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Chlorine in PDB 5lpk: Crystal Structure of the Bromodomain of Human EP300 Bound to the Inhibitor XDM1

Enzymatic activity of Crystal Structure of the Bromodomain of Human EP300 Bound to the Inhibitor XDM1

All present enzymatic activity of Crystal Structure of the Bromodomain of Human EP300 Bound to the Inhibitor XDM1:
2.3.1.48;

Protein crystallography data

The structure of Crystal Structure of the Bromodomain of Human EP300 Bound to the Inhibitor XDM1, PDB code: 5lpk was solved by M.Huegle, D.Wohlwend, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.52 / 2.10
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 133.600, 61.040, 135.680, 90.00, 98.31, 90.00
R / Rfree (%) 17.6 / 20.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Bromodomain of Human EP300 Bound to the Inhibitor XDM1 (pdb code 5lpk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Crystal Structure of the Bromodomain of Human EP300 Bound to the Inhibitor XDM1, PDB code: 5lpk:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 5lpk

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Chlorine binding site 1 out of 7 in the Crystal Structure of the Bromodomain of Human EP300 Bound to the Inhibitor XDM1


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 the Bromodomain of Human EP300 Bound to the Inhibitor XDM1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1201

b:48.3
occ:1.00
 CL A:XDM1201 0.0 48.3 1.0
C15 A:XDM1201 1.8 40.0 1.0
C16 A:XDM1201 2.7 37.2 1.0
C14 A:XDM1201 2.7 39.1 1.0
CD A:ARG1137 3.5 34.4 1.0
CG A:PRO1074 3.6 30.1 1.0
C1 A:EDO1208 3.7 45.2 1.0
NE A:ARG1137 3.8 36.2 1.0
C2 A:EDO1208 3.8 45.5 1.0
O2 A:EDO1208 3.8 44.1 1.0
NH2 A:ARG1137 3.9 39.1 1.0
CZ A:ARG1137 3.9 39.3 1.0
C11 A:XDM1201 4.0 36.2 1.0
C13 A:XDM1201 4.0 39.6 1.0
CE2 A:TYR1141 4.0 30.2 1.0
CD2 A:TYR1141 4.3 28.5 1.0
CG A:ARG1137 4.3 33.4 1.0
CD A:PRO1074 4.4 30.0 1.0
CB A:PRO1074 4.5 28.4 1.0
C12 A:XDM1201 4.5 39.9 1.0
O A:HOH1379 4.6 58.6 1.0
CG2 A:VAL1138 4.6 27.7 1.0
O1 A:EDO1208 4.6 43.4 1.0
NH1 A:ARG1137 4.7 42.4 1.0
CZ A:TYR1141 5.0 32.3 1.0

Chlorine binding site 2 out of 7 in 5lpk

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Chlorine binding site 2 out of 7 in the Crystal Structure of the Bromodomain of Human EP300 Bound to the Inhibitor XDM1


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 the Bromodomain of Human EP300 Bound to the Inhibitor XDM1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1201

b:63.5
occ:1.00
 CL B:XDM1201 0.0 63.5 1.0
C15 B:XDM1201 1.8 46.7 1.0
C16 B:XDM1201 2.6 43.9 1.0
C14 B:XDM1201 2.8 44.8 1.0
O B:HOH1350 3.4 41.9 1.0
CD B:ARG1137 3.5 22.1 1.0
CG B:PRO1074 3.7 29.5 1.0
C11 B:XDM1201 3.9 40.7 1.0
CE2 B:TYR1141 3.9 24.9 1.0
C13 B:XDM1201 4.0 43.4 1.0
CD B:PRO1074 4.2 28.8 1.0
CD2 B:TYR1141 4.4 23.6 1.0
NE B:ARG1137 4.4 22.8 1.0
C12 B:XDM1201 4.5 42.2 1.0
CG B:ARG1137 4.6 21.4 1.0
CB B:PRO1074 4.7 28.8 1.0
N B:PRO1074 4.7 28.5 1.0
CB B:LEU1073 4.9 32.1 1.0
CZ B:TYR1141 4.9 25.3 1.0

Chlorine binding site 3 out of 7 in 5lpk

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Chlorine binding site 3 out of 7 in the Crystal Structure of the Bromodomain of Human EP300 Bound to the Inhibitor XDM1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Bromodomain of Human EP300 Bound to the Inhibitor XDM1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1201

b:45.4
occ:1.00
 CL C:XDM1201 0.0 45.4 1.0
C15 C:XDM1201 1.8 33.8 1.0
C14 C:XDM1201 2.7 31.4 1.0
C16 C:XDM1201 2.8 32.0 1.0
CD C:ARG1137 3.6 28.3 1.0
CG C:PRO1074 3.7 26.1 1.0
O A:HOH1359 3.9 37.2 1.0
CD2 A:LEU1073 4.0 34.4 1.0
C13 C:XDM1201 4.0 31.2 1.0
C11 C:XDM1201 4.1 33.9 1.0
CD1 A:LEU1073 4.1 37.0 1.0
CD C:PRO1074 4.3 26.8 1.0
CE2 C:TYR1141 4.4 26.8 1.0
CB C:PRO1074 4.5 25.8 1.0
NE C:ARG1137 4.5 28.9 1.0
C12 C:XDM1201 4.5 33.4 1.0
CG A:LEU1073 4.6 34.5 1.0
CG C:ARG1137 4.6 27.1 1.0
NH1 A:ARG1076 4.6 31.8 1.0
O C:HOH1308 4.7 36.7 1.0
N C:PRO1074 4.7 27.0 1.0
CD2 C:TYR1141 4.7 24.9 1.0
CA C:PRO1074 4.8 26.6 1.0
CG2 C:VAL1138 5.0 26.0 1.0

Chlorine binding site 4 out of 7 in 5lpk

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Chlorine binding site 4 out of 7 in the Crystal Structure of the Bromodomain of Human EP300 Bound to the Inhibitor XDM1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the Bromodomain of Human EP300 Bound to the Inhibitor XDM1 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1201

b:70.6
occ:1.00
 CL D:XDM1201 0.0 70.6 1.0
C15 D:XDM1201 1.8 55.8 1.0
C14 D:XDM1201 2.8 53.9 1.0
C16 D:XDM1201 2.8 50.5 1.0
CB F:PRO1070 3.8 43.3 1.0
CD1 D:LEU1073 3.9 42.4 1.0
CB D:LEU1073 3.9 38.0 1.0
OH F:TYR1141 4.0 39.7 1.0
C13 D:XDM1201 4.1 53.5 1.0
C11 D:XDM1201 4.1 49.1 1.0
NH1 F:ARG1137 4.2 44.8 1.0
CG F:PRO1070 4.2 45.5 1.0
CD1 F:LEU1073 4.2 37.5 1.0
C14 F:XDM1201 4.4 44.4 1.0
CE2 F:TYR1141 4.5 36.8 1.0
CG D:LEU1073 4.5 40.5 1.0
C12 D:XDM1201 4.6 50.6 1.0
CL F:XDM1201 4.6 53.9 1.0
CZ F:TYR1141 4.7 38.1 1.0
CD F:ARG1137 4.8 38.4 1.0
CZ F:ARG1137 4.9 43.2 1.0
C D:LEU1073 5.0 35.0 1.0

Chlorine binding site 5 out of 7 in 5lpk

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Chlorine binding site 5 out of 7 in the Crystal Structure of the Bromodomain of Human EP300 Bound to the Inhibitor XDM1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of the Bromodomain of Human EP300 Bound to the Inhibitor XDM1 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl1201

b:72.0
occ:1.00
 CL E:XDM1201 0.0 72.0 1.0
C15 E:XDM1201 1.8 51.0 1.0
C16 E:XDM1201 2.7 47.8 1.0
C14 E:XDM1201 2.7 51.6 1.0
CD E:ARG1137 3.4 39.3 1.0
NE E:ARG1137 3.6 41.4 1.0
CG E:PRO1074 3.6 35.7 1.0
NH2 E:ARG1137 3.7 44.4 1.0
CZ E:ARG1137 3.8 44.6 1.0
CE2 E:TYR1141 3.9 38.9 1.0
CG E:ARG1137 4.0 37.3 1.0
C11 E:XDM1201 4.0 43.0 1.0
C13 E:XDM1201 4.0 49.8 1.0
O E:HOH1302 4.0 49.9 1.0
CD2 E:TYR1141 4.2 36.6 1.0
O C:HOH1372 4.2 37.6 1.0
CD E:PRO1074 4.4 35.0 1.0
C12 E:XDM1201 4.5 47.2 1.0
CB E:PRO1074 4.6 34.0 1.0
NH1 E:ARG1137 4.6 47.2 1.0
CG2 E:VAL1138 4.8 34.2 1.0
CZ E:TYR1141 4.8 40.2 1.0
CB E:ARG1137 4.9 35.6 1.0

Chlorine binding site 6 out of 7 in 5lpk

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Chlorine binding site 6 out of 7 in the Crystal Structure of the Bromodomain of Human EP300 Bound to the Inhibitor XDM1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of the Bromodomain of Human EP300 Bound to the Inhibitor XDM1 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl1202

b:53.3
occ:1.00
 CL E:XDM1202 0.0 53.3 1.0
C15 E:XDM1202 1.8 45.6 1.0
C14 E:XDM1202 2.7 43.5 1.0
C16 E:XDM1202 2.8 43.4 1.0
CD G:ARG1137 3.5 35.2 1.0
O E:HOH1364 3.6 42.3 1.0
CG G:PRO1074 3.8 32.3 1.0
CD2 E:LEU1073 4.0 39.2 1.0
C13 E:XDM1202 4.0 41.5 1.0
C11 E:XDM1202 4.1 43.1 1.0
CD1 E:LEU1073 4.2 40.7 1.0
NE G:ARG1137 4.4 35.2 1.0
CE2 G:TYR1141 4.4 32.7 1.0
CD G:PRO1074 4.5 32.3 1.0
CB G:PRO1074 4.5 31.6 1.0
C12 E:XDM1202 4.6 43.4 1.0
CG G:ARG1137 4.6 33.8 1.0
CG E:LEU1073 4.6 38.8 1.0
CD2 G:TYR1141 4.7 32.8 1.0
N G:PRO1074 4.8 31.7 1.0
CA G:PRO1074 4.9 31.5 1.0
NH1 E:ARG1076 4.9 39.6 1.0
CG2 G:VAL1138 5.0 34.0 1.0
CB E:LEU1073 5.0 37.0 1.0

Chlorine binding site 7 out of 7 in 5lpk

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Chlorine binding site 7 out of 7 in the Crystal Structure of the Bromodomain of Human EP300 Bound to the Inhibitor XDM1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of the Bromodomain of Human EP300 Bound to the Inhibitor XDM1 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl1201

b:53.9
occ:1.00
 CL F:XDM1201 0.0 53.9 1.0
C15 F:XDM1201 1.8 47.2 1.0
C14 F:XDM1201 2.7 44.4 1.0
C16 F:XDM1201 2.8 43.2 1.0
CD F:ARG1137 3.5 38.4 1.0
CG F:PRO1074 3.7 33.6 1.0
O D:HOH1364 3.8 45.3 1.0
C13 F:XDM1201 4.0 43.0 1.0
CD1 D:LEU1073 4.0 42.4 1.0
C11 F:XDM1201 4.0 42.0 1.0
CE2 F:TYR1141 4.1 36.8 1.0
CD2 D:LEU1073 4.3 40.2 1.0
CG F:ARG1137 4.4 37.2 1.0
CD F:PRO1074 4.4 33.6 1.0
CG2 F:VAL1138 4.4 33.8 1.0
CD2 F:TYR1141 4.4 34.8 1.0
CB F:PRO1074 4.5 32.6 1.0
C12 F:XDM1201 4.5 42.2 1.0
NE F:ARG1137 4.6 39.6 1.0
CG D:LEU1073 4.6 40.5 1.0
CL D:XDM1201 4.6 70.6 1.0
N F:PRO1074 4.8 32.5 1.0
CA F:PRO1074 4.9 32.3 1.0
NH1 D:ARG1076 4.9 39.0 1.0

Reference:

M.Hugle, X.Lucas, D.Ostrovskyi, P.Regenass, S.Gerhardt, O.Einsle, M.Hau, M.Jung, B.Breit, S.Gunther, D.Wohlwend. Beyond the Bet Family: Targeting Cbp/P300 with 4-Acyl Pyrroles. Angew. Chem. Int. Ed. Engl. V. 56 12476 2017.
ISSN: ESSN 1521-3773
PubMed: 28766825
DOI: 10.1002/ANIE.201705516
Page generated: Fri Jul 26 12:05:20 2024

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