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Chlorine in PDB 4phl: TBRPDEB1-Inhibitor Complex

Protein crystallography data

The structure of TBRPDEB1-Inhibitor Complex, PDB code: 4phl was solved by M.S.Choy, N.Bland, W.Peti, R.Page, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.96 / 1.95
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 110.195, 119.265, 68.144, 90.00, 106.97, 90.00
R / Rfree (%) 16 / 19.2

Other elements in 4phl:

The structure of TBRPDEB1-Inhibitor Complex also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms
Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the TBRPDEB1-Inhibitor Complex (pdb code 4phl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the TBRPDEB1-Inhibitor Complex, PDB code: 4phl:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4phl

Go back to Chlorine Binding Sites List in 4phl
Chlorine binding site 1 out of 4 in the TBRPDEB1-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of TBRPDEB1-Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1003

b:50.6
occ:0.84
CL25 A:PIL1003 0.0 50.6 0.8
C24 A:PIL1003 1.7 61.1 0.8
C18 A:PIL1003 2.7 59.7 0.8
C23 A:PIL1003 2.7 62.1 0.8
N16 A:PIL1003 2.9 55.2 0.8
O A:HOH1179 3.1 32.5 1.0
C15 A:PIL1003 3.2 50.2 0.8
O17 A:PIL1003 3.3 49.8 0.8
CZ A:PHE844 3.6 32.0 1.0
CE1 A:HIS669 3.7 23.8 1.0
CE1 A:PHE844 3.8 31.5 1.0
N3 A:GAI1004 3.9 41.0 1.0
C19 A:PIL1003 4.0 60.6 0.8
N22 A:PIL1003 4.0 62.3 0.8
NE2 A:HIS669 4.1 22.0 1.0
C14 A:PIL1003 4.3 46.1 0.8
N2 A:GAI1004 4.4 46.3 1.0
C21 A:PIL1003 4.5 61.4 0.8
O A:HOH1147 4.5 29.5 1.0
C A:GAI1004 4.6 44.9 1.0
O A:HOH1284 4.8 51.0 1.0
O A:HOH1143 4.8 32.5 1.0
O A:HOH1160 4.8 31.7 1.0
CG1 A:VAL840 4.8 31.8 1.0
C1 A:PIL1003 4.9 43.8 0.8
CE2 A:PHE844 4.9 33.4 1.0
O A:HOH1250 5.0 38.1 1.0
ND1 A:HIS669 5.0 22.8 1.0

Chlorine binding site 2 out of 4 in 4phl

Go back to Chlorine Binding Sites List in 4phl
Chlorine binding site 2 out of 4 in the TBRPDEB1-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of TBRPDEB1-Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1003

b:59.4
occ:0.84
CL20 A:PIL1003 0.0 59.4 0.8
C19 A:PIL1003 1.7 60.6 0.8
C18 A:PIL1003 2.7 59.7 0.8
C21 A:PIL1003 2.7 61.4 0.8
N16 A:PIL1003 3.0 55.2 0.8
CG2 A:ILE823 3.1 40.4 1.0
O A:ASP822 3.5 24.5 1.0
O A:HOH1250 3.5 38.1 1.0
OD2 A:ASP822 3.6 24.6 1.0
O A:HOH1235 3.6 36.6 1.0
C A:ASP822 3.7 24.9 1.0
CG A:ASP822 3.7 22.2 1.0
O A:HOH1157 3.8 26.2 1.0
CB A:ASP822 3.8 18.9 1.0
C15 A:PIL1003 3.9 50.2 0.8
N A:ILE823 3.9 22.9 1.0
C24 A:PIL1003 3.9 61.1 0.8
N22 A:PIL1003 4.0 62.3 0.8
CA A:ILE823 4.1 23.3 1.0
CB A:ILE823 4.1 37.0 1.0
SD A:MET785 4.2 38.7 1.0
OD1 A:ASP822 4.3 17.5 1.0
O A:HOH1143 4.3 32.5 1.0
O17 A:PIL1003 4.4 49.8 0.8
CA A:ASP822 4.4 22.6 1.0
CG A:MET785 4.4 37.9 1.0
C23 A:PIL1003 4.5 62.1 0.8
C13 A:PIL1003 4.8 44.5 0.8
C14 A:PIL1003 4.8 46.1 0.8
CE A:MET785 4.9 46.5 1.0

Chlorine binding site 3 out of 4 in 4phl

Go back to Chlorine Binding Sites List in 4phl
Chlorine binding site 3 out of 4 in the TBRPDEB1-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of TBRPDEB1-Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1003

b:64.0
occ:0.81
CL25 B:PIL1003 0.0 64.0 0.8
C24 B:PIL1003 1.7 58.4 0.8
C18 B:PIL1003 2.7 58.0 0.8
C23 B:PIL1003 2.7 58.6 0.8
N16 B:PIL1003 2.9 56.7 0.8
O B:HOH1207 3.2 34.4 1.0
C15 B:PIL1003 3.3 55.3 0.8
CZ B:PHE844 3.4 32.0 1.0
O17 B:PIL1003 3.5 57.0 0.8
CE1 B:PHE844 3.7 31.7 1.0
CE1 B:HIS669 3.7 23.6 1.0
C19 B:PIL1003 3.9 57.6 0.8
N22 B:PIL1003 4.0 57.3 0.8
O B:HOH1292 4.0 37.6 1.0
NE2 B:HIS669 4.2 22.2 1.0
C14 B:PIL1003 4.3 53.7 0.8
C21 B:PIL1003 4.5 57.4 0.8
CE2 B:PHE844 4.6 32.4 1.0
O B:HOH1243 4.8 39.4 1.0
O B:HOH1273 4.8 42.3 1.0
C13 B:PIL1003 4.9 55.0 0.8
ND1 B:HIS669 4.9 23.4 1.0
O B:HOH1197 4.9 36.4 1.0
CG1 B:VAL840 5.0 33.6 1.0

Chlorine binding site 4 out of 4 in 4phl

Go back to Chlorine Binding Sites List in 4phl
Chlorine binding site 4 out of 4 in the TBRPDEB1-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of TBRPDEB1-Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1003

b:91.6
occ:0.81
CL20 B:PIL1003 0.0 91.6 0.8
C19 B:PIL1003 1.7 57.6 0.8
C21 B:PIL1003 2.7 57.4 0.8
C18 B:PIL1003 2.7 58.0 0.8
N16 B:PIL1003 3.0 56.7 0.8
CG2 B:ILE823 3.1 37.9 1.0
O B:HOH1273 3.2 42.3 1.0
O B:HOH1173 3.5 32.7 1.0
O B:ASP822 3.6 24.2 1.0
C B:ASP822 3.9 21.6 1.0
C15 B:PIL1003 3.9 55.3 0.8
C24 B:PIL1003 3.9 58.4 0.8
N22 B:PIL1003 3.9 57.3 0.8
OD2 B:ASP822 4.0 25.4 1.0
SD B:MET785 4.0 28.5 1.0
CG B:ASP822 4.1 22.6 1.0
CB B:ASP822 4.1 20.1 1.0
O B:HOH1149 4.1 21.2 1.0
N B:ILE823 4.1 20.9 1.0
CA B:ILE823 4.2 20.9 1.0
CB B:ILE823 4.2 35.4 1.0
CG B:MET785 4.2 25.0 1.0
O17 B:PIL1003 4.3 57.0 0.8
C23 B:PIL1003 4.5 58.6 0.8
O B:HOH1208 4.5 35.5 1.0
CA B:ASP822 4.7 19.8 1.0
OD1 B:ASP822 4.7 20.1 1.0
C13 B:PIL1003 4.8 55.0 0.8
C14 B:PIL1003 4.9 53.7 0.8
CE B:MET785 4.9 32.7 1.0

Reference:

N.Bland, M.S.Choy, M.Pollastri, R.Campbell, W.Peti, R.Page. TBRPDEB1-Inhibitor Complex To Be Published.
Page generated: Sat Dec 12 11:03:09 2020

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