Atomistry » Chlorine » PDB 5nym-5o5m » 5o3h
Atomistry »
  Chlorine »
    PDB 5nym-5o5m »
      5o3h »

Chlorine in PDB 5o3h: Human BRD2(BD2) Mutant in Complex with 9-Me-AM1

Protein crystallography data

The structure of Human BRD2(BD2) Mutant in Complex with 9-Me-AM1, PDB code: 5o3h was solved by K.-H.Chan, A.C.Runcie, A.Ciulli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.48 / 1.40
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 52.143, 71.837, 31.970, 90.00, 90.00, 90.00
R / Rfree (%) 14.8 / 16.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human BRD2(BD2) Mutant in Complex with 9-Me-AM1 (pdb code 5o3h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human BRD2(BD2) Mutant in Complex with 9-Me-AM1, PDB code: 5o3h:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5o3h

Go back to Chlorine Binding Sites List in 5o3h
Chlorine binding site 1 out of 2 in the Human BRD2(BD2) Mutant in Complex with 9-Me-AM1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human BRD2(BD2) Mutant in Complex with 9-Me-AM1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:12.8
occ:1.00
CLA A:9HQ501 0.0 12.8 1.0
CAB A:9HQ501 1.7 11.2 1.0
CAG A:9HQ501 2.7 10.5 1.0
CAC A:9HQ501 2.7 10.1 1.0
HAG A:9HQ501 2.8 12.6 1.0
HAC A:9HQ501 2.9 12.1 1.0
CB A:ASP434 3.7 12.5 1.0
CAD A:9HQ501 4.0 9.3 1.0
CAF A:9HQ501 4.0 10.2 1.0
O A:HOH800 4.0 40.2 1.0
OD2 A:ASP434 4.1 23.8 1.0
SD A:MET438 4.1 13.2 1.0
O A:HOH730 4.2 29.8 1.0
O A:HOH737 4.2 36.5 1.0
CG A:ASP434 4.4 18.8 1.0
CAE A:9HQ501 4.5 9.1 1.0
O A:HOH827 4.6 36.9 1.0
HAD A:9HQ501 4.8 11.2 1.0
CZ2 A:TRP370 4.8 12.1 1.0
C A:ASP434 4.9 9.6 1.0
HAF A:9HQ501 4.9 12.2 1.0
N A:VAL435 4.9 7.7 1.0
CA A:ASP434 4.9 10.1 1.0

Chlorine binding site 2 out of 2 in 5o3h

Go back to Chlorine Binding Sites List in 5o3h
Chlorine binding site 2 out of 2 in the Human BRD2(BD2) Mutant in Complex with 9-Me-AM1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human BRD2(BD2) Mutant in Complex with 9-Me-AM1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:7.3
occ:0.50
O A:HOH643 3.1 9.6 1.0
NH1 A:ARG419 3.2 7.0 1.0
CD A:ARG419 3.8 6.7 1.0
CA A:ALA416 4.0 6.3 1.0
CB A:ALA416 4.2 6.9 1.0
CZ A:ARG419 4.3 6.8 1.0
N A:ALA416 4.4 4.9 1.0
O A:HOH759 4.4 13.9 1.0
NE A:ARG419 4.5 6.0 1.0
O A:HOH665 4.7 10.2 1.0
O A:HOH686 4.7 16.3 1.0
C A:ALA415 4.8 6.5 1.0
O A:ALA415 4.9 5.0 1.0
CG A:ARG419 5.0 6.2 1.0
CB A:ARG419 5.0 5.0 1.0

Reference:

A.C.Runcie, M.Zengerle, K.H.Chan, A.Testa, L.Van Beurden, M.G.J.Baud, O.Epemolu, L.C.J.Ellis, K.D.Read, V.Coulthard, A.Brien, A.Ciulli. Optimization of A "Bump-and-Hole" Approach to Allele-Selective Bet Bromodomain Inhibition. Chem Sci V. 9 2452 2018.
ISSN: ISSN 2041-6520
PubMed: 29732121
DOI: 10.1039/C7SC02536J
Page generated: Sat Dec 12 12:11:28 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy