Fluorine in PDB 7km8: Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From

Enzymatic activity of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From

All present enzymatic activity of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From:
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 Sddc-0001914, Orthorhombic Crystal From, PDB code: 7km8 was solved by Seattle Structural 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) 39.11 / 1.55
Space group I 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 78.03, 82.79, 133.12, 90, 90, 90
R / Rfree (%) 15.6 / 17.8

Other elements in 7km8:

The structure of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

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 Sddc-0001914, Orthorhombic Crystal From (pdb code 7km8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From, PDB code: 7km8:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 7km8

Go back to Fluorine Binding Sites List in 7km8
Fluorine binding site 1 out of 4 in the Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From


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 Sddc-0001914, Orthorhombic Crystal From within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:25.4
occ:1.00
 F24 A:WPD202 0.0 25.4 1.0
C23 A:WPD202 1.4 22.2 1.0
F25 A:WPD202 2.2 24.8 1.0
C22 A:WPD202 2.4 14.6 1.0
C26 A:WPD202 2.9 17.3 1.0
O B:HOH409 3.1 24.6 1.0
O27 A:WPD202 3.2 19.1 1.0
CD A:LYS34 3.5 27.2 1.0
O28 A:WPD202 3.7 17.3 1.0
C21 A:WPD202 3.7 14.7 1.0
O B:SER153 3.9 34.6 1.0
CA B:SER153 3.9 34.2 1.0
O A:HOH313 4.0 32.0 1.0
CB A:LYS34 4.0 15.6 1.0
O A:LEU30 4.0 13.8 1.0
CG A:LYS34 4.2 22.2 1.0
C B:SER153 4.3 38.3 1.0
O B:ARG152 4.4 40.3 1.0
CB A:LEU30 4.5 17.6 1.0
O A:HOH549 4.5 27.9 1.0
CB B:SER153 4.5 29.2 1.0
C A:LEU30 4.5 13.3 1.0
CE A:LYS34 4.5 36.2 1.0
NZ A:LYS34 4.5 40.4 1.0
C20 A:WPD202 4.8 12.3 1.0
N B:SER153 5.0 30.9 1.0
CG A:LEU30 5.0 19.4 1.0
CD2 A:LEU30 5.0 21.3 1.0
CA A:LEU30 5.0 14.2 1.0

Fluorine binding site 2 out of 4 in 7km8

Go back to Fluorine Binding Sites List in 7km8
Fluorine binding site 2 out of 4 in the Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From


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 Sddc-0001914, Orthorhombic Crystal From within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:24.8
occ:1.00
 F25 A:WPD202 0.0 24.8 1.0
C23 A:WPD202 1.4 22.2 1.0
F24 A:WPD202 2.2 25.4 1.0
C22 A:WPD202 2.4 14.6 1.0
C21 A:WPD202 2.9 14.7 1.0
O A:HOH549 3.5 27.9 1.0
C20 A:WPD202 3.6 12.3 1.0
CD2 A:LEU30 3.6 21.3 1.0
CB B:SER153 3.7 29.2 1.0
C19 A:WPD202 3.7 13.4 1.0
C26 A:WPD202 3.8 17.3 1.0
CA B:SER153 3.9 34.2 1.0
O B:SER153 4.1 34.6 1.0
O27 A:WPD202 4.1 19.1 1.0
CB B:ARG25 4.2 12.2 0.4
CB B:ARG25 4.2 12.2 0.6
CE1 A:HIS56 4.2 17.0 1.0
CG A:LEU30 4.2 19.4 1.0
CB A:LEU30 4.3 17.6 1.0
ND1 A:HIS56 4.4 17.3 1.0
O B:HOH409 4.5 24.6 1.0
C B:SER153 4.5 38.3 1.0
NE2 A:HIS56 4.5 13.8 1.0
CG B:ARG25 4.6 14.8 0.4
O A:HOH313 4.7 32.0 1.0
O28 A:WPD202 4.7 17.3 1.0
CG B:ARG25 4.7 14.7 0.6
C29 A:WPD202 4.7 11.5 1.0
CG A:HIS56 4.8 14.6 1.0
OG B:SER153 4.9 31.9 1.0
CD2 A:HIS56 4.9 16.8 1.0
C18 A:WPD202 4.9 11.6 1.0

Fluorine binding site 3 out of 4 in 7km8

Go back to Fluorine Binding Sites List in 7km8
Fluorine binding site 3 out of 4 in the Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From


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 Sddc-0001914, Orthorhombic Crystal From within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F203

b:16.1
occ:1.00
 F24 B:WPD203 0.0 16.1 1.0
C23 B:WPD203 1.4 13.3 1.0
F25 B:WPD203 2.2 15.3 1.0
C22 B:WPD203 2.4 10.6 1.0
C26 B:WPD203 2.9 13.3 1.0
O27 B:WPD203 3.2 15.3 1.0
O A:HOH325 3.4 24.1 1.0
CD B:LYS34 3.5 19.4 1.0
O28 B:WPD203 3.6 13.0 1.0
C21 B:WPD203 3.7 12.0 1.0
CB B:LYS34 3.8 14.1 1.0
O A:SER153 3.8 21.1 1.0
CA A:SER153 3.8 15.0 1.0
O B:LEU30 3.9 14.1 1.0
CE B:LYS34 4.0 23.7 1.0
CB B:LEU30 4.1 20.4 1.0
O A:ARG152 4.1 23.3 1.0
CG B:LYS34 4.2 14.7 1.0
C A:SER153 4.2 16.8 1.0
O B:HOH321 4.2 29.4 1.0
C B:LEU30 4.3 12.8 1.0
CB A:SER153 4.5 15.3 1.0
NZ B:LYS34 4.6 35.1 1.0
CA B:LEU30 4.7 13.4 1.0
CD1 B:LEU30 4.7 19.7 1.0
C20 B:WPD203 4.8 9.5 1.0
CG B:LEU30 4.8 24.1 1.0
N A:SER153 4.9 17.2 1.0
CD2 B:LEU30 4.9 20.3 1.0
C A:ARG152 4.9 21.4 1.0
CA B:LYS34 5.0 11.6 1.0

Fluorine binding site 4 out of 4 in 7km8

Go back to Fluorine Binding Sites List in 7km8
Fluorine binding site 4 out of 4 in the Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F203

b:15.3
occ:1.00
 F25 B:WPD203 0.0 15.3 1.0
C23 B:WPD203 1.4 13.3 1.0
F24 B:WPD203 2.2 16.1 1.0
C22 B:WPD203 2.3 10.6 1.0
C21 B:WPD203 2.8 12.0 1.0
CD1 B:LEU30 3.5 19.7 1.0
CB A:SER153 3.5 15.3 1.0
C20 B:WPD203 3.6 9.5 1.0
C26 B:WPD203 3.7 13.3 1.0
CA A:SER153 3.7 15.0 1.0
C19 B:WPD203 3.8 10.0 1.0
CD2 B:LEU30 3.8 20.3 1.0
O A:SER153 3.9 21.1 1.0
CG B:LEU30 4.0 24.1 1.0
CB B:LEU30 4.0 20.4 1.0
O27 B:WPD203 4.1 15.3 1.0
CB A:ARG25 4.2 10.5 0.6
CB A:ARG25 4.3 10.6 0.4
C A:SER153 4.3 16.8 1.0
CE1 B:HIS56 4.3 11.7 1.0
O28 B:WPD203 4.6 13.0 1.0
ND1 B:HIS56 4.6 11.2 1.0
NE2 B:HIS56 4.6 12.2 1.0
O A:HOH325 4.6 24.1 1.0
CG A:ARG25 4.7 12.2 0.6
C29 B:WPD203 4.7 9.2 1.0
OG A:SER153 4.8 18.0 1.0
CG A:ARG25 4.9 12.2 0.4
O B:HOH321 4.9 29.4 1.0
N A:SER153 4.9 17.2 1.0
CA B:LEU30 5.0 13.4 1.0
C18 B:WPD203 5.0 11.2 1.0

Reference:

J.Abendroth, D.M.Dranow, D.D.Lorimer, P.S.Horanyi, T.E.Edwards. Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal Form To Be Published.
Page generated: Fri Aug 2 08:23:52 2024

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