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Fluorine in PDB 4o91: Crystal Structure of Type II Inhibitor NG25 Bound to TAK1-TAB1

Enzymatic activity of Crystal Structure of Type II Inhibitor NG25 Bound to TAK1-TAB1

All present enzymatic activity of Crystal Structure of Type II Inhibitor NG25 Bound to TAK1-TAB1:
2.7.11.25;

Protein crystallography data

The structure of Crystal Structure of Type II Inhibitor NG25 Bound to TAK1-TAB1, PDB code: 4o91 was solved by D.Gurbani, J.C.Hunter, L.Tan, K.D.Westover, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.25 / 2.39
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 58.214, 132.905, 145.498, 90.00, 90.00, 90.00
R / Rfree (%) 17.7 / 20.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Type II Inhibitor NG25 Bound to TAK1-TAB1 (pdb code 4o91). 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 Type II Inhibitor NG25 Bound to TAK1-TAB1, PDB code: 4o91:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4o91

Go back to Fluorine Binding Sites List in 4o91
Fluorine binding site 1 out of 3 in the Crystal Structure of Type II Inhibitor NG25 Bound to TAK1-TAB1


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 Type II Inhibitor NG25 Bound to TAK1-TAB1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:61.2
occ:1.00
F26 A:NG2601 0.0 61.2 1.0
C25 A:NG2601 1.3 57.5 1.0
F28 A:NG2601 2.2 60.4 1.0
F27 A:NG2601 2.2 62.8 1.0
C24 A:NG2601 2.3 70.0 1.0
C29 A:NG2601 2.6 63.5 1.0
O A:ILE173 3.3 52.0 1.0
CA A:CYS174 3.4 59.0 1.0
CG2 A:ILE89 3.5 45.0 1.0
C23 A:NG2601 3.7 71.3 1.0
C A:ILE173 3.7 43.1 1.0
C A:CYS174 3.7 53.7 1.0
N A:CYS174 3.8 45.2 1.0
CG2 A:ILE173 3.9 44.6 1.0
C20 A:NG2601 4.0 60.6 1.0
CG1 A:VAL90 4.2 63.3 1.0
N A:ASP175 4.2 62.4 1.0
O A:CYS174 4.2 56.3 1.0
C30 A:NG2601 4.3 60.1 1.0
O39 A:NG2601 4.4 67.7 1.0
CB A:ILE173 4.5 48.0 1.0
CB A:CYS174 4.6 69.4 1.0
CD2 A:HIS154 4.7 58.8 1.0
CA A:ILE173 4.7 47.6 1.0
NE2 A:HIS154 4.8 55.0 1.0
C22 A:NG2601 4.8 70.5 1.0
CB A:ASP175 4.9 64.6 1.0
CB A:ILE89 4.9 56.0 1.0
C21 A:NG2601 4.9 73.2 1.0
N19 A:NG2601 4.9 62.5 1.0
N A:VAL90 4.9 49.1 1.0

Fluorine binding site 2 out of 3 in 4o91

Go back to Fluorine Binding Sites List in 4o91
Fluorine binding site 2 out of 3 in the Crystal Structure of Type II Inhibitor NG25 Bound to TAK1-TAB1


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 Type II Inhibitor NG25 Bound to TAK1-TAB1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:62.8
occ:1.00
F27 A:NG2601 0.0 62.8 1.0
C25 A:NG2601 1.3 57.5 1.0
F26 A:NG2601 2.2 61.2 1.0
F28 A:NG2601 2.2 60.4 1.0
C24 A:NG2601 2.4 70.0 1.0
C23 A:NG2601 3.1 71.3 1.0
C30 A:NG2601 3.1 60.1 1.0
C29 A:NG2601 3.4 63.5 1.0
CG2 A:ILE89 3.6 45.0 1.0
CD2 A:LEU144 3.7 48.8 1.0
CD1 A:LEU144 4.0 39.8 1.0
C22 A:NG2601 4.4 70.5 1.0
CG A:LEU144 4.4 54.6 1.0
N31 A:NG2601 4.4 68.9 1.0
C20 A:NG2601 4.6 60.6 1.0
CD2 A:LEU81 4.7 71.2 1.0
CG2 A:VAL84 4.7 59.4 1.0
CD1 A:ILE89 4.8 50.6 1.0
CG1 A:VAL84 4.9 62.6 1.0
C36 A:NG2601 4.9 55.2 1.0
C21 A:NG2601 5.0 73.2 1.0

Fluorine binding site 3 out of 3 in 4o91

Go back to Fluorine Binding Sites List in 4o91
Fluorine binding site 3 out of 3 in the Crystal Structure of Type II Inhibitor NG25 Bound to TAK1-TAB1


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 Type II Inhibitor NG25 Bound to TAK1-TAB1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:60.4
occ:1.00
F28 A:NG2601 0.0 60.4 1.0
C25 A:NG2601 1.4 57.5 1.0
F26 A:NG2601 2.2 61.2 1.0
F27 A:NG2601 2.2 62.8 1.0
C24 A:NG2601 2.4 70.0 1.0
C30 A:NG2601 3.0 60.1 1.0
C23 A:NG2601 3.0 71.3 1.0
CD2 A:HIS154 3.0 58.8 1.0
C29 A:NG2601 3.5 63.5 1.0
NE2 A:HIS154 3.5 55.0 1.0
C36 A:NG2601 3.8 55.2 1.0
N31 A:NG2601 3.9 68.9 1.0
CG2 A:ILE173 3.9 44.6 1.0
CD1 A:LEU144 4.0 39.8 1.0
CG A:HIS154 4.1 50.0 1.0
CB A:ASP175 4.3 64.6 1.0
O A:CYS174 4.3 56.3 1.0
C22 A:NG2601 4.3 70.5 1.0
C A:CYS174 4.3 53.7 1.0
CE1 A:HIS154 4.6 52.9 1.0
CA A:CYS174 4.6 59.0 1.0
C20 A:NG2601 4.7 60.6 1.0
N A:ASP175 4.7 62.4 1.0
C32 A:NG2601 4.8 61.0 1.0
CB A:HIS154 4.8 45.1 1.0
CD2 A:LEU144 4.9 48.8 1.0
N A:CYS174 4.9 45.2 1.0
ND1 A:HIS154 4.9 46.1 1.0
CG2 A:ILE89 5.0 45.0 1.0
C21 A:NG2601 5.0 73.2 1.0

Reference:

L.Tan, T.Nomanbhoy, D.Gurbani, M.Patricelli, J.Hunter, J.Geng, L.Herhaus, J.Zhang, E.Pauls, Y.Ham, H.G.Choi, T.Xie, X.Deng, S.J.Buhrlage, T.Sim, P.Cohen, G.Sapkota, K.D.Westover, N.S.Gray. Discovery of Type II Inhibitors of Tgf Beta-Activated Kinase 1 (TAK1) and Mitogen-Activated Protein Kinase Kinase Kinase Kinase 2 (MAP4K2). J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
PubMed: 25075558
DOI: 10.1021/JM500480K
Page generated: Sun Dec 13 12:09:29 2020

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