.0
CD A:GLU147 3.3 32.2 1.0
C C:TYR108 3.5 24.2 1.0
CA C:TYR108 4.0 16.1 1.0
CG A:GLU147 4.1 27.8 1.0
OE1 A:GLU147 4.1 34.0 1.0
CB C:ASP110 4.3 16.6 1.0
CG2 C:VAL3 4.4 18.3 1.0
CB C:TYR108 4.4 15.7 1.0
O C:HOH409 4.5 43.2 1.0
O C:HOH314 4.5 25.7 1.0
N C:VAL109 4.6 19.1 1.0
N C:ASP110 4.6 17.8 1.0
C C:VAL109 4.6 20.8 1.0
CB C:VAL3 4.6 20.9 1.0
O C:HOH358 4.6 26.4 1.0
O C:MET1 4.7 39.5 1.0
O C:HOH302 4.7 29.9 1.0
O C:VAL109 4.8 21.7 1.0
CA C:ASP110 4.8 20.6 1.0
N C:VAL3 5.0 26.9 1.0
CA C:VAL109 5.0 20.5 1.0

Calcium binding site 4 out of 8 in 4elg

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Calcium 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 Calcium with other atoms in the Ca 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:Ca202

b:27.1
occ:1.00
 O D:HOH306 2.4 27.9 1.0
O D:HOH405 2.4 37.1 1.0
OD1 D:ASP110 2.4 27.2 1.0
O D:HOH384 2.4 23.0 1.0
O D:TYR108 2.4 22.2 1.0
OD2 D:ASP110 2.7 25.2 1.0
CG D:ASP110 2.8 27.5 1.0
C D:TYR108 3.5 20.7 1.0
CA D:TYR108 4.0 21.1 1.0
CG2 D:VAL3 4.2 25.4 1.0
CB D:TYR108 4.3 26.8 1.0
CB D:ASP110 4.3 26.7 1.0
O D:HOH401 4.4 48.9 1.0
O D:HOH322 4.5 41.3 1.0
CB D:VAL3 4.5 22.9 1.0
N D:VAL109 4.6 24.9 1.0
C D:VAL109 4.6 19.3 1.0
O D:MET1 4.6 36.3 1.0
N D:ASP110 4.6 21.2 1.0
O D:HOH313 4.7 33.0 1.0
O D:HOH400 4.8 35.2 1.0
O D:VAL109 4.8 23.6 1.0
CA D:ASP110 5.0 24.2 1.0
CA D:VAL109 5.0 24.6 1.0
N D:VAL3 5.0 22.1 1.0

Calcium binding site 5 out of 8 in 4elg

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Calcium 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 Calcium with other atoms in the Ca 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:Ca202

b:30.0
occ:1.00
 O E:HOH301 2.3 29.4 1.0
OE2 D:GLU147 2.4 32.5 1.0
O E:HOH317 2.4 26.5 1.0
OD1 E:ASP110 2.4 31.7 1.0
O E:HOH422 2.4 42.1 1.0
O E:TYR108 2.5 24.2 1.0
OD2 E:ASP110 2.7 31.8 1.0
CG E:ASP110 2.9 36.2 1.0
CD D:GLU147 3.5 40.6 1.0
C E:TYR108 3.5 24.7 1.0
CA E:TYR108 3.9 22.3 1.0
CG D:GLU147 4.2 40.2 1.0
CB E:TYR108 4.3 23.0 1.0
CG2 E:VAL3 4.3 30.8 1.0
OE1 D:GLU147 4.3 37.0 1.0
O E:HOH311 4.4 27.5 1.0
CB E:ASP110 4.4 23.1 1.0
CB E:VAL3 4.5 28.1 1.0
C E:VAL109 4.6 21.0 1.0
N E:VAL109 4.6 26.5 1.0
N E:ASP110 4.6 21.8 1.0
O E:MET1 4.6 42.3 1.0
O E:VAL109 4.8 23.6 1.0
O E:HOH350 4.8 33.5 1.0
CA E:ASP110 4.9 22.8 1.0
CA E:VAL109 5.0 20.6 1.0
N E:VAL3 5.0 30.9 1.0

Calcium binding site 6 out of 8 in 4elg

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Calcium 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 Calcium with other atoms in the Ca 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:Ca202

b:34.8
occ:1.00
 OE2 G:GLU147 2.3 33.0 1.0
OD1 F:ASP110 2.4 24.8 1.0
O F:HOH313 2.4 29.6 1.0
O F:HOH410 2.4 29.0 1.0
O F:TYR108 2.5 21.7 1.0
OD2 F:ASP110 2.6 29.9 1.0
CG F:ASP110 2.8 31.3 1.0
O F:HOH441 3.0 39.5 1.0
CD G:GLU147 3.3 35.0 1.0
C F:TYR108 3.6 24.3 1.0
OE1 G:GLU147 3.9 29.4 1.0
CA F:TYR108 4.1 23.3 1.0
CB F:ASP110 4.3 24.0 1.0
CG G:GLU147 4.3 33.5 1.0
CB F:TYR108 4.4 24.9 1.0
O F:MET1 4.5 37.0 1.0
CG2 F:VAL3 4.6 20.8 1.0
C F:VAL109 4.6 24.9 1.0
N F:ASP110 4.6 22.7 1.0
O F:VAL109 4.7 25.3 1.0
N F:VAL109 4.7 27.6 1.0
CB F:VAL3 4.7 20.1 1.0
O F:HOH432 4.8 35.8 1.0
NZ F:LYS160 4.8 48.1 1.0
CA F:ASP110 4.8 23.3 1.0

Calcium binding site 7 out of 8 in 4elg

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Calcium 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 Calcium with other atoms in the Ca 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:Ca202

b:34.3
occ:1.00
 OD1 G:ASP110 2.4 25.0 1.0
O G:HOH306 2.5 20.4 1.0
O G:HOH436 2.5 30.1 1.0
OD2 G:ASP110 2.5 21.9 1.0
O G:TYR108 2.5 26.8 1.0
O G:HOH427 2.6 26.6 1.0
CG G:ASP110 2.8 22.4 1.0
C G:TYR108 3.5 20.9 1.0
CG2 G:VAL3 4.0 32.5 1.0
CA G:TYR108 4.1 30.8 1.0
CB G:ASP110 4.3 22.4 1.0
CB G:TYR108 4.4 32.4 1.0
O G:HOH311 4.5 31.6 1.0
N G:VAL109 4.6 20.9 1.0
CB G:VAL3 4.6 32.8 1.0
C G:VAL109 4.6 16.8 1.0
O G:MET1 4.6 43.0 1.0
N G:ASP110 4.7 18.4 1.0
O G:HOH307 4.7 32.7 1.0
O G:HOH434 4.8 29.3 1.0
O G:VAL109 4.8 17.3 1.0
CA G:ASP110 4.9 26.3 1.0
CA G:VAL109 4.9 23.6 1.0
N G:VAL3 5.0 24.7 1.0

Calcium binding site 8 out of 8 in 4elg

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Calcium 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 Calcium with other atoms in the Ca 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:Ca203

b:35.6
occ:1.00
 O H:HOH399 2.3 29.9 1.0
OD1 H:ASP110 2.4 32.0 1.0
O H:HOH418 2.4 39.9 1.0
O H:TYR108 2.5 29.9 1.0
OD2 H:ASP110 2.8 43.1 1.0
CG H:ASP110 2.9 42.8 1.0
C H:TYR108 3.5 29.3 1.0
CA H:TYR108 3.9 31.0 1.0
CB H:TYR108 4.3 35.2 1.0
CB H:ASP110 4.3 40.7 1.0
C H:VAL109 4.6 26.7 1.0
O H:HOH381 4.6 29.2 1.0
CG2 H:VAL3 4.6 26.1 1.0
N H:VAL109 4.6 27.6 1.0
N H:ASP110 4.6 26.7 1.0
O H:VAL109 4.7 35.0 1.0
CB H:VAL3 4.8 31.7 1.0
O H:MET1 4.8 49.4 1.0
O H:HOH337 4.8 43.1 1.0
CA H:ASP110 4.9 37.4 1.0
O H:HOH393 4.9 50.6 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: Sat Jul 13 23:58:19 2024

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