Fluorine in PDB 8f82: Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM845

Enzymatic activity of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM845

All present enzymatic activity of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM845:
1.5.1.3;

Protein crystallography data

The structure of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM845, PDB code: 8f82 was solved by Seattle Structural Genomics Center For Infectious Disease, Seattlestructural Genomics Center For Infectious Disease (Ssgcid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.02 / 1.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 28.666, 66.739, 44.025, 90, 90.48, 90
R / Rfree (%) 14.2 / 16.4

Other elements in 8f82:

The structure of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM845 also contains other interesting chemical elements:

Bromine (Br) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM845 (pdb code 8f82). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM845, PDB code: 8f82:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 8f82

Go back to Fluorine Binding Sites List in 8f82
Fluorine binding site 1 out of 3 in the Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM845


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM845 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:12.8
occ:1.00
 F1 A:XJT201 0.0 12.8 1.0
C20 A:XJT201 1.3 11.6 1.0
F2 A:XJT201 2.1 13.7 1.0
F3 A:XJT201 2.1 13.0 1.0
C19 A:XJT201 2.3 8.6 1.0
C21 A:XJT201 3.1 8.0 1.0
O A:LEU26 3.1 10.1 1.0
C18 A:XJT201 3.3 7.4 1.0
N A:LEU26 3.3 10.6 1.0
CB A:LEU26 3.4 10.7 1.0
CA A:LEU26 3.6 11.0 1.0
C A:LEU26 3.6 10.5 1.0
OD2 A:ASP29 3.8 8.5 1.0
BR A:BR204 4.0 11.3 1.0
NE1 A:TRP24 4.1 9.9 1.0
CB A:ASP29 4.2 9.0 1.0
N A:LEU30 4.3 8.0 1.0
C A:ARG25 4.3 11.0 1.0
C22 A:XJT201 4.4 8.0 1.0
CD1 A:TRP24 4.5 9.6 1.0
C17 A:XJT201 4.5 6.7 1.0
CG A:ASP29 4.5 8.3 1.0
CG A:LEU26 4.6 12.8 1.0
CA A:ARG25 4.7 11.8 0.4
CA A:ARG25 4.7 11.5 0.6
CB A:LEU30 4.7 8.5 0.4
N A:PRO27 4.7 11.7 1.0
CB A:LEU30 4.7 9.4 0.6
O A:HOH301 4.9 35.0 1.0
O A:TRP24 4.9 10.3 1.0
C A:ASP29 4.9 8.2 1.0
C23 A:XJT201 4.9 7.0 1.0
CA A:LEU30 4.9 8.4 0.4
CA A:LEU30 4.9 8.8 0.6
CA A:ASP29 5.0 9.1 1.0

Fluorine binding site 2 out of 3 in 8f82

Go back to Fluorine Binding Sites List in 8f82
Fluorine binding site 2 out of 3 in the Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM845


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM845 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:13.7
occ:1.00
 F2 A:XJT201 0.0 13.7 1.0
C20 A:XJT201 1.3 11.6 1.0
F3 A:XJT201 2.1 13.0 1.0
F1 A:XJT201 2.1 12.8 1.0
C19 A:XJT201 2.4 8.6 1.0
C18 A:XJT201 2.7 7.4 1.0
NE1 A:TRP24 3.0 9.9 1.0
CE2 A:TRP24 3.5 8.3 1.0
C21 A:XJT201 3.6 8.0 1.0
OD2 A:ASP29 3.7 8.5 1.0
CZ2 A:TRP24 3.8 9.1 1.0
CG2 A:ILE22 3.8 10.5 1.0
CD1 A:TRP24 3.9 9.6 1.0
C17 A:XJT201 4.1 6.7 1.0
CB A:ALA9 4.1 7.2 1.0
CD1 A:ILE22 4.4 11.2 1.0
CB A:LEU26 4.4 10.7 1.0
CG A:ASP29 4.5 8.3 1.0
CD2 A:TRP24 4.6 8.4 1.0
CB A:ASP29 4.7 9.0 1.0
CB A:ILE22 4.7 9.6 1.0
C22 A:XJT201 4.7 8.0 1.0
N A:LEU26 4.8 10.6 1.0
CG A:TRP24 4.8 9.3 1.0
O A:TRP24 4.8 10.3 1.0
N4 A:XJT201 4.9 6.2 1.0
C23 A:XJT201 4.9 7.0 1.0
C16 A:XJT201 4.9 6.4 1.0
CH2 A:TRP24 4.9 9.2 1.0
O A:LEU26 5.0 10.1 1.0

Fluorine binding site 3 out of 3 in 8f82

Go back to Fluorine Binding Sites List in 8f82
Fluorine binding site 3 out of 3 in the Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM845


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM845 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:13.0
occ:1.00
 F3 A:XJT201 0.0 13.0 1.0
C20 A:XJT201 1.3 11.6 1.0
F2 A:XJT201 2.1 13.7 1.0
F1 A:XJT201 2.1 12.8 1.0
C19 A:XJT201 2.4 8.6 1.0
C21 A:XJT201 2.9 8.0 1.0
O A:HOH301 3.1 35.0 1.0
O A:TRP24 3.4 10.3 1.0
C18 A:XJT201 3.5 7.4 1.0
CG2 A:ILE22 3.6 10.5 1.0
NE1 A:TRP24 3.9 9.9 1.0
CB A:ILE22 4.0 9.6 1.0
CD1 A:ILE22 4.1 11.2 1.0
N A:LEU26 4.1 10.6 1.0
CD1 A:TRP24 4.2 9.6 1.0
C22 A:XJT201 4.2 8.0 1.0
C A:TRP24 4.3 9.7 1.0
CA A:ARG25 4.3 11.8 0.4
CA A:ARG25 4.3 11.5 0.6
BR A:BR204 4.4 11.3 1.0
CE2 A:TRP24 4.5 8.3 1.0
C A:ARG25 4.6 11.0 1.0
CG1 A:ILE22 4.7 9.9 1.0
C17 A:XJT201 4.7 6.7 1.0
N A:ARG25 4.7 10.6 1.0
CB A:LEU26 4.9 10.7 1.0
CG A:TRP24 4.9 9.3 1.0
C23 A:XJT201 5.0 7.0 1.0
CA A:LEU26 5.0 11.0 1.0

Reference:

L.Liu, K.P.Battaile, S.Lovell, B.L.Staker. Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM845 To Be Published.
Page generated: Fri Aug 2 18:33:50 2024

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