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Fluorine in PDB 4bkz: Crystal Structure of Unphosphorylated Maternal Embryonic Leucine Zipper Kinase (Melk) in Complex with A Benzodipyrazole Inhibitor

Enzymatic activity of Crystal Structure of Unphosphorylated Maternal Embryonic Leucine Zipper Kinase (Melk) in Complex with A Benzodipyrazole Inhibitor

All present enzymatic activity of Crystal Structure of Unphosphorylated Maternal Embryonic Leucine Zipper Kinase (Melk) in Complex with A Benzodipyrazole Inhibitor:
2.7.10.2; 2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Unphosphorylated Maternal Embryonic Leucine Zipper Kinase (Melk) in Complex with A Benzodipyrazole Inhibitor, PDB code: 4bkz was solved by G.Canevari, S.Re Depaolini, U.Cucchi, B.Forte, P.Carpinelli, J.A.Bertrand, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 52.64 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 60.440, 63.150, 95.310, 90.00, 90.00, 90.00
R / Rfree (%) 19.854 / 24.023

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Unphosphorylated Maternal Embryonic Leucine Zipper Kinase (Melk) in Complex with A Benzodipyrazole Inhibitor (pdb code 4bkz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Unphosphorylated Maternal Embryonic Leucine Zipper Kinase (Melk) in Complex with A Benzodipyrazole Inhibitor, PDB code: 4bkz:

Fluorine binding site 1 out of 1 in 4bkz

Go back to Fluorine Binding Sites List in 4bkz
Fluorine binding site 1 out of 1 in the Crystal Structure of Unphosphorylated Maternal Embryonic Leucine Zipper Kinase (Melk) in Complex with A Benzodipyrazole 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 Unphosphorylated Maternal Embryonic Leucine Zipper Kinase (Melk) in Complex with A Benzodipyrazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1335

b:77.8
occ:1.00
 F20 A:1WS1335 0.0 77.8 1.0
C18 A:1WS1335 1.3 84.6 1.0
C19 A:1WS1335 2.4 72.0 1.0
C17 A:1WS1335 2.4 78.6 1.0
CE1 A:TYR88 2.6 63.4 1.0
OH A:TYR88 2.9 76.0 1.0
CZ A:TYR88 3.0 62.1 1.0
CA A:PRO90 3.4 47.7 1.0
CD1 A:TYR88 3.6 61.9 1.0
C14 A:1WS1335 3.6 67.2 1.0
C16 A:1WS1335 3.6 81.6 1.0
CB A:PRO90 3.7 45.8 1.0
N A:PRO90 4.0 42.6 1.0
CE2 A:TYR88 4.1 61.3 1.0
C15 A:1WS1335 4.1 79.5 1.0
O A:CYS89 4.2 43.0 1.0
C A:CYS89 4.3 41.6 1.0
O A:PRO90 4.4 51.6 1.0
C A:PRO90 4.4 57.4 1.0
CG A:TYR88 4.5 49.6 1.0
CD2 A:TYR88 4.7 54.6 1.0
CD A:PRO90 4.7 42.8 1.0
CG A:PRO90 4.8 47.5 1.0
N13 A:1WS1335 4.8 54.2 1.0
CD2 A:LEU27 4.9 66.8 1.0

Reference:

G.Canevari, S.Re Depaolini, U.Cucchi, J.A.Bertrand, E.Casale, C.Perrera, B.Forte, P.Carpinelli, E.R.Felder. Structural Insight Into Maternal Embryonic Leucine Zipper Kinase (Melk) Conformation and Inhibition Towards Structure- Based Drug Design. Biochemistry V. 52 6380 2013.
ISSN: ISSN 0006-2960
PubMed: 23914841
DOI: 10.1021/BI4005864
Page generated: Thu Aug 1 00:17:55 2024

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