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Calcium in PDB 4ele: 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: 4ele 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) 28.09 / 2.35
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.545, 136.302, 168.554, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 25.3

Other elements in 4ele:

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

Calcium binding site 1 out of 8 in 4ele

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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:41.8
occ:1.00
 OD1 A:ASP110 2.0 26.0 1.0
O A:HOH459 2.3 34.0 1.0
O A:HOH460 2.6 29.5 1.0
O A:HOH458 2.6 37.4 1.0
O A:TYR108 2.8 24.1 1.0
CG A:ASP110 3.0 22.8 1.0
OD2 A:ASP110 3.5 20.6 1.0
C A:TYR108 3.7 23.8 1.0
CA A:TYR108 4.2 24.0 1.0
CB A:ASP110 4.3 20.3 1.0
O A:VAL109 4.5 19.4 1.0
C A:VAL109 4.5 17.2 1.0
N A:ASP110 4.6 13.7 1.0
N A:VAL109 4.7 24.3 1.0
CA A:ASP110 4.8 17.6 1.0
CB A:TYR108 4.9 23.3 1.0

Calcium binding site 2 out of 8 in 4ele

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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:29.0
occ:1.00
 O B:HOH425 1.9 31.3 1.0
O B:HOH309 2.4 17.6 1.0
OE2 H:GLU147 2.7 31.6 1.0
OD1 B:ASP110 2.9 19.7 1.0
OD2 B:ASP110 2.9 20.0 1.0
O B:TYR108 3.0 16.6 1.0
O B:HOH301 3.1 22.0 1.0
CG B:ASP110 3.2 19.4 1.0
CD H:GLU147 3.5 24.2 1.0
OE1 H:GLU147 3.6 25.0 1.0
O H:HOH365 3.6 28.7 1.0
C B:TYR108 3.7 17.5 1.0
CA B:TYR108 4.0 16.1 1.0
CB B:TYR108 4.5 13.9 1.0
O B:HOH316 4.5 18.8 1.0
CB B:ASP110 4.6 16.2 1.0
CG2 B:VAL3 4.7 18.5 1.0
N B:VAL109 4.8 17.2 1.0
CG H:GLU147 4.8 19.8 1.0
C B:VAL109 4.9 16.8 1.0
N B:ASP110 5.0 12.1 1.0
O B:HOH350 5.0 25.4 1.0

Calcium binding site 3 out of 8 in 4ele

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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:26.4
occ:1.00
 O A:HOH461 1.7 39.4 1.0
O C:TYR108 2.8 15.7 1.0
OD1 C:ASP110 2.8 18.7 1.0
O C:HOH308 2.8 21.4 1.0
OE2 A:GLU147 2.8 19.8 1.0
OD2 C:ASP110 2.8 19.1 1.0
O C:HOH335 2.8 23.1 1.0
CG C:ASP110 3.1 17.6 1.0
CD A:GLU147 3.4 20.3 1.0
C C:TYR108 3.6 14.0 1.0
CA C:TYR108 4.0 15.6 1.0
CG A:GLU147 4.1 17.5 1.0
OE1 A:GLU147 4.1 23.2 1.0
O A:HOH331 4.4 18.9 1.0
CB C:TYR108 4.4 15.6 1.0
O C:HOH309 4.5 20.7 1.0
CG2 C:VAL3 4.5 12.3 1.0
CB C:ASP110 4.6 14.3 1.0
N C:VAL109 4.7 13.9 1.0
O C:HOH420 4.8 32.7 1.0
O C:HOH310 4.8 17.1 1.0
C C:VAL109 4.8 14.6 1.0
O C:VAL109 4.8 18.1 1.0
O C:MET1 4.8 27.6 1.0
O C:HOH359 4.8 23.1 1.0
N C:ASP110 4.9 14.3 1.0
CB C:VAL3 4.9 15.1 1.0

Calcium binding site 4 out of 8 in 4ele

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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:30.8
occ:1.00
 O D:HOH309 2.6 21.5 1.0
OD1 D:ASP110 2.8 20.8 1.0
O D:HOH392 2.8 23.4 1.0
O D:TYR108 2.9 22.2 1.0
OD2 D:ASP110 2.9 22.3 1.0
CG D:ASP110 3.2 23.4 1.0
O D:HOH364 3.3 31.4 1.0
C D:TYR108 3.7 20.6 1.0
CA D:TYR108 4.1 18.7 1.0
O D:HOH329 4.2 23.2 1.0
CB D:TYR108 4.5 17.8 1.0
CB D:ASP110 4.7 19.0 1.0
O D:VAL109 4.8 17.9 1.0
O D:HOH345 4.8 23.4 1.0
C D:VAL109 4.8 17.5 1.0
N D:VAL109 4.8 16.9 1.0
CG2 D:VAL3 4.9 14.7 1.0

Calcium binding site 5 out of 8 in 4ele

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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:36.8
occ:1.00
 O E:HOH420 2.2 29.8 1.0
O E:HOH421 2.3 29.6 1.0
O E:HOH419 2.3 28.9 1.0
OD1 E:ASP110 2.8 25.5 1.0
OE2 D:GLU147 2.9 32.2 1.0
O E:TYR108 2.9 23.6 1.0
OD2 E:ASP110 3.2 21.6 1.0
CD D:GLU147 3.3 29.1 1.0
CG E:ASP110 3.3 29.0 1.0
O E:HOH392 3.5 36.5 1.0
C E:TYR108 3.7 19.9 1.0
OE1 D:GLU147 3.8 32.3 1.0
CA E:TYR108 4.0 18.1 1.0
CG D:GLU147 4.1 25.6 1.0
O E:HOH314 4.3 22.0 1.0
O E:HOH362 4.5 31.5 1.0
CG2 E:VAL3 4.5 23.7 1.0
CB E:TYR108 4.5 17.9 1.0
N E:VAL109 4.8 23.1 1.0
CB E:ASP110 4.8 20.2 1.0
O E:MET1 4.9 29.5 1.0
C E:VAL109 4.9 19.5 1.0
O E:VAL109 4.9 20.3 1.0
O E:HOH347 5.0 25.7 1.0
CB E:VAL3 5.0 21.7 1.0

Calcium binding site 6 out of 8 in 4ele

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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:38.8
occ:1.00
 O F:HOH413 2.2 34.7 1.0
O F:HOH386 2.6 27.3 1.0
OE2 G:GLU147 2.7 25.1 1.0
OD1 F:ASP110 2.8 25.5 1.0
O F:TYR108 3.0 20.8 1.0
OD2 F:ASP110 3.2 24.0 1.0
CG F:ASP110 3.4 27.1 1.0
CD G:GLU147 3.4 27.5 1.0
OE1 G:GLU147 3.4 25.1 1.0
C F:TYR108 3.9 17.5 1.0
O F:HOH321 3.9 28.9 1.0
CA F:TYR108 4.3 22.1 1.0
CG G:GLU147 4.8 26.1 1.0
O F:VAL109 4.8 23.2 1.0
CB F:TYR108 4.8 20.7 1.0
CB F:ASP110 4.8 25.1 1.0
C F:VAL109 5.0 20.3 1.0

Calcium binding site 7 out of 8 in 4ele

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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:36.8
occ:1.00
 O G:HOH431 1.9 43.1 1.0
O G:TYR108 2.7 19.1 1.0
O G:HOH307 2.7 20.9 1.0
OD1 G:ASP110 2.8 19.7 1.0
O G:HOH309 2.8 28.1 1.0
OD2 G:ASP110 2.9 23.6 1.0
CG G:ASP110 3.2 23.6 1.0
C G:TYR108 3.7 18.8 1.0
CA G:TYR108 4.2 21.1 1.0
O G:HOH306 4.5 16.9 1.0
CB G:TYR108 4.6 23.6 1.0
CG2 G:VAL3 4.6 21.9 1.0
CB G:ASP110 4.7 14.7 1.0
O G:MET1 4.7 34.5 1.0
O G:HOH391 4.8 29.4 1.0
O G:VAL109 4.8 18.1 1.0
C G:VAL109 4.8 17.6 1.0
N G:VAL109 4.8 18.6 1.0
CB G:VAL3 4.9 18.1 1.0
O G:HOH411 5.0 43.5 1.0

Calcium binding site 8 out of 8 in 4ele

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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:Ca202

b:54.0
occ:1.00
 OD2 H:ASP110 2.1 33.8 1.0
O H:HOH397 2.3 37.1 1.0
O H:HOH398 2.4 30.4 1.0
OD1 H:ASP110 2.7 27.9 1.0
CG H:ASP110 2.8 28.7 1.0
O H:TYR108 3.1 27.1 1.0
C H:TYR108 4.0 27.3 1.0
CB H:ASP110 4.2 32.8 1.0
CA H:TYR108 4.4 29.3 1.0
O H:HOH385 4.4 37.1 1.0
O H:MET1 4.5 41.2 1.0
O H:HOH320 4.7 31.3 1.0
O H:VAL109 4.8 25.9 1.0
C H:VAL109 4.8 26.5 1.0
CB H:TYR108 4.9 29.3 1.0
N H:ASP110 4.9 27.1 1.0
CG2 H:VAL3 4.9 33.2 1.0
CA H:ASP110 5.0 26.3 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 23:58:00 2024

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