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Chlorine in PDB 6h1h: Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720)

Enzymatic activity of Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720)

All present enzymatic activity of Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720):
1.13.11.24;

Protein crystallography data

The structure of Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720), PDB code: 6h1h was solved by S.Ali, Y.V.Le Bihan, R.L.M.Van Montfort, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.00 / 1.54
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 42.300, 67.408, 107.681, 90.00, 90.00, 90.00
R / Rfree (%) 15.9 / 18.3

Other elements in 6h1h:

The structure of Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720) also contains other interesting chemical elements:

Fluorine (F) 4 atoms
Iron (Fe) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720) (pdb code 6h1h). 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 Human Pirin in Complex with Compound 7 (PLX4720), PDB code: 6h1h:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6h1h

Go back to Chlorine Binding Sites List in 6h1h
Chlorine binding site 1 out of 2 in the Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720)


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 Human Pirin in Complex with Compound 7 (PLX4720) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:16.1
occ:0.64
CL A:FJE302 0.0 16.1 0.6
CL A:FJE302 0.0 16.6 0.1
C14 A:FJE302 1.7 14.0 0.6
C14 A:FJE302 1.7 16.4 0.1
C15 A:FJE302 2.7 13.2 0.6
C15 A:FJE302 2.7 16.3 0.1
C13 A:FJE302 2.7 15.5 0.6
C13 A:FJE302 2.7 17.0 0.1
NE2 A:GLN115 3.4 15.4 1.0
CD2 A:PHE53 3.5 18.8 1.0
OE1 A:GLU103 3.6 17.8 1.0
CB A:GLU103 3.7 13.4 1.0
CD A:GLU103 3.7 18.3 1.0
CE A:MET73 3.8 20.9 1.0
CE2 A:PHE53 3.8 20.9 1.0
OE2 A:GLU103 3.9 16.0 1.0
C16 A:FJE302 4.0 14.6 0.6
N2 A:FJE302 4.0 15.5 0.6
C16 A:FJE302 4.0 16.8 0.1
N2 A:FJE302 4.0 17.1 0.1
CG A:PHE53 4.2 17.1 1.0
CG A:GLU103 4.2 15.6 1.0
CD A:GLN115 4.2 18.7 1.0
CZ A:PHE45 4.4 17.9 1.0
O A:HOH711 4.4 36.7 0.6
C12 A:FJE302 4.4 16.0 0.6
C12 A:FJE302 4.4 17.4 0.1
CE1 A:PHE45 4.5 19.3 1.0
OE1 A:GLN115 4.6 14.9 1.0
CE2 A:PHE45 4.6 19.2 1.0
CB A:PHE53 4.6 15.3 1.0
CZ A:PHE53 4.7 19.1 1.0
CD1 A:PHE45 4.9 18.3 1.0
O A:HOH421 4.9 29.7 1.0
OG A:SER65 4.9 18.6 1.0
CD2 A:PHE45 4.9 17.1 1.0
O A:GLU103 4.9 16.2 1.0
CD1 A:PHE53 5.0 20.0 1.0

Chlorine binding site 2 out of 2 in 6h1h

Go back to Chlorine Binding Sites List in 6h1h
Chlorine binding site 2 out of 2 in the Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720)


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 Human Pirin in Complex with Compound 7 (PLX4720) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:16.6
occ:0.15
CL A:FJE302 0.0 16.6 0.1
CL A:FJE302 0.0 16.1 0.6
C14 A:FJE302 1.7 14.0 0.6
C14 A:FJE302 1.7 16.4 0.1
C15 A:FJE302 2.7 13.2 0.6
C15 A:FJE302 2.7 16.3 0.1
C13 A:FJE302 2.7 15.5 0.6
C13 A:FJE302 2.7 17.0 0.1
NE2 A:GLN115 3.4 15.4 1.0
CD2 A:PHE53 3.5 18.8 1.0
OE1 A:GLU103 3.6 17.8 1.0
CD A:GLU103 3.7 18.3 1.0
CB A:GLU103 3.7 13.4 1.0
CE2 A:PHE53 3.8 20.9 1.0
CE A:MET73 3.8 20.9 1.0
OE2 A:GLU103 3.9 16.0 1.0
C16 A:FJE302 4.0 14.6 0.6
C16 A:FJE302 4.0 16.8 0.1
N2 A:FJE302 4.0 15.5 0.6
N2 A:FJE302 4.0 17.1 0.1
CG A:PHE53 4.2 17.1 1.0
CG A:GLU103 4.2 15.6 1.0
CD A:GLN115 4.2 18.7 1.0
CZ A:PHE45 4.4 17.9 1.0
C12 A:FJE302 4.4 16.0 0.6
C12 A:FJE302 4.4 17.4 0.1
O A:HOH711 4.4 36.7 0.6
CE1 A:PHE45 4.5 19.3 1.0
OE1 A:GLN115 4.6 14.9 1.0
CE2 A:PHE45 4.6 19.2 1.0
CB A:PHE53 4.6 15.3 1.0
CZ A:PHE53 4.7 19.1 1.0
CD1 A:PHE45 4.9 18.3 1.0
O A:HOH421 4.9 29.7 1.0
OG A:SER65 4.9 18.6 1.0
CD2 A:PHE45 4.9 17.1 1.0
O A:GLU103 4.9 16.2 1.0
CD1 A:PHE53 5.0 20.0 1.0

Reference:

J.Meyers, N.E.A.Chessum, S.Ali, N.Y.Mok, B.Wilding, A.E.Pasqua, M.Rowlands, M.J.Tucker, L.E.Evans, C.S.Rye, L.O'fee, Y.V.Le Bihan, R.Burke, M.Carter, P.Workman, J.Blagg, N.Brown, R.L.M.Van Montfort, K.Jones, M.D.Cheeseman. Privileged Structures and Polypharmacology Within and Between Protein Families. Acs Med Chem Lett V. 9 1199 2018.
ISSN: ISSN 1948-5875
PubMed: 30613326
DOI: 10.1021/ACSMEDCHEMLETT.8B00364
Page generated: Sat Dec 12 13:03:28 2020

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