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

Calcium binding site 1 out of 8 in 4elf

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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:Ca201

b:54.8
occ:1.00
 OD1 A:ASP110 2.2 29.9 1.0
O A:HOH439 2.4 51.3 1.0
O A:TYR108 2.4 29.5 1.0
O A:HOH418 2.5 33.7 1.0
OD2 A:ASP110 2.7 27.0 1.0
CG A:ASP110 2.7 28.0 1.0
C A:TYR108 3.5 29.7 1.0
CA A:TYR108 4.1 31.6 1.0
CB A:ASP110 4.1 27.3 1.0
C A:VAL109 4.3 26.7 1.0
O A:VAL109 4.3 28.2 1.0
N A:ASP110 4.3 26.2 1.0
N A:VAL109 4.5 28.4 1.0
O A:HOH417 4.5 50.8 1.0
CA A:ASP110 4.5 27.6 1.0
O A:HOH420 4.7 49.6 1.0
CB A:TYR108 4.7 30.9 1.0
O A:HOH375 4.7 49.1 1.0
CA A:VAL109 4.8 26.2 1.0
NZ A:LYS160 5.0 59.5 1.0

Calcium binding site 2 out of 8 in 4elf

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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:Ca201

b:33.5
occ:1.00
 OE2 H:GLU147 2.3 37.5 1.0
O B:TYR108 2.4 23.4 1.0
OD2 B:ASP110 2.4 22.5 1.0
OD1 B:ASP110 2.5 24.7 1.0
O B:HOH356 2.5 19.6 1.0
CG B:ASP110 2.8 23.4 1.0
O B:HOH382 2.9 29.4 1.0
O B:HOH397 3.0 59.6 1.0
CD H:GLU147 3.2 36.3 1.0
C B:TYR108 3.4 23.9 1.0
CA B:TYR108 3.9 24.7 1.0
OE1 H:GLU147 4.0 35.4 1.0
CG H:GLU147 4.0 36.7 1.0
CB B:TYR108 4.3 24.2 1.0
CB B:ASP110 4.3 23.2 1.0
CG2 B:VAL3 4.5 26.6 1.0
N B:VAL109 4.5 24.1 1.0
O B:HOH315 4.6 33.5 1.0
O B:MET1 4.6 30.4 1.0
N B:ASP110 4.7 22.6 1.0
C B:VAL109 4.7 23.3 1.0
CB B:VAL3 4.7 25.2 1.0
O B:HOH398 4.7 45.6 1.0
O B:HOH374 4.8 30.5 1.0
CA B:ASP110 4.9 23.6 1.0
O B:VAL109 5.0 24.2 1.0
CA B:VAL109 5.0 23.2 1.0
N B:VAL3 5.0 25.3 1.0

Calcium binding site 3 out of 8 in 4elf

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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:Ca201

b:27.8
occ:1.00
 O C:HOH380 2.3 28.1 1.0
OE2 A:GLU147 2.4 34.4 1.0
O C:TYR108 2.4 25.8 1.0
OD1 C:ASP110 2.5 23.9 1.0
OD2 C:ASP110 2.6 23.5 1.0
O C:HOH355 2.8 23.7 1.0
CG C:ASP110 2.9 23.7 1.0
O C:HOH319 2.9 42.3 1.0
CD A:GLU147 3.3 33.4 1.0
C C:TYR108 3.4 25.9 1.0
CA C:TYR108 3.9 26.5 1.0
CG A:GLU147 4.0 33.0 1.0
OE1 A:GLU147 4.1 32.8 1.0
CB C:TYR108 4.3 27.1 1.0
O A:HOH415 4.3 36.1 1.0
CG2 C:VAL3 4.3 29.9 1.0
CB C:ASP110 4.4 24.7 1.0
O C:HOH419 4.5 49.7 1.0
N C:VAL109 4.5 25.7 1.0
O C:HOH387 4.6 30.2 1.0
O C:MET1 4.6 36.4 1.0
C C:VAL109 4.6 25.4 1.0
CB C:VAL3 4.6 29.0 1.0
N C:ASP110 4.7 24.6 1.0
O C:HOH307 4.7 30.3 1.0
O C:HOH304 4.8 29.4 1.0
O C:VAL109 4.8 26.6 1.0
N C:VAL3 4.9 30.9 1.0
CA C:VAL109 5.0 25.4 1.0
CA C:ASP110 5.0 25.1 1.0

Calcium binding site 4 out of 8 in 4elf

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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:Ca201

b:32.2
occ:1.00
 OD1 D:ASP110 2.4 23.9 1.0
O D:TYR108 2.5 23.5 1.0
OD2 D:ASP110 2.5 23.8 1.0
CG D:ASP110 2.8 23.9 1.0
O D:HOH403 2.9 35.3 1.0
O D:HOH350 3.0 42.6 1.0
O D:HOH362 3.0 41.3 1.0
C D:TYR108 3.5 23.9 1.0
CA D:TYR108 4.0 25.7 1.0
CB D:ASP110 4.3 23.9 1.0
CB D:TYR108 4.5 25.6 1.0
O D:HOH363 4.6 59.8 1.0
O D:HOH309 4.6 35.5 1.0
CG2 D:VAL3 4.6 29.1 1.0
C D:VAL109 4.6 21.9 1.0
N D:VAL109 4.6 23.1 1.0
N D:ASP110 4.7 22.5 1.0
O D:HOH374 4.7 21.4 1.0
O D:VAL109 4.7 21.7 1.0
CB D:VAL3 4.8 26.8 1.0
CA D:ASP110 4.9 24.2 1.0
O D:MET1 5.0 38.1 1.0
O D:HOH356 5.0 33.9 1.0

Calcium binding site 5 out of 8 in 4elf

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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:Ca201

b:39.8
occ:1.00
 OE2 D:GLU147 2.2 38.4 1.0
O E:HOH368 2.4 36.2 1.0
OD1 E:ASP110 2.5 30.1 1.0
O E:HOH304 2.6 24.9 1.0
O E:TYR108 2.6 27.6 1.0
OD2 E:ASP110 2.9 29.9 1.0
O E:HOH385 3.0 50.4 1.0
CG E:ASP110 3.0 29.9 1.0
CD D:GLU147 3.1 37.8 1.0
C E:TYR108 3.5 27.8 1.0
OE1 D:GLU147 3.8 37.2 1.0
CA E:TYR108 4.0 27.9 1.0
CG D:GLU147 4.1 38.1 1.0
O D:HOH348 4.3 37.4 1.0
CG2 E:VAL3 4.3 39.1 1.0
CB E:TYR108 4.3 27.3 1.0
CB E:ASP110 4.5 29.4 1.0
N E:VAL109 4.6 28.3 1.0
CB E:VAL3 4.6 36.3 1.0
C E:VAL109 4.6 28.5 1.0
O E:HOH335 4.7 32.6 1.0
N E:ASP110 4.7 28.5 1.0
O E:MET1 4.8 44.2 1.0
O E:VAL109 4.8 29.3 1.0
O E:HOH358 4.9 34.8 1.0

Calcium binding site 6 out of 8 in 4elf

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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:Ca201

b:44.2
occ:1.00
 OE2 G:GLU147 2.2 36.3 1.0
OD1 F:ASP110 2.3 37.7 1.0
O F:HOH356 2.4 32.9 1.0
O G:HOH369 2.4 39.8 1.0
O F:TYR108 2.5 29.1 1.0
O F:HOH382 2.9 40.9 1.0
CG F:ASP110 3.0 36.4 1.0
OD2 F:ASP110 3.0 36.4 1.0
CD G:GLU147 3.3 35.4 1.0
C F:TYR108 3.4 28.4 1.0
OE1 G:GLU147 3.8 34.0 1.0
CA F:TYR108 3.9 29.0 1.0
O F:HOH363 4.0 68.6 1.0
CB F:TYR108 4.3 29.4 1.0
O F:VAL109 4.3 28.5 1.0
CB F:ASP110 4.4 34.6 1.0
C F:VAL109 4.5 27.8 1.0
CG G:GLU147 4.5 35.8 1.0
N F:VAL109 4.6 27.8 1.0
N F:ASP110 4.7 36.6 1.0
O G:HOH402 4.8 51.4 1.0
CA F:ASP110 4.9 35.1 1.0
CG2 F:VAL3 4.9 36.0 1.0
O F:MET1 5.0 38.4 1.0

Calcium binding site 7 out of 8 in 4elf

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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:Ca201

b:39.5
occ:1.00
 OD1 G:ASP110 2.3 25.6 1.0
O G:HOH383 2.4 38.3 1.0
O G:HOH403 2.4 22.1 1.0
O G:TYR108 2.5 27.1 1.0
O G:HOH385 2.5 31.8 1.0
OD2 G:ASP110 2.7 25.8 1.0
CG G:ASP110 2.8 25.3 1.0
C G:TYR108 3.5 26.7 1.0
CA G:TYR108 4.1 28.2 1.0
CB G:ASP110 4.3 24.7 1.0
CG2 G:VAL3 4.4 34.8 1.0
CB G:TYR108 4.5 28.4 1.0
O G:MET1 4.6 42.1 1.0
C G:VAL109 4.6 23.7 1.0
N G:VAL109 4.6 25.3 1.0
O G:HOH353 4.7 34.9 1.0
O G:VAL109 4.7 24.0 1.0
N G:ASP110 4.7 23.7 1.0
O G:HOH370 4.7 60.9 1.0
CB G:VAL3 4.8 32.7 1.0
CA G:ASP110 4.9 24.6 1.0

Calcium binding site 8 out of 8 in 4elf

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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:66.5
occ:1.00
 OD1 H:ASP110 2.4 48.0 1.0
O H:HOH368 2.4 56.0 1.0
OD2 H:ASP110 2.5 47.4 1.0
CG H:ASP110 2.8 46.4 1.0
O H:TYR108 3.2 39.9 1.0
C H:TYR108 3.7 40.2 1.0
CA H:TYR108 4.0 42.3 1.0
O H:VAL109 4.1 40.5 1.0
O H:HOH355 4.1 53.8 1.0
CB H:ASP110 4.2 43.6 1.0
C H:VAL109 4.3 38.9 1.0
N H:VAL109 4.5 39.1 1.0
CB H:TYR108 4.5 43.5 1.0
N H:ASP110 4.6 39.0 1.0
CA H:ASP110 4.7 40.7 1.0
NZ H:LYS160 5.0 60.8 1.0
O H:PRO107 5.0 45.5 1.0
CA H:VAL109 5.0 37.6 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 23:58:01 2024

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