Atomistry » Chlorine » PDB 7r8t-7rj9 » 7r9c
Atomistry »
  Chlorine »
    PDB 7r8t-7rj9 »
      7r9c »

Chlorine in PDB 7r9c: Cocrystal of BRD4(D1) with N,N-Dimethyl-2-[(3R)-3-(5-{2-[2-Methyl-5- (Propan-2-Yl)Phenoxy]Pyrimidin-4-Yl}-4-[4-(Trifluoromethyl)Phenyl]- 1H-Imidazol-1-Yl)Pyrrolidin-1-Yl]Ethan-1-Amine

Protein crystallography data

The structure of Cocrystal of BRD4(D1) with N,N-Dimethyl-2-[(3R)-3-(5-{2-[2-Methyl-5- (Propan-2-Yl)Phenoxy]Pyrimidin-4-Yl}-4-[4-(Trifluoromethyl)Phenyl]- 1H-Imidazol-1-Yl)Pyrrolidin-1-Yl]Ethan-1-Amine, PDB code: 7r9c was solved by H.Cui, K.Shi, H.Aihara, W.C.K.Pomerantz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.57 / 1.50
Space group P 2 21 21
Cell size a, b, c (Å), α, β, γ (°) 29.948, 37.553, 110.959, 90, 90, 90
R / Rfree (%) 16.8 / 21.6

Other elements in 7r9c:

The structure of Cocrystal of BRD4(D1) with N,N-Dimethyl-2-[(3R)-3-(5-{2-[2-Methyl-5- (Propan-2-Yl)Phenoxy]Pyrimidin-4-Yl}-4-[4-(Trifluoromethyl)Phenyl]- 1H-Imidazol-1-Yl)Pyrrolidin-1-Yl]Ethan-1-Amine also contains other interesting chemical elements:

Fluorine (F) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Cocrystal of BRD4(D1) with N,N-Dimethyl-2-[(3R)-3-(5-{2-[2-Methyl-5- (Propan-2-Yl)Phenoxy]Pyrimidin-4-Yl}-4-[4-(Trifluoromethyl)Phenyl]- 1H-Imidazol-1-Yl)Pyrrolidin-1-Yl]Ethan-1-Amine (pdb code 7r9c). 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 Cocrystal of BRD4(D1) with N,N-Dimethyl-2-[(3R)-3-(5-{2-[2-Methyl-5- (Propan-2-Yl)Phenoxy]Pyrimidin-4-Yl}-4-[4-(Trifluoromethyl)Phenyl]- 1H-Imidazol-1-Yl)Pyrrolidin-1-Yl]Ethan-1-Amine, PDB code: 7r9c:

Chlorine binding site 1 out of 1 in 7r9c

Go back to Chlorine Binding Sites List in 7r9c
Chlorine binding site 1 out of 1 in the Cocrystal of BRD4(D1) with N,N-Dimethyl-2-[(3R)-3-(5-{2-[2-Methyl-5- (Propan-2-Yl)Phenoxy]Pyrimidin-4-Yl}-4-[4-(Trifluoromethyl)Phenyl]- 1H-Imidazol-1-Yl)Pyrrolidin-1-Yl]Ethan-1-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cocrystal of BRD4(D1) with N,N-Dimethyl-2-[(3R)-3-(5-{2-[2-Methyl-5- (Propan-2-Yl)Phenoxy]Pyrimidin-4-Yl}-4-[4-(Trifluoromethyl)Phenyl]- 1H-Imidazol-1-Yl)Pyrrolidin-1-Yl]Ethan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl207

b:64.1
occ:1.00
HE1 A:TRP75 2.2 29.3 1.0
NE1 A:TRP75 3.0 24.4 1.0
H22 A:EDO205 3.1 55.8 1.0
HE22 A:GLN84 3.3 31.0 1.0
HO2 A:EDO205 3.4 64.9 1.0
O2 A:EDO205 3.6 54.1 1.0
HZ2 A:TRP75 3.8 29.6 1.0
C2 A:EDO205 3.8 46.4 1.0
NE2 A:GLN84 3.8 25.8 1.0
CE2 A:TRP75 4.0 22.4 1.0
CD1 A:TRP75 4.0 23.2 1.0
OE1 A:GLN84 4.0 29.3 1.0
HD1 A:TRP75 4.1 27.9 1.0
H21 A:EDO205 4.1 55.8 1.0
CD A:GLN84 4.2 28.6 1.0
CZ2 A:TRP75 4.2 24.6 1.0
HE21 A:GLN84 4.3 31.0 1.0
HZ3 A:TRP81 4.4 41.3 0.4
CZ3 A:TRP81 4.8 34.4 0.4

Reference:

H.Cui, A.Divakaran, Z.J.Hoell, M.O.Ellingson, C.R.Scholtz, H.Zahid, J.A.Johnson, E.C.Griffith, C.T.Gee, A.L.Lee, S.Khanal, K.Shi, H.Aihara, V.H.Shah, R.E.Lee, D.A.Harki, W.C.K.Pomerantz. A Structure-Based Design Approach For Generating High Affinity BRD4 D1-Selective Chemical Probes. J.Med.Chem. V. 65 2342 2022.
ISSN: ISSN 0022-2623
PubMed: 35007061
DOI: 10.1021/ACS.JMEDCHEM.1C01779
Page generated: Sun Jul 13 06:34:33 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy