Atomistry » Calcium » PDB 3fil-3fye » 3fl8
Atomistry »
  Calcium »
    PDB 3fil-3fye »
      3fl8 »

Calcium in PDB 3fl8: Crystal Structure of B. Anthracis Dihydrofolate Reductase (Dhfr) with RAB1, A Tmp-Dihydrophthalazine Derivative

Enzymatic activity of Crystal Structure of B. Anthracis Dihydrofolate Reductase (Dhfr) with RAB1, A Tmp-Dihydrophthalazine Derivative

All present enzymatic activity of Crystal Structure of B. Anthracis Dihydrofolate Reductase (Dhfr) with RAB1, A Tmp-Dihydrophthalazine Derivative:
1.5.1.3;

Protein crystallography data

The structure of Crystal Structure of B. Anthracis Dihydrofolate Reductase (Dhfr) with RAB1, A Tmp-Dihydrophthalazine Derivative, PDB code: 3fl8 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) 24.97 / 2.29
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.178, 135.920, 168.652, 90.00, 90.00, 90.00
R / Rfree (%) 20.6 / 25.4

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of B. Anthracis Dihydrofolate Reductase (Dhfr) with RAB1, A Tmp-Dihydrophthalazine Derivative (pdb code 3fl8). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 8 binding sites of Calcium where determined in the Crystal Structure of B. Anthracis Dihydrofolate Reductase (Dhfr) with RAB1, A Tmp-Dihydrophthalazine Derivative, PDB code: 3fl8:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Calcium binding site 1 out of 8 in 3fl8

Go back to Calcium Binding Sites List in 3fl8
Calcium binding site 1 out of 8 in the Crystal Structure of B. Anthracis Dihydrofolate Reductase (Dhfr) with RAB1, A Tmp-Dihydrophthalazine Derivative


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of B. Anthracis Dihydrofolate Reductase (Dhfr) with RAB1, A Tmp-Dihydrophthalazine Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca300

b:31.4
occ:1.00
 OD1 A:ASP110 2.4 19.3 1.0
O A:HOH266 2.5 26.7 1.0
O A:HOH209 2.6 34.4 1.0
O A:HOH178 2.7 19.7 1.0
O A:TYR108 2.7 20.2 1.0
OD2 A:ASP110 3.0 19.9 1.0
CG A:ASP110 3.0 24.1 1.0
C A:TYR108 3.7 20.3 1.0
CA A:TYR108 4.1 19.0 1.0
O A:HOH602 4.2 24.7 1.0
CB A:ASP110 4.5 21.6 1.0
O A:HOH1284 4.5 36.1 1.0
CB A:TYR108 4.6 18.8 1.0
O A:VAL109 4.6 19.2 1.0
C A:VAL109 4.7 18.4 1.0
N A:VAL109 4.7 25.3 1.0
N A:ASP110 4.8 16.5 1.0
CG2 A:VAL3 5.0 15.6 1.0
CA A:ASP110 5.0 20.3 1.0

Calcium binding site 2 out of 8 in 3fl8

Go back to Calcium Binding Sites List in 3fl8
Calcium binding site 2 out of 8 in the Crystal Structure of B. Anthracis Dihydrofolate Reductase (Dhfr) with RAB1, A Tmp-Dihydrophthalazine Derivative


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of B. Anthracis Dihydrofolate Reductase (Dhfr) with RAB1, A Tmp-Dihydrophthalazine Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca300

b:22.8
occ:1.00
 OE2 H:GLU147 2.4 31.2 1.0
O B:HOH168 2.5 14.7 1.0
O B:HOH204 2.5 22.3 1.0
O B:TYR108 2.6 14.2 1.0
OD1 B:ASP110 2.6 17.5 1.0
O B:HOH186 2.7 25.7 1.0
OD2 B:ASP110 2.8 21.4 1.0
CG B:ASP110 3.0 24.2 1.0
CD H:GLU147 3.2 24.9 1.0
C B:TYR108 3.5 15.8 1.0
OE1 H:GLU147 3.8 26.1 1.0
CA B:TYR108 3.9 17.3 1.0
CG H:GLU147 4.2 22.3 1.0
CB B:TYR108 4.3 15.8 1.0
O B:HOH184 4.4 24.3 1.0
CG2 B:VAL3 4.5 18.5 1.0
CB B:ASP110 4.5 18.1 1.0
N B:VAL109 4.6 18.1 1.0
C B:VAL109 4.7 16.7 1.0
O B:MET1 4.7 23.0 1.0
N B:ASP110 4.8 11.0 1.0
O B:VAL109 4.8 15.0 1.0
CB B:VAL3 4.8 16.5 1.0
O B:HOH316 4.8 29.2 1.0

Calcium binding site 3 out of 8 in 3fl8

Go back to Calcium Binding Sites List in 3fl8
Calcium binding site 3 out of 8 in the Crystal Structure of B. Anthracis Dihydrofolate Reductase (Dhfr) with RAB1, A Tmp-Dihydrophthalazine Derivative


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of B. Anthracis Dihydrofolate Reductase (Dhfr) with RAB1, A Tmp-Dihydrophthalazine Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca300

b:16.9
occ:1.00
 O C:HOH183 2.3 22.0 1.0
O C:TYR108 2.5 18.1 1.0
O C:HOH168 2.6 8.9 1.0
O C:HOH175 2.6 20.1 1.0
OE2 A:GLU147 2.6 30.5 1.0
OD1 C:ASP110 2.6 21.0 1.0
OD2 C:ASP110 2.8 22.9 1.0
CG C:ASP110 3.0 27.7 1.0
CD A:GLU147 3.4 22.9 1.0
C C:TYR108 3.4 16.7 1.0
CA C:TYR108 3.9 19.1 1.0
OE1 A:GLU147 4.0 26.8 1.0
CG A:GLU147 4.2 23.9 1.0
CB C:TYR108 4.2 17.0 1.0
CG2 C:VAL3 4.4 17.4 1.0
O C:HOH176 4.5 17.7 1.0
CB C:ASP110 4.5 15.0 1.0
N C:VAL109 4.5 18.1 1.0
O A:HOH326 4.6 25.0 1.0
C C:VAL109 4.6 16.4 1.0
CB C:VAL3 4.7 18.5 1.0
N C:ASP110 4.7 15.1 1.0
O C:MET1 4.7 16.7 1.0
O C:VAL109 4.8 16.8 1.0
O A:HOH174 4.9 17.4 1.0
O C:HOH172 4.9 17.6 1.0
CA C:VAL109 5.0 16.0 1.0

Calcium binding site 4 out of 8 in 3fl8

Go back to Calcium Binding Sites List in 3fl8
Calcium binding site 4 out of 8 in the Crystal Structure of B. Anthracis Dihydrofolate Reductase (Dhfr) with RAB1, A Tmp-Dihydrophthalazine Derivative


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Crystal Structure of B. Anthracis Dihydrofolate Reductase (Dhfr) with RAB1, A Tmp-Dihydrophthalazine Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca300

b:25.3
occ:1.00
 O D:HOH171 2.4 16.2 1.0
O D:TYR108 2.5 18.7 1.0
O D:HOH461 2.6 23.5 1.0
OD1 D:ASP110 2.6 15.8 1.0
O D:HOH1241 2.9 30.2 1.0
OD2 D:ASP110 2.9 21.7 1.0
CG D:ASP110 3.1 25.7 1.0
C D:TYR108 3.5 16.5 1.0
CA D:TYR108 3.9 18.4 1.0
O D:HOH1434 4.2 35.4 1.0
CB D:TYR108 4.2 15.6 1.0
CG2 D:VAL3 4.5 16.5 1.0
O D:HOH469 4.5 24.6 1.0
CB D:ASP110 4.6 18.6 1.0
N D:VAL109 4.6 17.2 1.0
C D:VAL109 4.7 15.2 1.0
O D:MET1 4.7 27.2 1.0
CB D:VAL3 4.8 15.0 1.0
O D:VAL109 4.8 14.1 1.0
N D:ASP110 4.8 12.6 1.0

Calcium binding site 5 out of 8 in 3fl8

Go back to Calcium Binding Sites List in 3fl8
Calcium binding site 5 out of 8 in the Crystal Structure of B. Anthracis Dihydrofolate Reductase (Dhfr) with RAB1, A Tmp-Dihydrophthalazine Derivative


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Crystal Structure of B. Anthracis Dihydrofolate Reductase (Dhfr) with RAB1, A Tmp-Dihydrophthalazine Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca300

b:26.2
occ:1.00
 OE2 D:GLU147 2.4 27.3 1.0
O E:HOH201 2.5 18.7 1.0
O E:HOH167 2.5 17.6 1.0
O E:TYR108 2.5 19.1 1.0
O D:HOH177 2.5 19.6 1.0
OD1 E:ASP110 2.6 22.6 1.0
OD2 E:ASP110 2.7 22.9 1.0
CG E:ASP110 3.0 25.1 1.0
CD D:GLU147 3.2 25.9 1.0
C E:TYR108 3.5 20.2 1.0
CG D:GLU147 3.8 24.3 1.0
CA E:TYR108 4.0 18.8 1.0
OE1 D:GLU147 4.0 34.2 1.0
O D:HOH272 4.1 31.6 1.0
CB E:TYR108 4.3 16.1 1.0
CG2 E:VAL3 4.3 17.4 1.0
CB E:ASP110 4.5 18.5 1.0
O E:HOH1259 4.6 32.8 1.0
N E:VAL109 4.6 24.0 1.0
CB E:VAL3 4.6 18.6 1.0
C E:VAL109 4.6 18.3 1.0
O E:HOH223 4.7 25.4 1.0
O E:MET1 4.7 30.3 1.0
N E:ASP110 4.8 16.1 1.0
O E:VAL109 4.8 17.0 1.0
O E:HOH447 4.8 16.6 1.0
CB D:GLU147 5.0 27.6 1.0

Calcium binding site 6 out of 8 in 3fl8

Go back to Calcium Binding Sites List in 3fl8
Calcium binding site 6 out of 8 in the Crystal Structure of B. Anthracis Dihydrofolate Reductase (Dhfr) with RAB1, A Tmp-Dihydrophthalazine Derivative


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Crystal Structure of B. Anthracis Dihydrofolate Reductase (Dhfr) with RAB1, A Tmp-Dihydrophthalazine Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Ca300

b:27.6
occ:1.00
 OE2 G:GLU147 2.3 33.2 1.0
O F:HOH452 2.5 23.8 1.0
OD1 F:ASP110 2.5 20.4 1.0
O F:HOH174 2.6 27.7 1.0
O F:HOH755 2.6 31.6 1.0
O F:TYR108 2.6 21.3 1.0
OD2 F:ASP110 2.8 20.8 1.0
CG F:ASP110 2.9 25.9 1.0
CD G:GLU147 3.2 27.1 1.0
C F:TYR108 3.6 16.3 1.0
OE1 G:GLU147 3.7 32.6 1.0
CA F:TYR108 4.1 18.8 1.0
NZ F:LYS160 4.1 32.5 1.0
CG G:GLU147 4.3 25.5 1.0
CB F:ASP110 4.4 20.0 1.0
CB F:TYR108 4.4 16.5 1.0
CG2 F:VAL3 4.6 19.3 1.0
C F:VAL109 4.6 16.7 1.0
O F:VAL109 4.7 20.4 1.0
N F:VAL109 4.7 21.9 1.0
N F:ASP110 4.8 15.0 1.0
O F:MET1 4.8 34.7 1.0
CB F:VAL3 4.9 19.9 1.0
CA F:ASP110 5.0 21.5 1.0

Calcium binding site 7 out of 8 in 3fl8

Go back to Calcium Binding Sites List in 3fl8
Calcium binding site 7 out of 8 in the Crystal Structure of B. Anthracis Dihydrofolate Reductase (Dhfr) with RAB1, A Tmp-Dihydrophthalazine Derivative


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of Crystal Structure of B. Anthracis Dihydrofolate Reductase (Dhfr) with RAB1, A Tmp-Dihydrophthalazine Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Ca300

b:29.2
occ:1.00
 O G:HOH174 2.4 19.4 1.0
O G:HOH173 2.5 30.1 1.0
O G:TYR108 2.5 21.6 1.0
OD1 G:ASP110 2.7 17.5 1.0
O G:HOH179 2.7 29.8 1.0
OD2 G:ASP110 2.8 27.9 1.0
CG G:ASP110 3.0 27.8 1.0
C G:TYR108 3.5 17.5 1.0
CA G:TYR108 3.9 22.3 1.0
CB G:TYR108 4.2 17.7 1.0
CG2 G:VAL3 4.4 20.1 1.0
CB G:ASP110 4.5 15.9 1.0
N G:VAL109 4.6 20.3 1.0
O G:MET1 4.6 40.0 1.0
O G:HOH182 4.7 23.0 1.0
C G:VAL109 4.7 18.8 1.0
CB G:VAL3 4.7 17.5 1.0
O G:VAL109 4.8 16.1 1.0
N G:ASP110 4.8 16.5 1.0

Calcium binding site 8 out of 8 in 3fl8

Go back to Calcium Binding Sites List in 3fl8
Calcium binding site 8 out of 8 in the Crystal Structure of B. Anthracis Dihydrofolate Reductase (Dhfr) with RAB1, A Tmp-Dihydrophthalazine Derivative


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 8 of Crystal Structure of B. Anthracis Dihydrofolate Reductase (Dhfr) with RAB1, A Tmp-Dihydrophthalazine Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Ca300

b:40.9
occ:1.00
 OD1 H:ASP110 2.5 18.1 1.0
O H:HOH203 2.5 25.6 1.0
O H:TYR108 2.6 24.5 1.0
O H:HOH478 2.7 36.4 1.0
O H:HOH169 2.9 27.8 1.0
CG H:ASP110 3.1 27.6 1.0
OD2 H:ASP110 3.2 26.4 1.0
C H:TYR108 3.4 22.5 1.0
CA H:TYR108 3.8 20.1 1.0
O H:VAL109 4.4 21.1 1.0
CB H:TYR108 4.4 17.5 1.0
N H:VAL109 4.4 24.9 1.0
C H:VAL109 4.4 20.0 1.0
CB H:ASP110 4.5 22.5 1.0
O H:HOH436 4.6 35.6 1.0
N H:ASP110 4.7 17.9 1.0
NZ H:LYS160 4.8 42.7 1.0
CA H:ASP110 4.9 21.3 1.0
CA H:VAL109 4.9 23.2 1.0

Reference:

C.R.Bourne, R.A.Bunce, P.C.Bourne, K.D.Berlin, E.W.Barrow, W.W.Barrow. Crystal Structure of Bacillus Anthracis Dihydrofolate Reductase with the Dihydrophthalazine-Based Trimethoprim Derivative RAB1 Provides A Structural Explanation of Potency and Selectivity. Antimicrob.Agents Chemother. V. 53 3065 2009.
ISSN: ISSN 0066-4804
PubMed: 19364848
DOI: 10.1128/AAC.01666-08
Page generated: Sat Jul 13 10:10:37 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy