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Chlorine in PDB 4nr4: Crystal Structure of the Bromodomain of Human Crebbp in Complex with An Isoxazolyl-Benzimidazole Ligand

Enzymatic activity of Crystal Structure of the Bromodomain of Human Crebbp in Complex with An Isoxazolyl-Benzimidazole Ligand

All present enzymatic activity of Crystal Structure of the Bromodomain of Human Crebbp in Complex with An Isoxazolyl-Benzimidazole Ligand:
2.3.1.48;

Protein crystallography data

The structure of Crystal Structure of the Bromodomain of Human Crebbp in Complex with An Isoxazolyl-Benzimidazole Ligand, PDB code: 4nr4 was solved by P.Filippakopoulos, S.Picaud, I.Felletar, D.Hay, O.Fedorov, S.Martin, F.Vondelft, P.Brennan, C.H.Arrowsmith, A.M.Edwards, C.Bountra, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.43 / 1.69
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.870, 57.110, 82.840, 90.00, 90.00, 90.00
R / Rfree (%) 15.5 / 19.2

Other elements in 4nr4:

The structure of Crystal Structure of the Bromodomain of Human Crebbp in Complex with An Isoxazolyl-Benzimidazole Ligand also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Bromodomain of Human Crebbp in Complex with An Isoxazolyl-Benzimidazole Ligand (pdb code 4nr4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of the Bromodomain of Human Crebbp in Complex with An Isoxazolyl-Benzimidazole Ligand, PDB code: 4nr4:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4nr4

Go back to Chlorine Binding Sites List in 4nr4
Chlorine binding site 1 out of 3 in the Crystal Structure of the Bromodomain of Human Crebbp in Complex with An Isoxazolyl-Benzimidazole Ligand


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 Crebbp in Complex with An Isoxazolyl-Benzimidazole Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1201

b:19.5
occ:1.00
CL A:2LK1201 0.0 19.5 1.0
CAT A:2LK1201 1.7 14.9 1.0
CAO A:2LK1201 2.7 10.4 1.0
CAS A:2LK1201 2.7 14.0 1.0
CAU B:2LK1202 3.6 16.8 1.0
CE2 A:PHE1177 3.8 18.5 1.0
CB A:LEU1109 3.9 9.6 1.0
CD1 B:LEU1109 4.0 11.1 1.0
CAR A:2LK1201 4.0 13.0 1.0
CAP A:2LK1201 4.0 13.4 1.0
CD A:PRO1110 4.0 10.2 1.0
O A:PRO1106 4.1 9.5 1.0
CG A:PRO1110 4.2 12.2 1.0
CD1 A:LEU1109 4.2 11.1 1.0
OAM B:2LK1202 4.3 15.2 1.0
CAN B:2LK1202 4.4 14.4 1.0
CB A:PRO1106 4.5 12.5 1.0
CAQ A:2LK1201 4.5 13.8 1.0
CZ A:PHE1177 4.6 15.7 1.0
CG A:LEU1109 4.7 9.0 1.0
CZ A:ARG1173 4.7 14.5 1.0
CAS B:2LK1201 4.7 10.6 1.0
N A:PRO1110 4.7 10.1 1.0
CD2 A:PHE1177 4.8 15.8 1.0
NE A:ARG1173 4.8 14.3 1.0
CL B:2LK1201 4.8 17.0 1.0
NH2 A:ARG1173 4.9 15.6 1.0
CA A:LEU1109 5.0 8.7 1.0

Chlorine binding site 2 out of 3 in 4nr4

Go back to Chlorine Binding Sites List in 4nr4
Chlorine binding site 2 out of 3 in the Crystal Structure of the Bromodomain of Human Crebbp in Complex with An Isoxazolyl-Benzimidazole Ligand


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 Crebbp in Complex with An Isoxazolyl-Benzimidazole Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1201

b:17.0
occ:1.00
CL B:2LK1201 0.0 17.0 1.0
CAT B:2LK1201 1.7 12.3 1.0
CAO B:2LK1201 2.7 11.4 1.0
CAS B:2LK1201 2.7 10.6 1.0
CAU B:2LK1202 3.7 16.8 1.0
CE2 B:PHE1177 3.7 8.7 1.0
CZ B:PHE1177 3.9 10.6 1.0
CD1 B:LEU1109 4.0 11.1 1.0
CB B:PRO1106 4.0 10.9 1.0
CAP B:2LK1201 4.0 10.8 1.0
CAR B:2LK1201 4.0 12.5 1.0
O B:PRO1106 4.1 8.7 1.0
CD1 A:LEU1109 4.2 11.1 1.0
CB B:LEU1109 4.3 6.9 1.0
CD B:PRO1110 4.5 8.0 1.0
NH2 B:ARG1173 4.6 12.3 1.0
CAQ B:2LK1201 4.6 11.6 1.0
CAC B:2LK1202 4.6 12.8 1.0
CG B:PRO1110 4.7 9.8 1.0
CG B:LEU1109 4.7 9.6 1.0
CZ B:ARG1173 4.7 12.8 1.0
CL A:2LK1201 4.8 19.5 1.0
CA B:PRO1106 4.8 9.9 1.0
C B:PRO1106 4.8 8.4 1.0
NAI B:2LK1202 4.9 14.1 1.0
CAB B:2LK1202 4.9 13.5 1.0
CD2 B:PHE1177 4.9 8.7 1.0
NE B:ARG1173 5.0 14.8 1.0

Chlorine binding site 3 out of 3 in 4nr4

Go back to Chlorine Binding Sites List in 4nr4
Chlorine binding site 3 out of 3 in the Crystal Structure of the Bromodomain of Human Crebbp in Complex with An Isoxazolyl-Benzimidazole Ligand


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 Crebbp in Complex with An Isoxazolyl-Benzimidazole Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1202

b:11.7
occ:1.00
CL B:2LK1202 0.0 11.7 1.0
CAT B:2LK1202 1.7 10.1 1.0
CAS B:2LK1202 2.7 8.5 1.0
CAO B:2LK1202 2.7 10.9 1.0
O B:LYS1176 3.4 8.9 1.0
O B:HOH1380 3.5 17.5 1.0
C B:LYS1176 3.5 7.6 1.0
N B:PHE1177 3.7 8.7 1.0
CD1 B:PHE1177 3.7 9.4 1.0
CA B:PHE1177 3.8 8.2 1.0
CG B:GLU1107 3.8 9.8 1.0
O B:HOH1346 3.9 15.1 1.0
CB B:LYS1176 3.9 9.9 1.0
OE2 B:GLU1107 3.9 10.2 1.0
CAR B:2LK1202 4.0 10.8 1.0
CAP B:2LK1202 4.0 11.3 1.0
CB B:LYS1180 4.2 9.4 1.0
CA B:LYS1176 4.4 8.7 1.0
CD B:GLU1107 4.4 10.8 1.0
CE1 B:PHE1177 4.4 11.7 1.0
CAQ B:2LK1202 4.5 13.9 1.0
CG B:PHE1177 4.7 8.4 1.0
CB B:PHE1177 4.8 7.5 1.0
CG B:LYS1180 4.9 11.2 1.0
C B:PHE1177 4.9 7.6 1.0

Reference:

P.Filippakopoulos, S.Picaud, I.Felletar, D.Hay, O.Fedorov, S.Martin, F.Von Delft, P.Brennan, C.H.Arrowsmith, A.M.Edwards, C.Bountra, S.Knapp. Crystal Structure of the Bromodomain of Human Crebbp in Complex with An Isoxazolyl-Benzimidazole Ligand To Be Published.
Page generated: Fri Jul 11 19:42:25 2025

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