Fluorine in PDB 6mh1: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Hu-10, A 1,4,5-Trisubstituted Imidazole Analogue

Protein crystallography data

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Hu-10, A 1,4,5-Trisubstituted Imidazole Analogue, PDB code: 6mh1 was solved by J.-Y.Zhu, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.76 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 41.830, 59.510, 111.420, 90.00, 90.00, 90.00
R / Rfree (%) 15.9 / 20.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Hu-10, A 1,4,5-Trisubstituted Imidazole Analogue (pdb code 6mh1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Hu-10, A 1,4,5-Trisubstituted Imidazole Analogue, PDB code: 6mh1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6mh1

Go back to Fluorine Binding Sites List in 6mh1
Fluorine binding site 1 out of 2 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Hu-10, A 1,4,5-Trisubstituted Imidazole Analogue


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 Hu-10, A 1,4,5-Trisubstituted Imidazole Analogue within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:14.0
occ:1.00
F01 A:JQP201 0.0 14.0 1.0
C02 A:JQP201 1.3 12.3 1.0
C03 A:JQP201 2.4 12.7 1.0
C07 A:JQP201 2.4 11.8 1.0
H031 A:JQP201 2.6 15.2 1.0
H071 A:JQP201 2.6 14.2 1.0
HD2 A:PHE83 2.8 13.1 1.0
O A:HOH332 2.9 11.2 1.0
HG3 A:MET132 3.1 11.8 1.0
HG2 A:MET132 3.3 11.8 1.0
HE2 A:PHE83 3.3 12.9 1.0
CD2 A:PHE83 3.4 10.9 1.0
HB2 A:CYS136 3.4 14.4 1.0
O A:MET132 3.6 10.9 1.0
C04 A:JQP201 3.6 11.7 1.0
CG A:MET132 3.6 9.8 1.0
C06 A:JQP201 3.6 10.9 1.0
CE2 A:PHE83 3.7 10.7 1.0
HA A:PHE83 4.1 11.1 1.0
O A:MET105 4.1 11.6 1.0
C05 A:JQP201 4.2 11.0 1.0
HG23 A:VAL87 4.2 13.5 1.0
HG21 A:VAL87 4.4 13.5 1.0
HA A:MET132 4.4 12.4 1.0
CB A:CYS136 4.4 12.0 1.0
C A:MET132 4.4 10.8 1.0
H041 A:JQP201 4.4 14.0 1.0
H061 A:JQP201 4.4 13.1 1.0
HB2 A:ASN135 4.5 14.1 1.0
HG22 A:VAL87 4.5 13.5 1.0
CG A:PHE83 4.5 9.9 1.0
CG2 A:VAL87 4.6 11.2 1.0
O A:HOH358 4.6 12.4 1.0
H A:CYS136 4.6 14.8 1.0
SD A:MET132 4.7 10.5 1.0
HB3 A:PHE83 4.7 11.4 1.0
CA A:MET132 4.8 10.3 1.0
HA A:ASP106 4.8 10.3 1.0
HH A:TYR97 4.8 17.0 1.0
CB A:MET132 4.8 9.9 1.0
OH A:TYR97 4.9 14.2 1.0
HB3 A:CYS136 4.9 14.4 1.0
HA A:CYS136 4.9 15.0 1.0
O A:PRO82 4.9 10.6 1.0
N A:CYS136 4.9 12.3 1.0
CZ A:PHE83 5.0 12.4 1.0
CA A:PHE83 5.0 9.3 1.0
CB A:PHE83 5.0 9.5 1.0

Fluorine binding site 2 out of 2 in 6mh1

Go back to Fluorine Binding Sites List in 6mh1
Fluorine binding site 2 out of 2 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Hu-10, A 1,4,5-Trisubstituted Imidazole Analogue


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 Hu-10, A 1,4,5-Trisubstituted Imidazole Analogue within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:14.9
occ:1.00
F01 B:JQP201 0.0 14.9 1.0
C02 B:JQP201 1.3 12.0 1.0
C03 B:JQP201 2.4 12.3 1.0
C07 B:JQP201 2.4 10.2 1.0
H031 B:JQP201 2.6 14.7 1.0
H071 B:JQP201 2.6 12.2 1.0
HD1 B:PHE83 2.9 13.6 1.0
O B:HOH317 2.9 14.1 1.0
HG3 B:MET132 3.0 9.6 1.0
HG2 B:MET132 3.1 9.6 1.0
HB2 B:CYS136 3.4 10.8 1.0
HE1 B:PHE83 3.4 11.6 1.0
CG B:MET132 3.5 8.0 1.0
CD1 B:PHE83 3.5 11.3 1.0
O B:MET132 3.6 8.8 1.0
C04 B:JQP201 3.6 11.4 1.0
C06 B:JQP201 3.6 10.3 1.0
CE1 B:PHE83 3.8 9.6 1.0
O B:MET105 4.0 10.1 1.0
C05 B:JQP201 4.2 10.5 1.0
HA B:PHE83 4.3 10.6 1.0
HG23 B:VAL87 4.3 11.7 1.0
HA B:MET132 4.3 7.5 1.0
HB2 B:ASN135 4.4 11.1 1.0
C B:MET132 4.4 7.0 1.0
HG21 B:VAL87 4.4 11.7 1.0
CB B:CYS136 4.4 9.0 1.0
H041 B:JQP201 4.4 13.7 1.0
H061 B:JQP201 4.4 12.4 1.0
H B:CYS136 4.5 11.2 1.0
O B:HOH338 4.5 12.7 1.0
HG22 B:VAL87 4.5 11.7 1.0
SD B:MET132 4.6 10.2 1.0
CG2 B:VAL87 4.6 9.8 1.0
HA B:ASP106 4.6 8.8 1.0
OH B:TYR97 4.7 11.0 1.0
HH B:TYR97 4.7 13.2 1.0
CG B:PHE83 4.7 10.2 1.0
CA B:MET132 4.7 6.3 1.0
CB B:MET132 4.7 8.2 1.0
HA B:CYS136 4.8 11.4 1.0
N B:CYS136 4.8 9.3 1.0
HB3 B:PHE83 4.9 11.7 1.0
HB3 B:CYS136 4.9 10.8 1.0
CA B:CYS136 5.0 9.5 1.0

Reference:

A.Divakaran, S.K.Talluri, A.M.Ayoub, N.K.Mishra, H.Cui, J.C.Widen, N.Berndt, J.Y.Zhu, A.S.Carlson, J.J.Topczewski, E.K.Schonbrunn, D.A.Harki, W.C.K.Pomerantz. Molecular Basis For the N-Terminal Bromodomain-and-Extra-Terminal-Family Selectivity of A Dual Kinase-Bromodomain Inhibitor. J.Med.Chem. V. 61 9316 2018.
ISSN: ISSN 0022-2623
PubMed: 30253095
DOI: 10.1021/ACS.JMEDCHEM.8B01248
Page generated: Sun Dec 13 12:58:49 2020

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