Calcium in PDB 4elb: 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: 4elb 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) 47.94 / 2.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.874, 135.444, 168.194, 90.00, 90.00, 90.00
R / Rfree (%) 24.3 / 30.9

Other elements in 4elb:

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

Calcium binding site 1 out of 8 in 4elb

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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:61.0
occ:1.00
 OD2 A:ASP110 2.2 36.6 1.0
OD1 A:ASP110 2.3 39.8 1.0
CG A:ASP110 2.6 34.8 1.0
O A:MET1 3.5 19.9 1.0
O A:TYR108 3.9 24.3 1.0
CB A:ASP110 4.0 35.7 1.0
C A:MET1 4.6 21.8 1.0
N A:VAL3 4.7 24.0 1.0
CG2 A:VAL3 4.7 20.4 1.0
CB A:VAL3 5.0 24.1 1.0

Calcium binding site 2 out of 8 in 4elb

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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


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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:Ca201

b:0.7
occ:1.00
 OD2 H:ASP110 2.2 53.5 1.0
OD1 H:ASP110 2.2 49.2 1.0
O H:HOH358 2.3 48.9 1.0
O H:TYR108 2.3 43.1 1.0
O H:HOH347 2.4 18.4 1.0
CG H:ASP110 2.4 47.6 1.0
C H:TYR108 3.4 40.3 1.0
CB H:ASP110 3.9 39.0 1.0
CA H:TYR108 4.1 24.9 1.0
N H:ASP110 4.3 21.8 1.0
CG2 H:VAL3 4.3 22.3 1.0
C H:VAL109 4.3 19.4 1.0
CB H:TYR108 4.4 21.9 1.0
N H:VAL109 4.4 36.2 1.0
CB H:VAL3 4.5 32.7 1.0
O H:MET1 4.5 26.9 1.0
O H:VAL109 4.5 15.2 1.0
CA H:ASP110 4.5 24.5 1.0
N H:VAL3 4.6 32.2 1.0
CA H:VAL109 4.7 19.9 1.0
NZ H:LYS160 4.9 40.2 1.0

Calcium binding site 3 out of 8 in 4elb

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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:24.0
occ:1.00
 OE2 A:GLU147 2.4 22.1 1.0
O C:HOH342 2.4 20.7 1.0
OD1 C:ASP110 2.4 25.4 1.0
O C:TYR108 2.4 20.6 1.0
OD2 C:ASP110 2.5 16.1 1.0
CG C:ASP110 2.8 14.5 1.0
O C:HOH347 2.9 30.8 1.0
CD A:GLU147 3.3 19.7 1.0
C C:TYR108 3.5 19.2 1.0
CA C:TYR108 4.0 17.7 1.0
OE1 A:GLU147 4.0 24.4 1.0
CG A:GLU147 4.1 15.2 1.0
CB C:ASP110 4.3 20.3 1.0
O C:HOH376 4.3 15.2 1.0
CB C:TYR108 4.3 13.7 1.0
O A:HOH346 4.4 36.6 1.0
O C:MET1 4.6 48.3 1.0
N C:VAL109 4.6 27.3 1.0
CG2 C:VAL3 4.6 25.8 1.0
C C:VAL109 4.7 22.2 1.0
N C:ASP110 4.7 20.6 1.0
O C:HOH375 4.7 12.8 1.0
CB C:VAL3 4.8 20.5 1.0
O A:HOH390 4.8 58.1 1.0
O C:VAL109 4.8 17.7 1.0
O C:HOH325 4.9 22.7 1.0
CA C:ASP110 4.9 21.8 1.0

Calcium binding site 4 out of 8 in 4elb

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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:32.0
occ:1.00
 OE2 H:GLU147 2.2 24.5 1.0
O B:TYR108 2.3 21.2 1.0
O B:HOH314 2.4 20.2 1.0
O B:HOH330 2.4 33.4 1.0
OD1 B:ASP110 2.4 20.0 1.0
OD2 B:ASP110 2.6 17.1 1.0
CG B:ASP110 2.8 20.8 1.0
CD H:GLU147 3.2 23.5 1.0
C B:TYR108 3.3 16.4 1.0
CA B:TYR108 3.8 22.0 1.0
OE1 H:GLU147 3.9 30.8 1.0
CG H:GLU147 4.1 20.8 1.0
CB B:TYR108 4.2 8.7 1.0
O B:HOH332 4.3 23.9 1.0
CB B:ASP110 4.3 10.1 1.0
CG2 B:VAL3 4.3 9.5 1.0
N B:VAL109 4.4 14.1 1.0
C B:VAL109 4.6 18.1 1.0
N B:ASP110 4.6 13.2 1.0
CB B:VAL3 4.6 9.1 1.0
O B:MET1 4.7 25.6 1.0
O B:VAL109 4.8 31.9 1.0
CA B:VAL109 4.9 21.7 1.0
CA B:ASP110 4.9 16.6 1.0

Calcium binding site 5 out of 8 in 4elb

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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:Ca201

b:27.4
occ:1.00
 OD1 G:ASP110 2.2 34.1 1.0
O G:HOH344 2.3 18.1 1.0
OD2 G:ASP110 2.5 41.5 1.0
CG G:ASP110 2.7 34.7 1.0
O G:TYR108 2.7 19.8 1.0
C G:TYR108 3.7 21.6 1.0
CB G:ASP110 4.2 24.2 1.0
CA G:TYR108 4.3 20.0 1.0
CG2 G:VAL3 4.4 10.4 1.0
O G:MET1 4.5 45.7 1.0
C G:VAL109 4.6 14.3 1.0
CB G:VAL3 4.7 10.1 1.0
N G:ASP110 4.7 17.1 1.0
CB G:TYR108 4.7 20.6 1.0
N G:VAL109 4.8 22.9 1.0
O G:VAL109 4.8 22.2 1.0
CA G:ASP110 4.8 28.0 1.0

Calcium binding site 6 out of 8 in 4elb

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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:33.6
occ:1.00
 O F:HOH355 2.3 40.1 1.0
OE2 G:GLU147 2.4 47.4 1.0
O G:HOH371 2.4 27.1 1.0
OD1 F:ASP110 2.4 32.0 1.0
O F:TYR108 3.0 34.6 1.0
CG F:ASP110 3.3 35.5 1.0
CD G:GLU147 3.3 44.8 1.0
OD2 F:ASP110 3.4 43.6 1.0
OE1 G:GLU147 3.6 48.6 1.0
C F:TYR108 3.7 24.0 1.0
NZ F:LYS160 3.7 22.0 1.0
CA F:TYR108 4.1 19.0 1.0
O F:HOH323 4.3 36.3 1.0
CB F:TYR108 4.7 11.8 1.0
CG G:GLU147 4.7 37.3 1.0
O F:VAL109 4.7 17.0 1.0
CB F:ASP110 4.7 27.5 1.0
N F:VAL109 4.8 29.5 1.0
C F:VAL109 4.8 24.9 1.0

Calcium binding site 7 out of 8 in 4elb

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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:Ca201

b:43.9
occ:1.00
 O D:HOH381 1.7 47.1 1.0
O D:HOH382 1.9 29.1 1.0
O D:HOH350 2.1 36.3 1.0
OD1 D:ASP110 2.3 32.7 1.0
O D:TYR108 2.4 36.6 1.0
OD2 D:ASP110 2.5 23.6 1.0
CG D:ASP110 2.7 22.6 1.0
C D:TYR108 3.5 27.8 1.0
CA D:TYR108 4.1 33.7 1.0
O D:HOH310 4.1 10.4 1.0
O D:HOH342 4.2 26.2 1.0
CB D:ASP110 4.2 16.3 1.0
O D:HOH365 4.3 34.6 1.0
CB D:TYR108 4.4 22.9 1.0
C D:VAL109 4.5 10.2 1.0
N D:ASP110 4.5 7.4 1.0
O D:HOH374 4.6 25.8 1.0
N D:VAL109 4.6 17.3 1.0
CG2 D:VAL3 4.6 7.0 1.0
O D:MET1 4.7 24.4 1.0
O D:VAL109 4.7 8.2 1.0
CA D:ASP110 4.7 22.4 1.0
CB D:VAL3 4.8 14.9 1.0
CA D:VAL109 4.9 17.4 1.0

Calcium binding site 8 out of 8 in 4elb

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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:Ca201

b:34.1
occ:1.00
 OE1 D:GLU147 2.3 39.2 1.0
O E:TYR108 2.3 24.4 1.0
OD1 E:ASP110 2.4 14.3 1.0
O E:HOH389 2.4 41.3 1.0
OD2 E:ASP110 2.5 27.6 1.0
O E:HOH391 2.7 25.8 1.0
CG E:ASP110 2.7 22.2 1.0
O E:HOH325 3.0 18.9 1.0
CD D:GLU147 3.4 39.1 1.0
C E:TYR108 3.4 26.6 1.0
O E:HOH321 3.9 10.5 1.0
CA E:TYR108 3.9 13.3 1.0
CG D:GLU147 4.0 33.7 1.0
CB E:ASP110 4.2 15.2 1.0
O E:HOH353 4.2 18.6 1.0
CB E:TYR108 4.3 9.9 1.0
OE2 D:GLU147 4.3 40.9 1.0
CG2 E:VAL3 4.4 30.9 1.0
N E:VAL109 4.5 27.3 1.0
O E:MET1 4.5 17.7 1.0
C E:VAL109 4.5 29.2 1.0
N E:ASP110 4.5 25.9 1.0
CB E:VAL3 4.6 27.6 1.0
O E:VAL109 4.7 38.8 1.0
O E:HOH390 4.8 56.1 1.0
CA E:ASP110 4.8 27.6 1.0
CA E:VAL109 4.9 23.6 1.0
N E:VAL3 4.9 17.0 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 Dec 12 04:45:11 2020

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