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Fluorine in PDB 8f85: Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM851

Enzymatic activity of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM851

All present enzymatic activity of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM851:
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 MAM851, PDB code: 8f85 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) 23.74 / 1.15
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 28.751, 66.156, 44.042, 90, 91.73, 90
R / Rfree (%) 12.4 / 13.1

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 MAM851 (pdb code 8f85). 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 MAM851, PDB code: 8f85:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 8f85

Go back to Fluorine Binding Sites List in 8f85
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 MAM851


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 MAM851 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:12.4
occ:1.00
F1 A:XKI202 0.0 12.4 1.0
C19 A:XKI202 1.3 10.7 1.0
F3 A:XKI202 2.1 11.4 1.0
F2 A:XKI202 2.1 11.3 1.0
C18 A:XKI202 2.4 10.1 1.0
C20 A:XKI202 2.7 11.9 1.0
CG2 A:ILE22 3.1 13.9 1.0
CG1 A:ILE22 3.3 12.5 1.0
CD1 A:ILE22 3.4 12.6 1.0
O A:HOH374 3.4 14.0 1.0
C17 A:XKI202 3.6 10.0 1.0
N7N A:NAP201 3.6 10.0 1.0
CZ2 A:TRP24 3.8 12.8 1.0
CB A:ILE22 3.8 13.0 1.0
NE1 A:TRP24 3.8 12.9 1.0
CE2 A:TRP24 4.0 12.3 1.0
C21 A:XKI202 4.1 12.2 1.0
C7N A:NAP201 4.2 10.1 1.0
C16 A:XKI202 4.2 9.4 1.0
O A:HOH398 4.2 20.5 1.0
OD2 A:ASP29 4.5 11.0 1.0
CB A:ALA9 4.6 10.4 1.0
O7N A:NAP201 4.7 11.4 1.0
N4 A:XKI202 4.7 9.5 1.0
C23 A:XKI202 4.7 10.8 1.0
CH2 A:TRP24 4.7 13.3 1.0
C3N A:NAP201 4.8 9.9 1.0
C3 A:XKI202 4.8 9.1 1.0
CD1 A:TRP24 4.9 13.5 1.0
C22 A:XKI202 4.9 11.3 1.0
O1 A:XKI202 4.9 9.6 1.0

Fluorine binding site 2 out of 3 in 8f85

Go back to Fluorine Binding Sites List in 8f85
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 MAM851


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 MAM851 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:11.3
occ:1.00
F2 A:XKI202 0.0 11.3 1.0
C19 A:XKI202 1.3 10.7 1.0
F3 A:XKI202 2.1 11.4 1.0
F1 A:XKI202 2.1 12.4 1.0
C18 A:XKI202 2.3 10.1 1.0
C7N A:NAP201 3.0 10.1 1.0
O1 A:XKI202 3.1 9.6 1.0
C17 A:XKI202 3.1 10.0 1.0
N7N A:NAP201 3.2 10.0 1.0
C3N A:NAP201 3.2 9.9 1.0
C16 A:XKI202 3.2 9.4 1.0
CD1 A:ILE22 3.3 12.6 1.0
C20 A:XKI202 3.3 11.9 1.0
C3 A:XKI202 3.3 9.1 1.0
O7N A:NAP201 3.4 11.4 1.0
C4N A:NAP201 3.7 10.1 1.0
C2N A:NAP201 3.7 9.8 1.0
CG1 A:ILE22 3.8 12.5 1.0
N4 A:XKI202 4.2 9.5 1.0
C6 A:XKI202 4.2 11.9 1.0
C2 A:XKI202 4.3 9.0 1.0
C23 A:XKI202 4.3 10.8 1.0
C4 A:XKI202 4.3 9.7 1.0
C21 A:XKI202 4.5 12.2 1.0
N1N A:NAP201 4.5 9.8 1.0
C5N A:NAP201 4.5 11.3 1.0
C5 A:XKI202 4.6 11.2 1.0
O A:HOH332 4.6 15.3 1.0
CG2 A:ILE22 4.7 13.9 1.0
CB A:ILE22 4.9 13.0 1.0
C22 A:XKI202 4.9 11.3 1.0
C6N A:NAP201 4.9 10.4 1.0
C1 A:XKI202 4.9 9.4 1.0
N3 A:XKI202 4.9 8.9 1.0

Fluorine binding site 3 out of 3 in 8f85

Go back to Fluorine Binding Sites List in 8f85
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 MAM851


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 MAM851 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:11.4
occ:1.00
F3 A:XKI202 0.0 11.4 1.0
C19 A:XKI202 1.3 10.7 1.0
F1 A:XKI202 2.1 12.4 1.0
F2 A:XKI202 2.1 11.3 1.0
C18 A:XKI202 2.4 10.1 1.0
C16 A:XKI202 2.7 9.4 1.0
C17 A:XKI202 2.9 10.0 1.0
N4 A:XKI202 2.9 9.5 1.0
CB A:ALA9 3.2 10.4 1.0
O7N A:NAP201 3.3 11.4 1.0
N7N A:NAP201 3.3 10.0 1.0
C3 A:XKI202 3.3 9.1 1.0
C7N A:NAP201 3.3 10.1 1.0
OD2 A:ASP29 3.4 11.0 1.0
C20 A:XKI202 3.5 11.9 1.0
C1 A:XKI202 3.6 9.4 1.0
O A:HOH374 3.7 14.0 1.0
N A:ALA9 3.9 9.4 1.0
O1 A:XKI202 3.9 9.6 1.0
C2 A:XKI202 4.0 9.0 1.0
CA A:ALA9 4.1 9.8 1.0
N2 A:XKI202 4.1 9.2 1.0
C23 A:XKI202 4.2 10.8 1.0
C3N A:NAP201 4.3 9.9 1.0
CZ2 A:TRP24 4.4 12.8 1.0
N1 A:XKI202 4.4 10.1 1.0
O A:ALA9 4.4 10.9 1.0
CG A:ASP29 4.5 11.0 1.0
C A:ALA9 4.7 10.2 1.0
C21 A:XKI202 4.7 12.2 1.0
NE1 A:TRP24 4.8 12.9 1.0
CD1 A:ILE22 4.8 12.6 1.0
C4N A:NAP201 4.9 10.1 1.0
C A:TRP8 4.9 9.0 1.0
OD1 A:ASP29 4.9 11.8 1.0
C22 A:XKI202 5.0 11.3 1.0
CE2 A:TRP24 5.0 12.3 1.0

Reference:

S.Lovell, K.P.Battaile, B.L.Staker. Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor MAM851 To Be Published.
Page generated: Thu Dec 28 04:26:26 2023

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