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Fluorine in PDB 5sd8: Crystal Structure of Dihydrofolate Reductase From Homo Sapiens Bound to Nadp and Sddc Inhibitor Sddc-1190 (Racemic Mixture)

Enzymatic activity of Crystal Structure of Dihydrofolate Reductase From Homo Sapiens Bound to Nadp and Sddc Inhibitor Sddc-1190 (Racemic Mixture)

All present enzymatic activity of Crystal Structure of Dihydrofolate Reductase From Homo Sapiens Bound to Nadp and Sddc Inhibitor Sddc-1190 (Racemic Mixture):
1.5.1.3;

Protein crystallography data

The structure of Crystal Structure of Dihydrofolate Reductase From Homo Sapiens Bound to Nadp and Sddc Inhibitor Sddc-1190 (Racemic Mixture), PDB code: 5sd8 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) 32.86 / 2.05
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 73.85, 73.85, 143.97, 90, 90, 90
R / Rfree (%) 16.2 / 18

Other elements in 5sd8:

The structure of Crystal Structure of Dihydrofolate Reductase From Homo Sapiens Bound to Nadp and Sddc Inhibitor Sddc-1190 (Racemic Mixture) 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 From Homo Sapiens Bound to Nadp and Sddc Inhibitor Sddc-1190 (Racemic Mixture) (pdb code 5sd8). 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 From Homo Sapiens Bound to Nadp and Sddc Inhibitor Sddc-1190 (Racemic Mixture), PDB code: 5sd8:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 5sd8

Go back to Fluorine Binding Sites List in 5sd8
Fluorine binding site 1 out of 4 in the Crystal Structure of Dihydrofolate Reductase From Homo Sapiens Bound to Nadp and Sddc Inhibitor Sddc-1190 (Racemic Mixture)


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 From Homo Sapiens Bound to Nadp and Sddc Inhibitor Sddc-1190 (Racemic Mixture) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:60.8
occ:0.05
 F25 A:HJI202 0.0 60.8 0.1
O29 A:I6J203 0.4 58.7 0.9
C24 A:HJI202 1.4 61.7 0.1
C27 A:I6J203 1.5 62.0 0.9
F25 A:I6J203 2.1 60.8 0.9
O29 A:HJI202 2.2 61.4 0.1
F26 A:HJI202 2.2 62.7 0.1
C23 A:HJI202 2.4 59.8 0.1
O28 A:I6J203 2.5 66.0 0.9
C23 A:I6J203 2.5 61.1 0.9
C27 A:HJI202 2.7 61.5 0.1
C24 A:I6J203 2.8 60.4 0.9
ND2 A:ASN65 3.3 64.6 1.0
C22 A:HJI202 3.6 57.0 0.1
CB A:ASN65 3.8 39.2 1.0
CE1 A:PHE32 3.8 39.6 1.0
C22 A:I6J203 3.9 54.1 0.9
CG A:ASN65 3.9 62.2 1.0
F26 A:I6J203 3.9 64.3 0.9
O28 A:HJI202 3.9 62.0 0.1
CD A:PRO62 4.0 45.4 1.0
CG2 A:ILE61 4.1 41.3 1.0
CZ A:PHE32 4.3 36.6 1.0
CG A:PRO62 4.6 42.3 1.0
CD1 A:PHE32 4.7 40.6 1.0
C21 A:HJI202 4.7 52.8 0.1
C21 A:I6J203 4.8 52.4 0.9
OD1 A:ASN65 4.9 56.3 1.0
CD2 A:LEU68 5.0 32.5 1.0

Fluorine binding site 2 out of 4 in 5sd8

Go back to Fluorine Binding Sites List in 5sd8
Fluorine binding site 2 out of 4 in the Crystal Structure of Dihydrofolate Reductase From Homo Sapiens Bound to Nadp and Sddc Inhibitor Sddc-1190 (Racemic Mixture)


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 From Homo Sapiens Bound to Nadp and Sddc Inhibitor Sddc-1190 (Racemic Mixture) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:62.7
occ:0.05
 F26 A:HJI202 0.0 62.7 0.1
O28 A:I6J203 0.4 66.0 0.9
C27 A:I6J203 1.0 62.0 0.9
C24 A:HJI202 1.4 61.7 0.1
O29 A:I6J203 2.0 58.7 0.9
F25 A:HJI202 2.2 60.8 0.1
C23 A:I6J203 2.3 61.1 0.9
C23 A:HJI202 2.4 59.8 0.1
C22 A:HJI202 2.6 57.0 0.1
C22 A:I6J203 2.7 54.1 0.9
C24 A:I6J203 3.3 60.4 0.9
C27 A:HJI202 3.4 61.5 0.1
O29 A:HJI202 3.5 61.4 0.1
F25 A:I6J203 3.5 60.8 0.9
CE1 A:PHE32 3.7 39.6 1.0
C21 A:HJI202 3.7 52.8 0.1
C21 A:I6J203 3.7 52.4 0.9
CD1 A:PHE32 3.9 40.6 1.0
C20 A:HJI202 3.9 50.7 0.1
C20 A:I6J203 3.9 49.2 0.9
O A:HOH427 4.1 48.1 1.0
O28 A:HJI202 4.4 62.0 0.1
CZ A:PHE32 4.4 36.6 1.0
F26 A:I6J203 4.5 64.3 0.9
CD A:PRO62 4.7 45.4 1.0
ND2 A:ASN65 4.7 64.6 1.0
CG A:PHE32 4.8 34.2 1.0
C16 A:I6J203 4.9 53.2 0.9
C16 A:HJI202 4.9 51.0 0.1

Fluorine binding site 3 out of 4 in 5sd8

Go back to Fluorine Binding Sites List in 5sd8
Fluorine binding site 3 out of 4 in the Crystal Structure of Dihydrofolate Reductase From Homo Sapiens Bound to Nadp and Sddc Inhibitor Sddc-1190 (Racemic Mixture)


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 From Homo Sapiens Bound to Nadp and Sddc Inhibitor Sddc-1190 (Racemic Mixture) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:60.8
occ:0.95
 F25 A:I6J203 0.0 60.8 0.9
O29 A:HJI202 0.2 61.4 0.1
C27 A:HJI202 1.1 61.5 0.1
C24 A:I6J203 1.4 60.4 0.9
F25 A:HJI202 2.1 60.8 0.1
O28 A:HJI202 2.2 62.0 0.1
F26 A:I6J203 2.2 64.3 0.9
C23 A:HJI202 2.3 59.8 0.1
O29 A:I6J203 2.3 58.7 0.9
C23 A:I6J203 2.3 61.1 0.9
C24 A:HJI202 2.6 61.7 0.1
C27 A:I6J203 2.7 62.0 0.9
CD2 A:LEU68 3.5 32.5 1.0
C22 A:HJI202 3.5 57.0 0.1
F26 A:HJI202 3.5 62.7 0.1
CE1 A:PHE32 3.6 39.6 1.0
C22 A:I6J203 3.7 54.1 0.9
O28 A:I6J203 3.8 66.0 0.9
O A:HOH402 3.9 19.9 0.6
CG2 A:ILE61 4.1 41.3 1.0
CD1 A:PHE32 4.5 40.6 1.0
CG1 A:ILE61 4.5 38.9 1.0
CE2 A:PHE35 4.5 26.4 1.0
O15 A:I6J203 4.5 47.8 0.9
O15 A:HJI202 4.5 47.9 0.1
CZ A:PHE32 4.5 36.6 1.0
OE1 A:GLN36 4.6 31.6 0.5
C21 A:HJI202 4.6 52.8 0.1
C21 A:I6J203 4.7 52.4 0.9
ND2 A:ASN65 4.8 64.6 1.0
CB A:ASN65 4.8 39.2 1.0
CG A:LEU68 4.8 28.9 1.0
CB A:ILE61 4.9 41.8 1.0
CD1 A:ILE61 4.9 39.9 1.0
O A:HOH361 5.0 29.9 0.5

Fluorine binding site 4 out of 4 in 5sd8

Go back to Fluorine Binding Sites List in 5sd8
Fluorine binding site 4 out of 4 in the Crystal Structure of Dihydrofolate Reductase From Homo Sapiens Bound to Nadp and Sddc Inhibitor Sddc-1190 (Racemic Mixture)


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 From Homo Sapiens Bound to Nadp and Sddc Inhibitor Sddc-1190 (Racemic Mixture) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:64.3
occ:0.95
 F26 A:I6J203 0.0 64.3 0.9
O28 A:HJI202 0.5 62.0 0.1
C27 A:HJI202 1.3 61.5 0.1
C24 A:I6J203 1.4 60.4 0.9
F25 A:I6J203 2.2 60.8 0.9
C23 A:HJI202 2.3 59.8 0.1
O29 A:HJI202 2.4 61.4 0.1
C23 A:I6J203 2.4 61.1 0.9
O15 A:HJI202 2.6 47.9 0.1
O15 A:I6J203 2.6 47.8 0.9
C22 A:HJI202 2.9 57.0 0.1
C13 A:HJI202 3.0 36.6 0.1
C13 A:I6J203 3.1 36.3 0.9
C22 A:I6J203 3.2 54.1 0.9
C12 A:I6J203 3.3 29.9 0.9
C12 A:HJI202 3.3 30.2 0.1
C14 A:I6J203 3.4 44.0 0.9
C14 A:HJI202 3.4 42.8 0.1
C16 A:I6J203 3.5 53.2 0.9
C16 A:HJI202 3.5 51.0 0.1
CG1 A:ILE61 3.6 38.9 1.0
C21 A:HJI202 3.6 52.8 0.1
C24 A:HJI202 3.6 61.7 0.1
C27 A:I6J203 3.7 62.0 0.9
C21 A:I6J203 3.7 52.4 0.9
O29 A:I6J203 3.9 58.7 0.9
F25 A:HJI202 3.9 60.8 0.1
CD1 A:ILE61 4.1 39.9 1.0
CE2 A:PHE35 4.1 26.4 1.0
CD2 A:LEU68 4.2 32.5 1.0
F26 A:HJI202 4.5 62.7 0.1
CZ A:PHE35 4.5 22.4 1.0
O11 A:HJI202 4.6 25.4 0.1
CG2 A:ILE61 4.6 41.3 1.0
O11 A:I6J203 4.6 23.1 0.9
CB A:ILE61 4.6 41.8 1.0
C17 A:I6J203 4.7 46.7 0.9
O28 A:I6J203 4.7 66.0 0.9
C17 A:HJI202 4.7 50.0 0.1
CD2 A:PHE35 4.8 24.1 1.0
CD1 A:LEU68 4.8 26.8 1.0
C20 A:HJI202 4.9 50.7 0.1
C20 A:I6J203 5.0 49.2 0.9

Reference:

S.J.Mayclin, J.W.Fairman, D.M.Dranow, D.G.Conrady, D.Fox Iii, C.M.Lukacs, D.D.Lorimer, P.S.Horanyi, T.E.Edwards, J.Abendroth. Crystal Structure of Dihydrofolate Reductase From Homo Sapiens Bound to Nadp and Sddc Inhibitor Sddc-1190 (Racemic Mixture) To Be Published.
Page generated: Thu Aug 1 14:12:32 2024

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