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Fluorine in PDB 6ay5: Crebbp Bromodomain in Complex with CPD17 (5-(7-(Difluoromethyl)-6-(1- Methyl-1H-Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-3- Methylbenzo[D]Thiazol-2(3H)-One)

Enzymatic activity of Crebbp Bromodomain in Complex with CPD17 (5-(7-(Difluoromethyl)-6-(1- Methyl-1H-Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-3- Methylbenzo[D]Thiazol-2(3H)-One)

All present enzymatic activity of Crebbp Bromodomain in Complex with CPD17 (5-(7-(Difluoromethyl)-6-(1- Methyl-1H-Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-3- Methylbenzo[D]Thiazol-2(3H)-One):
2.3.1.48;

Protein crystallography data

The structure of Crebbp Bromodomain in Complex with CPD17 (5-(7-(Difluoromethyl)-6-(1- Methyl-1H-Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-3- Methylbenzo[D]Thiazol-2(3H)-One), PDB code: 6ay5 was solved by J.M.Murray, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.23 / 1.44
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 34.435, 49.232, 80.965, 90.00, 90.00, 90.00
R / Rfree (%) 16.3 / 18.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crebbp Bromodomain in Complex with CPD17 (5-(7-(Difluoromethyl)-6-(1- Methyl-1H-Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-3- Methylbenzo[D]Thiazol-2(3H)-One) (pdb code 6ay5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crebbp Bromodomain in Complex with CPD17 (5-(7-(Difluoromethyl)-6-(1- Methyl-1H-Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-3- Methylbenzo[D]Thiazol-2(3H)-One), PDB code: 6ay5:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6ay5

Go back to Fluorine Binding Sites List in 6ay5
Fluorine binding site 1 out of 2 in the Crebbp Bromodomain in Complex with CPD17 (5-(7-(Difluoromethyl)-6-(1- Methyl-1H-Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-3- Methylbenzo[D]Thiazol-2(3H)-One)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crebbp Bromodomain in Complex with CPD17 (5-(7-(Difluoromethyl)-6-(1- Methyl-1H-Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-3- Methylbenzo[D]Thiazol-2(3H)-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:34.0
occ:1.00
 F14 A:C3V1201 0.0 34.0 1.0
C13 A:C3V1201 1.4 27.1 1.0
F15 A:C3V1201 2.2 27.2 1.0
C12 A:C3V1201 2.3 21.8 1.0
C11 A:C3V1201 2.7 21.7 1.0
NH2 A:ARG1173 3.2 22.4 1.0
CZ A:ARG1173 3.3 23.7 1.0
NE A:ARG1173 3.6 20.4 1.0
C1 A:GOL1205 3.6 33.5 0.6
C7 A:C3V1201 3.6 20.7 1.0
CG2 A:VAL1174 3.8 18.7 1.0
NH1 A:ARG1173 3.8 21.5 1.0
C10 A:C3V1201 4.0 19.4 1.0
CB A:ARG1173 4.3 18.0 1.0
C4 A:C3V1201 4.3 21.6 1.0
O1 A:GOL1205 4.4 33.3 0.6
CD A:ARG1173 4.4 18.6 1.0
C5 A:C3V1201 4.4 23.2 1.0
C21 A:C3V1201 4.4 21.4 1.0
C20 A:C3V1201 4.7 19.1 1.0
C8 A:C3V1201 4.7 20.2 1.0
C2 A:GOL1205 4.8 33.6 0.6
CG A:PRO1110 4.8 20.3 1.0
N A:VAL1174 4.8 15.9 1.0
N16 A:C3V1201 4.9 20.2 1.0
C22 A:C3V1201 4.9 19.7 1.0
C9 A:C3V1201 4.9 19.7 1.0
CG A:ARG1173 5.0 18.0 1.0

Fluorine binding site 2 out of 2 in 6ay5

Go back to Fluorine Binding Sites List in 6ay5
Fluorine binding site 2 out of 2 in the Crebbp Bromodomain in Complex with CPD17 (5-(7-(Difluoromethyl)-6-(1- Methyl-1H-Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-3- Methylbenzo[D]Thiazol-2(3H)-One)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crebbp Bromodomain in Complex with CPD17 (5-(7-(Difluoromethyl)-6-(1- Methyl-1H-Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-3- Methylbenzo[D]Thiazol-2(3H)-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:27.2
occ:1.00
 F15 A:C3V1201 0.0 27.2 1.0
C13 A:C3V1201 1.4 27.1 1.0
F14 A:C3V1201 2.2 34.0 1.0
C12 A:C3V1201 2.4 21.8 1.0
C5 A:C3V1201 3.1 23.2 1.0
C11 A:C3V1201 3.2 21.7 1.0
C7 A:C3V1201 3.3 20.7 1.0
CG A:PRO1110 3.3 20.3 1.0
CB A:ARG1173 3.4 18.0 1.0
C4 A:C3V1201 3.5 21.6 1.0
CG2 A:VAL1174 3.8 18.7 1.0
CE2 A:PHE1177 3.8 20.3 1.0
CD2 A:PHE1177 3.9 18.3 1.0
NE A:ARG1173 4.1 20.4 1.0
CD A:ARG1173 4.1 18.6 1.0
N A:VAL1174 4.2 15.9 1.0
CZ A:ARG1173 4.2 23.7 1.0
N6 A:C3V1201 4.3 26.0 1.0
CB A:PRO1110 4.3 18.1 1.0
C A:ARG1173 4.3 18.6 1.0
CD A:PRO1110 4.4 18.6 1.0
CG A:ARG1173 4.4 18.0 1.0
NH1 A:ARG1173 4.5 21.5 1.0
C10 A:C3V1201 4.5 19.4 1.0
C8 A:C3V1201 4.5 20.2 1.0
CA A:VAL1174 4.5 15.8 1.0
CA A:ARG1173 4.5 18.6 1.0
O A:ARG1173 4.8 17.0 1.0
NH2 A:ARG1173 4.8 22.4 1.0
C3 A:C3V1201 4.8 23.4 1.0
CB A:VAL1174 4.8 14.9 1.0
CZ A:PHE1177 4.9 19.2 1.0
CG A:PHE1177 5.0 16.4 1.0
C9 A:C3V1201 5.0 19.7 1.0

Reference:

S.M.Bronner, J.Murray, F.A.Romero, K.W.Lai, V.Tsui, P.Cyr, M.H.Beresini, G.De Leon Boenig, Z.Chen, E.F.Choo, K.R.Clark, T.D.Crawford, H.Jayaram, S.Kaufman, R.Li, Y.Li, J.Liao, X.Liang, W.Liu, J.Ly, J.Maher, J.Wai, F.Wang, A.Zheng, X.Zhu, S.Magnuson. A Unique Approach to Design Potent and Selective Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (Cbp) Inhibitors. J. Med. Chem. V. 60 10151 2017.
ISSN: ISSN 1520-4804
PubMed: 29155580
DOI: 10.1021/ACS.JMEDCHEM.7B01372
Page generated: Thu Aug 1 17:46:58 2024

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