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Calcium in PDB 4elh: 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: 4elh 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) 43.78 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.350, 136.034, 168.360, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 25.2

Other elements in 4elh:

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

Calcium binding site 1 out of 8 in 4elh

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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:35.8
occ:1.00
 OD1 A:ASP110 2.4 22.3 1.0
O A:TYR108 2.6 23.7 1.0
O A:HOH416 2.7 34.5 1.0
O A:HOH417 2.7 38.8 1.0
O A:HOH445 2.8 25.6 1.0
OD2 A:ASP110 2.9 27.1 1.0
CG A:ASP110 2.9 30.1 1.0
C A:TYR108 3.6 29.1 1.0
CA A:TYR108 4.1 27.9 1.0
CB A:ASP110 4.4 27.6 1.0
CB A:TYR108 4.5 30.1 1.0
C A:VAL109 4.5 20.1 1.0
O A:VAL109 4.6 24.2 1.0
O A:HOH350 4.6 37.9 1.0
N A:VAL109 4.6 21.9 1.0
N A:ASP110 4.7 21.2 1.0
CG2 A:VAL3 4.8 21.6 1.0
O A:MET1 4.9 37.9 1.0
CA A:ASP110 4.9 25.0 1.0
CB A:VAL3 4.9 27.8 1.0

Calcium binding site 2 out of 8 in 4elh

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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
H:Ca202

b:45.3
occ:1.00
 OD1 H:ASP110 2.6 34.4 1.0
O H:HOH426 2.6 42.0 1.0
O H:TYR108 2.7 37.0 1.0
O H:HOH427 2.7 41.2 1.0
O H:HOH398 2.8 36.5 1.0
OD2 H:ASP110 2.9 42.7 1.0
CG H:ASP110 3.0 35.8 1.0
C H:TYR108 3.6 38.1 1.0
CA H:TYR108 3.9 26.0 1.0
O H:HOH417 4.3 44.0 1.0
CB H:TYR108 4.4 28.9 1.0
CB H:ASP110 4.5 34.6 1.0
N H:VAL109 4.6 32.9 1.0
C H:VAL109 4.7 27.3 1.0
NZ H:LYS160 4.7 43.8 1.0
CG2 H:VAL3 4.7 33.6 1.0
O H:VAL109 4.7 30.9 1.0
N H:ASP110 4.8 33.2 1.0
O H:HOH402 4.8 35.3 1.0
O H:MET1 4.8 47.2 1.0
CB H:VAL3 5.0 29.6 1.0

Calcium binding site 3 out of 8 in 4elh

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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:26.6
occ:1.00
 OE2 A:GLU147 2.5 36.6 1.0
O C:HOH321 2.5 28.4 1.0
O C:TYR108 2.5 21.1 1.0
O C:HOH302 2.6 23.4 1.0
OD1 C:ASP110 2.6 20.8 1.0
O C:HOH303 2.6 24.1 1.0
OD2 C:ASP110 2.7 27.4 1.0
CG C:ASP110 3.0 24.6 1.0
CD A:GLU147 3.3 31.2 1.0
C C:TYR108 3.5 23.1 1.0
OE1 A:GLU147 4.0 30.3 1.0
CA C:TYR108 4.0 21.2 1.0
CG A:GLU147 4.1 25.8 1.0
CB C:TYR108 4.4 23.4 1.0
CB C:ASP110 4.4 20.3 1.0
O A:HOH384 4.4 42.0 1.0
O C:HOH452 4.5 49.0 1.0
CG2 C:VAL3 4.5 18.4 1.0
O A:HOH388 4.6 41.4 1.0
O C:MET1 4.6 34.2 1.0
N C:VAL109 4.6 18.0 1.0
C C:VAL109 4.7 22.8 1.0
O C:HOH369 4.7 27.2 1.0
CB C:VAL3 4.7 26.7 1.0
N C:ASP110 4.7 15.1 1.0
O C:HOH355 4.7 25.9 1.0
O C:HOH305 4.9 23.5 1.0
O C:VAL109 4.9 24.9 1.0
CA C:ASP110 5.0 20.5 1.0

Calcium binding site 4 out of 8 in 4elh

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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
B:Ca201

b:29.1
occ:1.00
 OE2 H:GLU147 2.4 31.0 1.0
OD1 B:ASP110 2.5 22.5 1.0
O B:TYR108 2.6 21.6 1.0
O B:HOH316 2.6 34.7 1.0
O B:HOH313 2.6 30.1 1.0
O B:HOH301 2.6 21.1 1.0
OD2 B:ASP110 2.9 32.8 1.0
CG B:ASP110 3.0 28.9 1.0
CD H:GLU147 3.3 34.7 1.0
C B:TYR108 3.5 25.3 1.0
OE1 H:GLU147 3.9 35.2 1.0
O H:HOH407 4.0 41.9 1.0
CA B:TYR108 4.0 20.6 1.0
CG H:GLU147 4.2 26.3 1.0
CB B:TYR108 4.4 16.8 1.0
CG2 B:VAL3 4.4 21.8 1.0
CB B:ASP110 4.5 24.0 1.0
O B:HOH468 4.6 36.7 1.0
N B:VAL109 4.6 23.2 1.0
C B:VAL109 4.6 20.5 1.0
O B:HOH422 4.7 34.3 1.0
N B:ASP110 4.7 15.2 1.0
CB B:VAL3 4.7 20.3 1.0
O B:MET1 4.8 34.0 1.0
O B:VAL109 4.8 20.8 1.0
CA B:ASP110 5.0 16.4 1.0
O B:HOH326 5.0 25.9 1.0

Calcium binding site 5 out of 8 in 4elh

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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
G:Ca202

b:28.4
occ:1.00
 OD1 G:ASP110 2.5 23.9 1.0
O G:TYR108 2.5 26.1 1.0
O G:HOH433 2.5 29.5 1.0
O G:HOH432 2.6 25.5 1.0
O G:HOH307 2.6 25.2 1.0
OD2 G:ASP110 2.7 32.9 1.0
CG G:ASP110 2.9 23.5 1.0
C G:TYR108 3.5 20.8 1.0
CA G:TYR108 4.1 24.6 1.0
CG2 G:VAL3 4.3 19.4 1.0
CB G:ASP110 4.4 17.1 1.0
CB G:TYR108 4.4 29.9 1.0
O G:HOH319 4.5 25.8 1.0
CB G:VAL3 4.5 28.8 1.0
N G:VAL109 4.6 19.6 1.0
C G:VAL109 4.6 16.5 1.0
N G:ASP110 4.7 18.0 1.0
O G:HOH434 4.7 34.7 1.0
O G:MET1 4.8 40.5 1.0
O G:VAL109 4.8 17.6 1.0
O G:HOH447 4.9 31.8 1.0
CA G:ASP110 5.0 24.8 1.0
CA G:VAL109 5.0 16.3 1.0

Calcium binding site 6 out of 8 in 4elh

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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:36.2
occ:1.00
 OE2 G:GLU147 2.4 29.4 1.0
O F:TYR108 2.5 24.4 1.0
OD1 F:ASP110 2.5 28.2 1.0
O F:HOH315 2.6 34.0 1.0
O F:HOH310 2.6 35.7 1.0
O F:HOH307 2.7 35.6 1.0
OD2 F:ASP110 2.8 24.0 1.0
CG F:ASP110 3.0 30.4 1.0
CD G:GLU147 3.4 33.8 1.0
C F:TYR108 3.5 24.0 1.0
OE1 G:GLU147 3.7 25.3 1.0
CA F:TYR108 4.0 22.5 1.0
O F:HOH461 4.3 38.4 1.0
CB F:TYR108 4.4 20.5 1.0
CB F:ASP110 4.4 27.1 1.0
N F:VAL109 4.6 25.4 1.0
C F:VAL109 4.6 23.6 1.0
CG G:GLU147 4.6 34.0 1.0
O F:VAL109 4.6 26.7 1.0
CG2 F:VAL3 4.7 22.1 1.0
N F:ASP110 4.7 20.8 1.0
O F:MET1 4.8 36.1 1.0
O F:HOH373 4.9 30.3 1.0
CB F:VAL3 4.9 22.1 1.0
CA F:VAL109 5.0 24.2 1.0
CA F:ASP110 5.0 24.9 1.0

Calcium binding site 7 out of 8 in 4elh

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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
D:Ca202

b:30.2
occ:1.00
 OD1 D:ASP110 2.4 19.9 1.0
O D:HOH378 2.5 29.5 1.0
O D:TYR108 2.6 23.6 1.0
OD2 D:ASP110 2.7 25.0 1.0
CG D:ASP110 2.9 24.3 1.0
C D:TYR108 3.6 24.8 1.0
CA D:TYR108 4.0 26.8 1.0
CB D:TYR108 4.3 27.6 1.0
CB D:ASP110 4.4 26.2 1.0
O D:HOH367 4.4 38.7 1.0
CG2 D:VAL3 4.5 21.9 1.0
O D:MET1 4.6 37.5 1.0
CB D:VAL3 4.7 19.4 1.0
C D:VAL109 4.7 22.4 1.0
N D:VAL109 4.7 21.4 1.0
N D:ASP110 4.7 17.3 1.0
O D:VAL109 4.9 21.1 1.0
CA D:ASP110 4.9 25.2 1.0
O D:HOH308 5.0 33.8 1.0

Calcium binding site 8 out of 8 in 4elh

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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
E:Ca202

b:33.2
occ:1.00
 OE2 D:GLU147 2.4 37.5 1.0
O E:TYR108 2.5 23.1 1.0
O E:HOH318 2.5 31.1 1.0
O E:HOH301 2.5 25.3 1.0
OD1 E:ASP110 2.5 34.8 1.0
O E:HOH309 2.6 34.5 1.0
OD2 E:ASP110 2.8 28.8 1.0
CG E:ASP110 3.0 37.1 1.0
CD D:GLU147 3.4 40.3 1.0
C E:TYR108 3.5 24.6 1.0
CA E:TYR108 4.0 28.9 1.0
CG D:GLU147 4.1 35.8 1.0
CB E:TYR108 4.3 25.2 1.0
O D:HOH375 4.3 49.1 1.0
OE1 D:GLU147 4.3 35.7 1.0
O E:HOH310 4.4 29.0 1.0
CG2 E:VAL3 4.4 25.6 1.0
CB E:ASP110 4.4 22.1 1.0
N E:VAL109 4.6 22.6 1.0
CB E:VAL3 4.6 29.7 1.0
C E:VAL109 4.7 24.7 1.0
N E:ASP110 4.7 20.6 1.0
O E:MET1 4.8 41.1 1.0
O E:VAL109 4.9 27.1 1.0
O E:HOH313 4.9 31.9 1.0
O D:HOH326 4.9 24.0 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 23:59:34 2024

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