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Fluorine in PDB 4hw7: Crystal Structure of Fms Kinase Domain with A Small Molecular Inhibitor, PLX647-Ome

Enzymatic activity of Crystal Structure of Fms Kinase Domain with A Small Molecular Inhibitor, PLX647-Ome

All present enzymatic activity of Crystal Structure of Fms Kinase Domain with A Small Molecular Inhibitor, PLX647-Ome:
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of Fms Kinase Domain with A Small Molecular Inhibitor, PLX647-Ome, PDB code: 4hw7 was solved by Y.Zhang, C.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 51.90 / 2.90
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 62.964, 62.964, 182.780, 90.00, 90.00, 90.00
R / Rfree (%) 22 / 26.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Fms Kinase Domain with A Small Molecular Inhibitor, PLX647-Ome (pdb code 4hw7). 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 Fms Kinase Domain with A Small Molecular Inhibitor, PLX647-Ome, PDB code: 4hw7:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4hw7

Go back to Fluorine Binding Sites List in 4hw7
Fluorine binding site 1 out of 3 in the Crystal Structure of Fms Kinase Domain with A Small Molecular Inhibitor, PLX647-Ome


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 Fms Kinase Domain with A Small Molecular Inhibitor, PLX647-Ome within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:95.9
occ:1.00
F47 A:64M1001 0.0 95.9 1.0
C46 A:64M1001 1.3 95.6 1.0
F48 A:64M1001 2.1 95.2 1.0
F49 A:64M1001 2.1 96.2 1.0
C41 A:64M1001 2.3 95.1 1.0
C42 A:64M1001 2.7 95.1 1.0
C39 A:64M1001 3.6 94.7 1.0
CD1 A:LEU640 4.0 67.3 1.0
CD1 A:LEU769 4.0 47.9 1.0
C44 A:64M1001 4.1 94.8 1.0
CD2 A:LEU769 4.3 50.2 1.0
CD2 A:HIS776 4.5 43.4 1.0
C37 A:64M1001 4.7 94.3 1.0
CG A:LEU769 4.8 49.4 1.0
SG A:CYS774 4.9 67.7 1.0
C36 A:64M1001 4.9 94.3 1.0
NE2 A:HIS776 4.9 41.9 1.0

Fluorine binding site 2 out of 3 in 4hw7

Go back to Fluorine Binding Sites List in 4hw7
Fluorine binding site 2 out of 3 in the Crystal Structure of Fms Kinase Domain with A Small Molecular Inhibitor, PLX647-Ome


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 Fms Kinase Domain with A Small Molecular Inhibitor, PLX647-Ome within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:95.2
occ:1.00
F48 A:64M1001 0.0 95.2 1.0
C46 A:64M1001 1.3 95.6 1.0
F47 A:64M1001 2.1 95.9 1.0
F49 A:64M1001 2.1 96.2 1.0
C41 A:64M1001 2.4 95.1 1.0
C39 A:64M1001 3.0 94.7 1.0
O A:ILE794 3.1 44.3 1.0
C42 A:64M1001 3.4 95.1 1.0
C A:ILE794 3.9 41.9 1.0
CD1 A:LEU769 4.0 47.9 1.0
CB A:ILE646 4.2 30.6 1.0
CD2 A:HIS776 4.2 43.4 1.0
C37 A:64M1001 4.3 94.3 1.0
CA A:GLY795 4.3 40.9 1.0
CG2 A:ILE794 4.3 48.0 1.0
CG1 A:ILE794 4.3 43.0 1.0
CG2 A:ILE646 4.4 31.5 1.0
N A:GLY795 4.5 40.0 1.0
CD2 A:LEU769 4.5 50.2 1.0
NE2 A:HIS776 4.5 41.9 1.0
C44 A:64M1001 4.6 94.8 1.0
CB A:ILE794 4.7 44.8 1.0
C A:GLY795 4.8 39.8 1.0
CG A:LEU769 4.8 49.4 1.0
N A:VAL647 4.9 43.6 1.0
CA A:ILE794 4.9 41.5 1.0
C36 A:64M1001 5.0 94.3 1.0
CA A:ILE646 5.0 66.5 1.0

Fluorine binding site 3 out of 3 in 4hw7

Go back to Fluorine Binding Sites List in 4hw7
Fluorine binding site 3 out of 3 in the Crystal Structure of Fms Kinase Domain with A Small Molecular Inhibitor, PLX647-Ome


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 Fms Kinase Domain with A Small Molecular Inhibitor, PLX647-Ome within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:96.2
occ:1.00
F49 A:64M1001 0.0 96.2 1.0
C46 A:64M1001 1.3 95.6 1.0
F48 A:64M1001 2.1 95.2 1.0
F47 A:64M1001 2.1 95.9 1.0
C41 A:64M1001 2.3 95.1 1.0
C39 A:64M1001 3.0 94.7 1.0
C42 A:64M1001 3.4 95.1 1.0
CD1 A:LEU640 3.6 67.3 1.0
CD1 A:ILE646 4.1 33.4 1.0
CB A:ILE646 4.2 30.6 1.0
CD2 A:LEU769 4.3 50.2 1.0
C37 A:64M1001 4.3 94.3 1.0
O A:VAL647 4.4 44.9 1.0
CG1 A:ILE646 4.5 32.0 1.0
O A:ILE794 4.5 44.3 1.0
C44 A:64M1001 4.6 94.8 1.0
CG2 A:ILE646 4.6 31.5 1.0
CD1 A:LEU769 4.9 47.9 1.0
C36 A:64M1001 4.9 94.3 1.0

Reference:

C.Zhang, P.N.Ibrahim, J.Zhang, E.A.Burton, G.Habets, Y.Zhang, B.Powell, B.L.West, B.Matusow, G.Tsang, R.Shellooe, H.Carias, H.Nguyen, A.Marimuthu, K.Y.Zhang, A.Oh, R.Bremer, C.R.Hurt, D.R.Artis, G.Wu, M.Nespi, W.Spevak, P.Lin, K.Nolop, P.Hirth, G.H.Tesch, G.Bollag. Design and Pharmacology of A Highly Specific Dual Fms and Kit Kinase Inhibitor. Proc.Natl.Acad.Sci.Usa V. 110 5689 2013.
ISSN: ISSN 0027-8424
PubMed: 23493555
DOI: 10.1073/PNAS.1219457110
Page generated: Thu Aug 1 02:09:37 2024

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