Atomistry » Fluorine » PDB 3u5k-3uxm » 3u5k
Atomistry »
  Fluorine »
    PDB 3u5k-3uxm »
      3u5k »

Fluorine in PDB 3u5k: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Midazolam

Protein crystallography data

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Midazolam, PDB code: 3u5k was solved by P.Filippakopoulos, S.Picaud, I.Felletar, O.Fedorov, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, J.Weigelt, C.Bountra, S.Knapp, Structuralgenomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.68 / 1.80
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 89.550, 89.550, 64.411, 90.00, 90.00, 120.00
R / Rfree (%) 21 / 26

Other elements in 3u5k:

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Midazolam also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Midazolam (pdb code 3u5k). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Midazolam, PDB code: 3u5k:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3u5k

Go back to Fluorine Binding Sites List in 3u5k
Fluorine binding site 1 out of 4 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Midazolam


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 the First Bromodomain of Human BRD4 in Complex with Midazolam within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:34.5
occ:1.00
FAB A:08J1 0.0 34.5 1.0
CAQ A:08J1 1.3 27.9 1.0
CAF A:08J1 2.3 35.1 1.0
CAT A:08J1 2.4 37.5 1.0
NAM A:08J1 2.8 19.7 1.0
CAO A:08J1 2.9 24.9 1.0
CAD A:08J1 3.6 41.4 1.0
CAG A:08J1 3.7 29.4 1.0
CAL A:08J1 4.0 27.1 1.0
O A:HOH187 4.1 13.1 1.0
CAE A:08J1 4.1 37.1 1.0
CAU A:08J1 4.2 30.2 1.0
CAK A:08J1 4.7 25.4 1.0

Fluorine binding site 2 out of 4 in 3u5k

Go back to Fluorine Binding Sites List in 3u5k
Fluorine binding site 2 out of 4 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Midazolam


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 the First Bromodomain of Human BRD4 in Complex with Midazolam within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:52.1
occ:1.00
FAB B:08J2 0.0 52.1 1.0
CAQ B:08J2 1.4 36.0 1.0
CAT B:08J2 2.4 32.9 1.0
CAF B:08J2 2.4 28.6 1.0
O B:HOH232 2.8 24.8 1.0
CAO B:08J2 2.8 31.8 1.0
NAM B:08J2 2.9 29.4 1.0
CAG B:08J2 3.6 25.5 1.0
CAD B:08J2 3.7 54.5 1.0
CAU B:08J2 4.0 20.5 1.0
O B:HOH231 4.0 30.4 1.0
CAK B:08J2 4.1 32.6 1.0
CAL B:08J2 4.1 24.8 1.0
CAE B:08J2 4.1 49.6 1.0
CD2 B:LEU92 5.0 27.5 1.0

Fluorine binding site 3 out of 4 in 3u5k

Go back to Fluorine Binding Sites List in 3u5k
Fluorine binding site 3 out of 4 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Midazolam


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 the First Bromodomain of Human BRD4 in Complex with Midazolam within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F3

b:40.8
occ:1.00
FAB C:08J3 0.0 40.8 1.0
CAQ C:08J3 1.4 60.2 1.0
CAF C:08J3 2.4 33.7 1.0
CAT C:08J3 2.4 53.0 1.0
NAM C:08J3 2.4 18.7 1.0
CAO C:08J3 2.7 34.6 1.0
CAL C:08J3 3.6 34.1 1.0
CAD C:08J3 3.6 42.0 1.0
CAG C:08J3 3.7 34.1 1.0
O C:HOH199 3.7 14.7 1.0
CAU C:08J3 4.0 25.8 1.0
CAE C:08J3 4.1 42.5 1.0
CAK C:08J3 4.5 26.8 1.0
CAS C:08J3 4.8 47.6 1.0
CB C:ILE146 4.8 22.7 1.0
CG2 C:ILE146 4.9 17.0 1.0

Fluorine binding site 4 out of 4 in 3u5k

Go back to Fluorine Binding Sites List in 3u5k
Fluorine binding site 4 out of 4 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Midazolam


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Midazolam within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F4

b:28.8
occ:1.00
FAB D:08J4 0.0 28.8 1.0
CAQ D:08J4 1.3 30.3 1.0
CAF D:08J4 2.4 59.8 1.0
CAT D:08J4 2.4 38.8 1.0
NAM D:08J4 2.6 18.4 1.0
CAO D:08J4 2.8 38.6 1.0
CAG D:08J4 3.6 21.3 1.0
CAD D:08J4 3.7 41.1 1.0
O D:HOH175 3.8 13.8 1.0
CAL D:08J4 3.9 28.8 1.0
CAU D:08J4 4.1 41.2 1.0
CAE D:08J4 4.1 36.0 1.0
CAK D:08J4 4.6 32.1 1.0
CB D:ILE146 4.9 23.1 1.0
CAS D:08J4 5.0 29.2 1.0

Reference:

P.Filippakopoulos, S.Picaud, O.Fedorov, M.Keller, M.Wrobel, O.Morgenstern, F.Bracher, S.Knapp. Benzodiazepines and Benzotriazepines As Protein Interaction Inhibitors Targeting Bromodomains of the Bet Family. Bioorg.Med.Chem. V. 20 1878 2012.
ISSN: ISSN 0968-0896
PubMed: 22137933
DOI: 10.1016/J.BMC.2011.10.080
Page generated: Wed Jul 31 23:00:28 2024

Last articles

Cl in 3ZVY
Cl in 3ZW7
Cl in 3ZVI
Cl in 3ZUK
Cl in 3ZVH
Cl in 3ZTY
Cl in 3ZU1
Cl in 3ZU4
Cl in 3ZSW
Cl in 3ZSR
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy