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Chlorine in PDB 4l53: Crystal Structure of (1R,4R)-4-{4-[7-Amino-2-(1,2,3-Benzothiadiazol-7- Yl)-3-Chlorofuro[2,3-C]Pyridin-4-Yl]-1H-Pyrazol-1-Yl}Cyclohexan-1-Ol Bound to TAK1-TAB1

Enzymatic activity of Crystal Structure of (1R,4R)-4-{4-[7-Amino-2-(1,2,3-Benzothiadiazol-7- Yl)-3-Chlorofuro[2,3-C]Pyridin-4-Yl]-1H-Pyrazol-1-Yl}Cyclohexan-1-Ol Bound to TAK1-TAB1

All present enzymatic activity of Crystal Structure of (1R,4R)-4-{4-[7-Amino-2-(1,2,3-Benzothiadiazol-7- Yl)-3-Chlorofuro[2,3-C]Pyridin-4-Yl]-1H-Pyrazol-1-Yl}Cyclohexan-1-Ol Bound to TAK1-TAB1:
2.7.11.25;

Protein crystallography data

The structure of Crystal Structure of (1R,4R)-4-{4-[7-Amino-2-(1,2,3-Benzothiadiazol-7- Yl)-3-Chlorofuro[2,3-C]Pyridin-4-Yl]-1H-Pyrazol-1-Yl}Cyclohexan-1-Ol Bound to TAK1-TAB1, PDB code: 4l53 was solved by J.Wang, K.R.Hornberger, A.P.Crew, A.Jestel, K.Maskos, M.Moertl, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 98.21 / 2.55
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 58.568, 134.530, 143.689, 90.00, 90.00, 90.00
R / Rfree (%) 20.9 / 23.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of (1R,4R)-4-{4-[7-Amino-2-(1,2,3-Benzothiadiazol-7- Yl)-3-Chlorofuro[2,3-C]Pyridin-4-Yl]-1H-Pyrazol-1-Yl}Cyclohexan-1-Ol Bound to TAK1-TAB1 (pdb code 4l53). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of (1R,4R)-4-{4-[7-Amino-2-(1,2,3-Benzothiadiazol-7- Yl)-3-Chlorofuro[2,3-C]Pyridin-4-Yl]-1H-Pyrazol-1-Yl}Cyclohexan-1-Ol Bound to TAK1-TAB1, PDB code: 4l53:

Chlorine binding site 1 out of 1 in 4l53

Go back to Chlorine Binding Sites List in 4l53
Chlorine binding site 1 out of 1 in the Crystal Structure of (1R,4R)-4-{4-[7-Amino-2-(1,2,3-Benzothiadiazol-7- Yl)-3-Chlorofuro[2,3-C]Pyridin-4-Yl]-1H-Pyrazol-1-Yl}Cyclohexan-1-Ol Bound to TAK1-TAB1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of (1R,4R)-4-{4-[7-Amino-2-(1,2,3-Benzothiadiazol-7- Yl)-3-Chlorofuro[2,3-C]Pyridin-4-Yl]-1H-Pyrazol-1-Yl}Cyclohexan-1-Ol Bound to TAK1-TAB1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:96.0
occ:1.00
 CL3 A:1UO501 0.0 96.0 1.0
C32 A:1UO501 1.7 69.5 1.0
C22 A:1UO501 2.8 68.9 1.0
C34 A:1UO501 2.9 63.0 1.0
C13 A:1UO501 3.2 69.6 1.0
C24 A:1UO501 3.2 80.8 1.0
O A:VAL42 3.2 0.6 1.0
C23 A:1UO501 3.3 75.8 1.0
C15 A:1UO501 3.7 60.1 1.0
C12 A:1UO501 3.7 59.2 1.0
O21 A:1UO501 3.9 64.6 1.0
CA A:GLY43 3.9 1.0 1.0
C20 A:1UO501 4.0 57.7 1.0
C A:VAL42 4.1 0.8 1.0
N14 A:1UO501 4.2 75.3 1.0
N A:GLY43 4.4 0.9 1.0
C25 A:1UO501 4.5 82.6 1.0
CG1 A:VAL42 4.6 95.3 1.0
CD2 A:LEU163 4.6 56.4 1.0
C31 A:1UO501 4.7 78.9 1.0
C11 A:1UO501 4.9 64.3 1.0
C A:GLY43 5.0 0.1 1.0

Reference:

K.R.Hornberger, X.Chen, A.P.Crew, A.Kleinberg, L.Ma, M.J.Mulvihill, J.Wang, V.L.Wilde, M.Albertella, M.Bittner, A.Cooke, S.Kadhim, J.Kahler, P.Maresca, E.May, P.Meyn, D.Romashko, B.Tokar, R.Turton. Discovery of 7-Aminofuro[2,3-C]Pyridine Inhibitors of TAK1: Optimization of Kinase Selectivity and Pharmacokinetics. Bioorg.Med.Chem.Lett. V. 23 4511 2013.
ISSN: ISSN 0960-894X
PubMed: 23856049
DOI: 10.1016/J.BMCL.2013.06.054
Page generated: Sat Dec 12 10:52:04 2020

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