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Fluorine in PDB 3jsf: Crystal Structure of Macrophage Migration Inhibitory Factor (Mif) with Hydroxyquinoline Inhibitor 638 at 1.93A Resolution

Enzymatic activity of Crystal Structure of Macrophage Migration Inhibitory Factor (Mif) with Hydroxyquinoline Inhibitor 638 at 1.93A Resolution

All present enzymatic activity of Crystal Structure of Macrophage Migration Inhibitory Factor (Mif) with Hydroxyquinoline Inhibitor 638 at 1.93A Resolution:
5.3.2.1; 5.3.3.12;

Protein crystallography data

The structure of Crystal Structure of Macrophage Migration Inhibitory Factor (Mif) with Hydroxyquinoline Inhibitor 638 at 1.93A Resolution, PDB code: 3jsf was solved by L.Mclean, Y.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 23.91 / 1.93
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.649, 67.621, 88.584, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / 22.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Macrophage Migration Inhibitory Factor (Mif) with Hydroxyquinoline Inhibitor 638 at 1.93A Resolution (pdb code 3jsf). 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 Macrophage Migration Inhibitory Factor (Mif) with Hydroxyquinoline Inhibitor 638 at 1.93A Resolution, PDB code: 3jsf:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 3jsf

Go back to Fluorine Binding Sites List in 3jsf
Fluorine binding site 1 out of 3 in the Crystal Structure of Macrophage Migration Inhibitory Factor (Mif) with Hydroxyquinoline Inhibitor 638 at 1.93A Resolution


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 Macrophage Migration Inhibitory Factor (Mif) with Hydroxyquinoline Inhibitor 638 at 1.93A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F123

b:40.2
occ:1.00
FAS A:XV1123 0.0 40.2 1.0
CAL A:XV1123 1.3 36.6 1.0
CAP A:XV1123 2.4 37.5 1.0
CAD A:XV1123 2.4 36.3 1.0
OAK A:XV1123 2.5 36.5 1.0
N A:PRO1 2.9 31.7 1.0
CAB A:XV1123 2.9 36.4 1.0
N A:ILE64 2.9 26.9 1.0
CAC A:XV1123 3.0 37.0 1.0
CA A:SER63 3.1 26.1 1.0
CAA A:XV1123 3.1 35.4 1.0
CA A:PRO1 3.3 29.2 1.0
C A:SER63 3.4 25.7 1.0
CG1 A:ILE64 3.6 25.6 1.0
CAR A:XV1123 3.6 37.7 1.0
CAH A:XV1123 3.6 38.1 1.0
O A:HIS62 3.8 23.1 1.0
N A:SER63 3.8 23.9 1.0
CAE A:XV1123 4.0 37.6 1.0
C A:HIS62 4.1 24.6 1.0
CA A:ILE64 4.1 26.9 1.0
CB A:ILE64 4.1 27.4 1.0
CD1 A:ILE64 4.1 27.0 1.0
CAN A:XV1123 4.1 38.0 1.0
CD A:PRO1 4.2 29.8 1.0
CB A:SER63 4.2 27.0 1.0
OG A:SER63 4.2 30.0 1.0
CAF A:XV1123 4.2 37.8 1.0
C A:PRO1 4.3 28.2 1.0
CB A:PRO1 4.3 29.8 1.0
O A:SER63 4.5 25.0 1.0
NAG A:XV1123 4.6 38.8 1.0
CG A:PRO1 4.6 32.0 1.0
N A:MET2 4.8 26.2 1.0
CAI A:XV1123 4.9 37.4 1.0

Fluorine binding site 2 out of 3 in 3jsf

Go back to Fluorine Binding Sites List in 3jsf
Fluorine binding site 2 out of 3 in the Crystal Structure of Macrophage Migration Inhibitory Factor (Mif) with Hydroxyquinoline Inhibitor 638 at 1.93A Resolution


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 Macrophage Migration Inhibitory Factor (Mif) with Hydroxyquinoline Inhibitor 638 at 1.93A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F123

b:31.9
occ:1.00
FAS B:XV1123 0.0 31.9 1.0
CAL B:XV1123 1.3 31.4 1.0
CAP B:XV1123 2.4 30.1 1.0
CAD B:XV1123 2.4 30.7 1.0
CAB B:XV1123 2.8 31.4 1.0
N B:ILE64 2.9 24.2 1.0
CA B:SER63 3.0 22.3 1.0
C B:SER63 3.1 22.4 1.0
N B:SER63 3.4 21.6 1.0
CG1 B:ILE64 3.4 24.1 1.0
CAA B:XV1123 3.5 30.6 1.0
OAK B:XV1123 3.6 31.4 1.0
CAH B:XV1123 3.6 30.1 1.0
CAR B:XV1123 3.6 30.5 1.0
C B:HIS62 3.6 21.4 1.0
O B:HIS62 3.7 22.0 1.0
CAC B:XV1123 3.9 29.8 1.0
O B:SER63 3.9 22.0 1.0
CA B:ILE64 4.0 23.3 1.0
CAN B:XV1123 4.1 29.6 1.0
N B:PRO1 4.1 28.5 1.0
CB B:ILE64 4.2 23.8 1.0
CA B:PRO1 4.2 27.2 1.0
CB B:MET101 4.3 24.1 1.0
CD1 B:ILE64 4.3 26.1 1.0
CG2 B:VAL106 4.3 20.6 1.0
CB B:HIS62 4.4 21.7 1.0
CG B:MET101 4.4 22.6 1.0
CB B:SER63 4.5 23.5 1.0
CAF B:XV1123 4.5 32.3 1.0
CA B:HIS62 4.6 21.3 1.0
OG B:SER63 4.8 25.4 1.0
CG1 B:VAL106 4.9 21.1 1.0

Fluorine binding site 3 out of 3 in 3jsf

Go back to Fluorine Binding Sites List in 3jsf
Fluorine binding site 3 out of 3 in the Crystal Structure of Macrophage Migration Inhibitory Factor (Mif) with Hydroxyquinoline Inhibitor 638 at 1.93A Resolution


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 Macrophage Migration Inhibitory Factor (Mif) with Hydroxyquinoline Inhibitor 638 at 1.93A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F123

b:36.5
occ:1.00
FAS C:XV1123 0.0 36.5 1.0
CAL C:XV1123 1.3 36.0 1.0
CAD C:XV1123 2.4 36.6 1.0
CAP C:XV1123 2.4 36.5 1.0
CAB C:XV1123 2.8 36.2 1.0
N C:ILE64 3.0 25.9 1.0
CA C:SER63 3.1 25.9 1.0
C C:SER63 3.1 25.6 1.0
CG1 C:ILE64 3.3 25.8 1.0
CAA C:XV1123 3.5 36.7 1.0
N C:SER63 3.5 24.8 1.0
O C:HIS62 3.6 25.3 1.0
CAR C:XV1123 3.6 35.6 1.0
CAH C:XV1123 3.6 34.9 1.0
OAK C:XV1123 3.7 35.8 1.0
C C:HIS62 3.7 25.3 1.0
CAC C:XV1123 3.8 35.6 1.0
O C:SER63 4.0 25.8 1.0
CA C:ILE64 4.0 28.1 1.0
CAN C:XV1123 4.1 36.1 1.0
CB C:ILE64 4.2 26.6 1.0
N C:PRO1 4.2 33.5 1.0
CD1 C:ILE64 4.2 27.0 1.0
CB C:MET101 4.2 23.9 1.0
CG2 C:VAL106 4.3 19.3 1.0
CG C:MET101 4.3 25.0 1.0
CA C:PRO1 4.3 31.6 1.0
CAF C:XV1123 4.4 36.1 1.0
CB C:HIS62 4.4 22.6 1.0
CB C:SER63 4.5 26.4 1.0
CA C:HIS62 4.7 23.7 1.0
OG C:SER63 4.8 28.6 1.0
CG1 C:VAL106 4.9 21.1 1.0
CAE C:XV1123 4.9 37.0 1.0

Reference:

L.R.Mclean, Y.Zhang, H.Li, Z.Li, U.Lukasczyk, Y.M.Choi, Z.Han, J.Prisco, J.Fordham, J.T.Tsay, S.Reiling, R.J.Vaz, Y.Li. Discovery of Covalent Inhibitors For Mif Tautomerase Via Cocrystal Structures with Phantom Hits From Virtual Screening. Bioorg.Med.Chem.Lett. V. 19 6717 2009.
ISSN: ISSN 0960-894X
PubMed: 19836948
DOI: 10.1016/J.BMCL.2009.09.106
Page generated: Sun Dec 13 11:48:44 2020

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