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Fluorine in PDB 7k6a: Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001575

Enzymatic activity of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001575

All present enzymatic activity of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001575:
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-0001575, PDB code: 7k6a 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) 44.27 / 1.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 28.87, 66.65, 44.29, 90, 91.8, 90
R / Rfree (%) 14.6 / 17.8

Other elements in 7k6a:

The structure of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001575 also contains other interesting chemical elements:

Chlorine (Cl) 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 Sddc-0001575 (pdb code 7k6a). 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 Sddc-0001575, PDB code: 7k6a:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7k6a

Go back to Fluorine Binding Sites List in 7k6a
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 Sddc-0001575


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-0001575 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:12.3
occ:1.00
 F A:VYG202 0.0 12.3 1.0
C17 A:VYG202 1.4 12.4 1.0
F1 A:VYG202 2.2 12.2 1.0
F2 A:VYG202 2.2 13.3 1.0
C16 A:VYG202 2.4 8.1 1.0
C18 A:VYG202 2.8 8.4 1.0
CD2 A:HIS56 3.3 13.8 1.0
CD2 A:LEU59 3.5 10.1 1.0
CG A:LEU59 3.6 7.0 1.0
CG A:HIS56 3.6 10.6 1.0
NH1 A:ARG62 3.7 11.9 1.0
C15 A:VYG202 3.7 10.2 1.0
CB A:LEU59 3.9 7.0 1.0
CB A:HIS56 3.9 10.7 1.0
NE2 A:HIS56 3.9 15.3 1.0
CD A:PRO60 4.0 9.6 1.0
C19 A:VYG202 4.2 7.9 1.0
CZ A:ARG62 4.2 10.3 1.0
CA A:LEU59 4.2 10.0 1.0
ND1 A:HIS56 4.4 12.6 1.0
CL A:CL203 4.5 15.6 1.0
CE1 A:HIS56 4.5 15.7 1.0
NH2 A:ARG62 4.6 9.1 1.0
CG A:PRO60 4.6 13.4 1.0
CE2 A:PHE33 4.7 7.3 1.0
N A:PRO60 4.7 9.1 1.0
CG A:LYS34 4.8 11.2 1.0
NE A:ARG62 4.9 7.4 1.0
C14 A:VYG202 4.9 10.7 1.0
CA A:HIS56 4.9 8.7 1.0
C A:LEU59 4.9 9.3 1.0
CD1 A:LEU59 4.9 11.2 1.0
O A:HOH398 5.0 18.8 1.0

Fluorine binding site 2 out of 3 in 7k6a

Go back to Fluorine Binding Sites List in 7k6a
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 Sddc-0001575


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-0001575 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:12.2
occ:1.00
 F1 A:VYG202 0.0 12.2 1.0
C17 A:VYG202 1.4 12.4 1.0
F2 A:VYG202 2.2 13.3 1.0
F A:VYG202 2.2 12.3 1.0
C16 A:VYG202 2.4 8.1 1.0
C18 A:VYG202 2.9 8.4 1.0
C15 A:VYG202 2.9 10.2 1.0
CE2 A:PHE33 3.2 7.3 1.0
CD2 A:PHE33 3.3 6.7 1.0
CG A:LYS34 3.3 11.2 1.0
CD2 A:LEU59 3.9 10.1 1.0
NH2 A:ARG62 4.1 9.1 1.0
CZ A:ARG62 4.2 10.3 1.0
CD A:LYS34 4.2 16.8 1.0
C19 A:VYG202 4.3 7.9 1.0
NH1 A:ARG62 4.3 11.9 1.0
C14 A:VYG202 4.3 10.7 1.0
CA A:LYS34 4.4 9.7 1.0
CB A:LYS34 4.4 10.0 1.0
CZ A:PHE33 4.5 6.7 1.0
CG A:PHE33 4.6 5.7 1.0
N5 A:VYG202 4.6 8.6 1.0
NE A:ARG62 4.7 7.4 1.0
CG A:LEU59 4.7 7.0 1.0
N A:LYS34 4.7 6.6 1.0
CL A:CL203 4.7 15.6 1.0
CD2 A:HIS56 5.0 13.8 1.0

Fluorine binding site 3 out of 3 in 7k6a

Go back to Fluorine Binding Sites List in 7k6a
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 Sddc-0001575


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-0001575 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:13.3
occ:1.00
 F2 A:VYG202 0.0 13.3 1.0
C17 A:VYG202 1.3 12.4 1.0
F1 A:VYG202 2.2 12.2 1.0
F A:VYG202 2.2 12.3 1.0
C16 A:VYG202 2.3 8.1 1.0
C15 A:VYG202 2.9 10.2 1.0
CG A:LYS34 3.2 11.2 1.0
NE2 A:HIS56 3.3 15.3 1.0
CD A:LYS34 3.4 16.8 1.0
CD2 A:HIS56 3.4 13.8 1.0
CE A:LYS34 3.6 18.5 1.0
C18 A:VYG202 3.7 8.4 1.0
CE1 A:HIS56 3.7 15.7 1.0
CL A:CL203 3.7 15.6 1.0
O A:HOH398 3.7 18.8 1.0
CG A:HIS56 3.9 10.6 1.0
ND1 A:HIS56 4.1 12.6 1.0
C14 A:VYG202 4.3 10.7 1.0
NZ A:LYS34 4.4 17.7 1.0
NH1 A:ARG62 4.6 11.9 1.0
CB A:LYS34 4.6 10.0 1.0
NH2 A:ARG62 4.6 9.1 1.0
C19 A:VYG202 4.8 7.9 1.0
CZ A:ARG62 4.9 10.3 1.0
CB A:HIS56 4.9 10.7 1.0

Reference:

J.Abendroth, D.M.Dranow, V.Santhakumar, C.Walpole, 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-0001575 To Be Published.
Page generated: Fri Aug 2 08:16:37 2024

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