Chlorine in PDB 5owk: Crystal Structure of Crebbp Bromodomain Complexed with DSPB2A002

All present enzymatic activity of Crystal Structure of Crebbp Bromodomain Complexed with DSPB2A002:
2.3.1.48;

The structure of Crystal Structure of Crebbp Bromodomain Complexed with DSPB2A002, PDB code: 5owk was solved by J.Zhu, D.Spiliotopoulos, A.Caflisch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.28 / 1.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.337, 45.073, 61.146, 90.00, 90.00, 90.00
R / Rfree (%)	16.2 / 17.6

The binding sites of Chlorine atom in the Crystal Structure of Crebbp Bromodomain Complexed with DSPB2A002 (pdb code 5owk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Crebbp Bromodomain Complexed with DSPB2A002, PDB code: 5owk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Crebbp Bromodomain Complexed with DSPB2A002


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Crebbp Bromodomain Complexed with DSPB2A002 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1201 b:21.1 occ:1.00 CL A:7MX1201 0.0 21.1 1.0 C13 A:7MX1201 1.7 8.2 1.0 C12 A:7MX1201 2.7 8.8 1.0 C06 A:7MX1201 2.8 8.6 1.0 O05 A:7MX1201 2.8 15.7 1.0 C04 A:7MX1201 3.1 10.3 1.0 CD1 A:ILE1122 3.7 14.0 1.0 C10 A:7MX1201 4.0 7.3 1.0 C07 A:7MX1201 4.0 8.9 1.0 O A:HOH1512 4.1 25.6 1.0 OD1 A:ASN1168 4.3 8.1 1.0 CG2 A:ILE1122 4.3 17.4 1.0 O03 A:7MX1201 4.4 10.1 1.0 O A:HOH1321 4.5 9.6 1.0 CG2 A:VAL1174 4.5 9.4 1.0 CD1 A:LEU1120 4.5 15.2 1.0 N08 A:7MX1201 4.5 7.6 1.0 CG1 A:ILE1122 4.5 12.6 1.0 CB A:LEU1120 4.8 12.7 1.0 O11 A:7MX1201 5.0 8.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Crebbp Bromodomain Complexed with DSPB2A002


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Crebbp Bromodomain Complexed with DSPB2A002 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1202 b:28.8 occ:1.00 CL A:7MX1202 0.0 28.8 1.0 C13 A:7MX1202 1.7 17.3 1.0 O A:HOH1476 2.5 42.0 1.0 C12 A:7MX1202 2.6 16.2 1.0 C06 A:7MX1202 2.8 14.3 1.0 O05 A:7MX1202 2.9 19.7 1.0 C04 A:7MX1202 3.2 17.1 1.0 CB A:TYR1102 3.7 7.8 1.0 CD1 A:TYR1102 3.9 7.1 1.0 C10 A:7MX1202 4.0 15.5 1.0 C07 A:7MX1202 4.0 13.9 1.0 CG A:TYR1102 4.1 6.7 1.0 NH2 A:ARG1112 4.1 9.7 1.0 O A:HOH1404 4.1 29.9 1.0 O A:TYR1102 4.3 9.0 1.0 CZ A:ARG1112 4.3 8.5 1.0 N08 A:7MX1202 4.5 17.4 1.0 C A:TYR1102 4.5 7.9 1.0 NH1 A:ARG1112 4.5 11.1 1.0 O03 A:7MX1202 4.5 19.1 1.0 CA A:TYR1102 4.7 6.9 1.0 O A:HOH1450 4.9 43.6 1.0 CE1 A:TYR1102 4.9 7.4 1.0 O11 A:7MX1202 4.9 27.6 1.0 NE A:ARG1112 4.9 8.3 1.0

J.Zhu, J.Dong, L.Batiste, A.Unzue, A.Dolbois, V.Pascanu, P.Sledz, C.Nevado, A.Caflisch. Binding Motifs in the Cbp Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules. Acs Med Chem Lett V. 9 929 2018.
ISSN: ISSN 1948-5875
PubMed: 30258543
DOI: 10.1021/ACSMEDCHEMLETT.8B00286