Fluorine in PDB 5mah: Crystal Structure of Melk in Complex with An Inhibitor

All present enzymatic activity of Crystal Structure of Melk in Complex with An Inhibitor:
2.7.10.2; 2.7.11.1;

The structure of Crystal Structure of Melk in Complex with An Inhibitor, PDB code: 5mah was solved by G.Canevari, S.Re Depaolini, E.Casale, E.Felder, B.Kuster, S.Heinzlmeir, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.55 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.667, 63.704, 90.945, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 23.7

The structure of Crystal Structure of Melk in Complex with An Inhibitor also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Sodium	(Na)	2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Melk in Complex with An Inhibitor (pdb code 5mah). 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 Melk in Complex with An Inhibitor, PDB code: 5mah:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Melk in Complex with An Inhibitor


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 Melk in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:28.9 occ:1.00 F10 A:7KD401 0.0 28.9 1.0 C8 A:7KD401 1.4 28.7 1.0 F11 A:7KD401 2.2 28.8 1.0 F9 A:7KD401 2.2 26.9 1.0 C1 A:7KD401 2.3 27.9 1.0 C6 A:7KD401 2.6 26.6 1.0 CB A:LEU86 3.3 30.3 1.0 SG A:CYS70 3.3 50.6 1.0 O A:GLU87 3.4 28.6 1.0 CD1 A:LEU86 3.4 34.6 1.0 C2 A:7KD401 3.7 27.4 1.0 CG A:LEU86 3.9 32.3 1.0 CB A:ALA38 3.9 27.0 1.0 N5 A:7KD401 4.0 28.6 1.0 N7 A:7KD401 4.2 28.4 1.0 CG2 A:ILE149 4.3 27.8 1.0 C A:GLU87 4.5 29.5 1.0 CA A:LEU86 4.6 28.6 1.0 C A:LEU86 4.6 28.5 1.0 CD2 A:LEU86 4.6 33.2 1.0 N A:GLU87 4.7 29.6 1.0 CB A:CYS70 4.7 37.3 1.0 N3 A:7KD401 4.7 26.8 1.0 CD1 A:LEU139 4.8 27.5 1.0 O A:HOH543 4.9 30.0 1.0 C4 A:7KD401 4.9 28.9 1.0 O A:HOH535 4.9 35.3 1.0 O34 A:7KD401 4.9 37.3 1.0 O A:ALA38 4.9 26.4 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Melk in Complex with An Inhibitor


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 Melk in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:28.8 occ:1.00 F11 A:7KD401 0.0 28.8 1.0 C8 A:7KD401 1.3 28.7 1.0 F9 A:7KD401 2.1 26.9 1.0 F10 A:7KD401 2.2 28.9 1.0 C1 A:7KD401 2.3 27.9 1.0 N7 A:7KD401 3.0 28.4 1.0 C2 A:7KD401 3.0 27.4 1.0 C6 A:7KD401 3.4 26.6 1.0 O34 A:7KD401 3.4 37.3 1.0 CD1 A:LEU86 3.4 34.6 1.0 CG1 A:VAL25 3.7 32.1 1.0 CB A:ALA38 3.8 27.0 1.0 CG2 A:VAL25 4.0 33.4 1.0 C23 A:7KD401 4.3 30.1 1.0 N3 A:7KD401 4.3 26.8 1.0 O A:HOH535 4.3 35.3 1.0 CB A:LEU86 4.3 30.3 1.0 CB A:VAL25 4.5 32.3 1.0 CG A:LEU86 4.5 32.3 1.0 N5 A:7KD401 4.6 28.6 1.0 O A:ALA38 4.6 26.4 1.0 S31 A:7KD401 4.8 36.4 1.0 C A:ALA38 4.8 27.1 1.0 CD A:LYS40 4.8 37.5 1.0 CB A:LYS40 4.9 34.1 1.0 C4 A:7KD401 4.9 28.9 1.0 CA A:ALA38 4.9 26.5 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Melk in Complex with An Inhibitor


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 Melk in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:26.9 occ:1.00 F9 A:7KD401 0.0 26.9 1.0 C8 A:7KD401 1.4 28.7 1.0 F11 A:7KD401 2.1 28.8 1.0 F10 A:7KD401 2.2 28.9 1.0 C1 A:7KD401 2.3 27.9 1.0 N7 A:7KD401 2.9 28.4 1.0 O34 A:7KD401 3.0 37.3 1.0 C2 A:7KD401 3.0 27.4 1.0 O A:HOH535 3.3 35.3 1.0 CG2 A:ILE149 3.4 27.8 1.0 C6 A:7KD401 3.4 26.6 1.0 CD1 A:ILE149 3.6 32.8 1.0 CB A:ILE149 3.7 28.2 1.0 CD1 A:LEU139 4.1 27.5 1.0 CD1 A:LEU86 4.2 34.6 1.0 CG1 A:ILE149 4.2 29.2 1.0 N3 A:7KD401 4.2 26.8 1.0 O A:HOH543 4.3 30.0 1.0 C23 A:7KD401 4.3 30.1 1.0 S31 A:7KD401 4.5 36.4 1.0 N5 A:7KD401 4.6 28.6 1.0 C24 A:7KD401 4.6 30.7 1.0 SG A:CYS70 4.7 50.6 1.0 C4 A:7KD401 4.9 28.9 1.0 N29 A:7KD401 4.9 32.0 1.0

S.Klaeger, S.Heinzlmeir, M.Wilhelm, H.Polzer, B.Vick, P.A.Koenig, M.Reinecke, B.Ruprecht, S.Petzoldt, C.Meng, J.Zecha, K.Reiter, H.Qiao, D.Helm, H.Koch, M.Schoof, G.Canevari, E.Casale, S.R.Depaolini, A.Feuchtinger, Z.Wu, T.Schmidt, L.Rueckert, W.Becker, J.Huenges, A.K.Garz, B.O.Gohlke, D.P.Zolg, G.Kayser, T.Vooder, R.Preissner, H.Hahne, N.Tonisson, K.Kramer, K.Gotze, F.Bassermann, J.Schlegl, H.C.Ehrlich, S.Aiche, A.Walch, P.A.Greif, S.Schneider, E.R.Felder, J.Ruland, G.Medard, I.Jeremias, K.Spiekermann, B.Kuster. The Target Landscape of Clinical Kinase Drugs. Science V. 358 2017.
ISSN: ESSN 1095-9203
PubMed: 29191878
DOI: 10.1126/SCIENCE.AAN4368