Fluorine in PDB 4o2z: Crystal Structure of MPK3 From Leishmania Donovani, LDBPK_100540 in the Presence of Nvp-BBT594

The structure of Crystal Structure of MPK3 From Leishmania Donovani, LDBPK_100540 in the Presence of Nvp-BBT594, PDB code: 4o2z was solved by A.K.Wernimont, J.R.Walker, A.Hutchinson, P.Loppnau, A.M.Edwards, C.H.Arrowsmith, C.Bountra, R.Hui, M.Mangos, Structural Genomicsconsortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.87 / 2.71
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	87.141, 87.141, 295.100, 90.00, 90.00, 90.00
R / Rfree (%)	24 / 26.6

The binding sites of Fluorine atom in the Crystal Structure of MPK3 From Leishmania Donovani, LDBPK_100540 in the Presence of Nvp-BBT594 (pdb code 4o2z). 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 MPK3 From Leishmania Donovani, LDBPK_100540 in the Presence of Nvp-BBT594, PDB code: 4o2z:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of MPK3 From Leishmania Donovani, LDBPK_100540 in the Presence of Nvp-BBT594


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 MPK3 From Leishmania Donovani, LDBPK_100540 in the Presence of Nvp-BBT594 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:87.0 occ:1.00 F1 A:046401 0.0 87.0 1.0 C2 A:046401 1.3 86.4 1.0 F4 A:046401 2.1 85.8 1.0 F3 A:046401 2.1 86.8 1.0 C5 A:046401 2.4 86.1 1.0 C6 A:046401 3.1 85.1 1.0 CD2 A:HIS173 3.2 81.5 1.0 C51 A:046401 3.2 83.5 1.0 NE2 A:HIS173 3.3 81.1 1.0 C12 A:046401 3.3 86.5 1.0 O A:ILE191 3.8 83.8 1.0 CG2 A:ILE191 3.9 83.7 1.0 CD2 A:LEU106 3.9 89.6 1.0 O A:ILE192 4.1 85.0 1.0 C A:ILE191 4.1 84.3 1.0 C A:ILE192 4.1 85.5 1.0 CA A:ILE192 4.2 80.8 1.0 N A:ILE192 4.3 81.0 1.0 C7 A:046401 4.4 85.3 1.0 CG A:HIS173 4.5 80.0 1.0 CB A:ILE191 4.5 83.6 1.0 C11 A:046401 4.6 86.7 1.0 N54 A:046401 4.6 82.3 1.0 CE1 A:HIS173 4.6 80.8 1.0 N A:ASP193 4.8 83.3 1.0 C55 A:046401 4.9 81.9 1.0 CD1 A:LEU166 4.9 80.2 1.0 CA A:ILE191 5.0 80.5 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of MPK3 From Leishmania Donovani, LDBPK_100540 in the Presence of Nvp-BBT594


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 MPK3 From Leishmania Donovani, LDBPK_100540 in the Presence of Nvp-BBT594 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:86.8 occ:1.00 F3 A:046401 0.0 86.8 1.0 C2 A:046401 1.3 86.4 1.0 F4 A:046401 2.1 85.8 1.0 F1 A:046401 2.1 87.0 1.0 C5 A:046401 2.4 86.1 1.0 C6 A:046401 3.0 85.1 1.0 C51 A:046401 3.1 83.5 1.0 C12 A:046401 3.4 86.5 1.0 CD2 A:LEU106 3.8 89.6 1.0 CD1 A:LEU166 4.0 80.2 1.0 CE2 A:PHE101 4.1 90.9 1.0 CD2 A:PHE101 4.1 88.4 1.0 C7 A:046401 4.3 85.3 1.0 N54 A:046401 4.6 82.3 1.0 C11 A:046401 4.6 86.7 1.0 O A:ILE191 4.9 83.8 1.0 CG A:LEU106 4.9 88.2 1.0 CD2 A:HIS173 4.9 81.5 1.0 C9 A:046401 5.0 85.8 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of MPK3 From Leishmania Donovani, LDBPK_100540 in the Presence of Nvp-BBT594


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 MPK3 From Leishmania Donovani, LDBPK_100540 in the Presence of Nvp-BBT594 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:85.8 occ:1.00 F4 A:046401 0.0 85.8 1.0 C2 A:046401 1.3 86.4 1.0 F3 A:046401 2.1 86.8 1.0 F1 A:046401 2.1 87.0 1.0 C5 A:046401 2.4 86.1 1.0 C12 A:046401 2.6 86.5 1.0 O A:ILE191 3.1 83.8 1.0 C6 A:046401 3.7 85.1 1.0 C A:ILE191 4.0 84.3 1.0 CA A:ILE192 4.0 80.8 1.0 C11 A:046401 4.0 86.7 1.0 CD2 A:LEU106 4.0 89.6 1.0 O17 A:046401 4.0 89.0 1.0 N A:LEU107 4.3 84.2 1.0 N A:ILE192 4.3 81.0 1.0 C51 A:046401 4.4 83.5 1.0 O A:LEU107 4.4 88.3 1.0 C A:ILE192 4.5 85.5 1.0 C7 A:046401 4.8 85.3 1.0 CB A:LEU106 4.8 83.7 1.0 CB A:LEU107 4.8 83.8 1.0 C16 A:046401 4.8 88.9 1.0 N14 A:046401 4.9 87.9 1.0 CG A:MET98 4.9 87.9 1.0 C9 A:046401 4.9 85.8 1.0 CA A:LEU106 4.9 83.7 1.0 N A:ASP193 4.9 83.3 1.0 O A:ILE192 5.0 85.0 1.0 CA A:LEU107 5.0 84.3 1.0

A.K.Wernimont, J.R.Walker, A.Hutchinson, P.Loppnau, A.M.Edwards, C.H.Arrowsmith, C.Bountra, R.Hui, M.Mangos, Structural Genomics Consortium (Sgc). Crystal Structure of MPK3 From Leishmania Donovani, LDBPK_100540 in the Presence of Nvp-BBT594 To Be Published.