Atomistry » Fluorine » PDB 6aol-6b38 » 6ay5
Atomistry »
  Fluorine »
    PDB 6aol-6b38 »
      6ay5 »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy