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Chlorine in PDB 4op1: Gkrp Bound to AMG0556 and Sorbitol-6-Phosphate

Protein crystallography data

The structure of Gkrp Bound to AMG0556 and Sorbitol-6-Phosphate, PDB code: 4op1 was solved by S.R.Jordan, S.Chmait, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.39
Space group P 65
Cell size a, b, c (Å), α, β, γ (°) 149.180, 149.180, 132.105, 90.00, 90.00, 120.00
R / Rfree (%) 20.8 / 26.8

Other elements in 4op1:

The structure of Gkrp Bound to AMG0556 and Sorbitol-6-Phosphate also contains other interesting chemical elements:

Fluorine (F) 6 atoms
Iodine (I) 28 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Gkrp Bound to AMG0556 and Sorbitol-6-Phosphate (pdb code 4op1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Gkrp Bound to AMG0556 and Sorbitol-6-Phosphate, PDB code: 4op1:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4op1

Go back to Chlorine Binding Sites List in 4op1
Chlorine binding site 1 out of 2 in the Gkrp Bound to AMG0556 and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Gkrp Bound to AMG0556 and Sorbitol-6-Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl701

b:65.8
occ:1.00
CL1 A:2UW701 0.0 65.8 1.0
C9 A:2UW701 1.8 43.6 1.0
C8 A:2UW701 2.7 39.9 1.0
S1 A:2UW701 2.8 33.6 1.0
C5 A:2UW701 2.8 40.7 1.0
C3 A:2UW701 3.2 37.3 1.0
OH A:TYR24 4.0 37.6 1.0
CG2 A:VAL28 4.0 40.6 1.0
C7 A:2UW701 4.0 42.3 1.0
N1 A:2UW701 4.0 39.8 1.0
CB A:ALA521 4.2 29.8 1.0
CG1 A:VAL28 4.3 39.0 1.0
CD A:PRO29 4.3 33.3 1.0
O A:HOH816 4.4 35.1 1.0
CB A:VAL28 4.4 39.1 1.0
CA A:VAL28 4.5 34.7 1.0
C1 A:2UW701 4.5 35.3 1.0
C4 A:2UW701 4.5 35.7 1.0
C6 A:2UW701 4.5 41.8 1.0
CZ A:TYR24 4.6 40.7 1.0
CE1 A:TYR24 5.0 41.2 1.0

Chlorine binding site 2 out of 2 in 4op1

Go back to Chlorine Binding Sites List in 4op1
Chlorine binding site 2 out of 2 in the Gkrp Bound to AMG0556 and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Gkrp Bound to AMG0556 and Sorbitol-6-Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl701

b:74.4
occ:1.00
CL1 B:2UW701 0.0 74.4 1.0
C9 B:2UW701 1.7 45.6 1.0
C8 B:2UW701 2.6 40.0 1.0
C5 B:2UW701 2.8 41.2 1.0
S1 B:2UW701 3.0 29.7 1.0
C3 B:2UW701 3.2 36.4 1.0
CG2 B:VAL28 3.8 30.6 1.0
OH B:TYR24 3.8 36.5 1.0
C7 B:2UW701 3.9 36.6 1.0
N1 B:2UW701 4.0 38.8 1.0
CG1 B:VAL28 4.1 32.4 1.0
CB B:ALA521 4.3 29.6 1.0
CD B:PRO29 4.3 31.1 1.0
CB B:VAL28 4.3 32.1 1.0
CA B:VAL28 4.4 31.0 1.0
C6 B:2UW701 4.4 35.8 1.0
CZ B:TYR24 4.5 38.8 1.0
O B:HOH818 4.5 30.6 1.0
O B:HOH882 4.5 36.5 1.0
C4 B:2UW701 4.5 35.2 1.0
C1 B:2UW701 4.6 30.2 1.0
CE1 B:TYR24 4.7 37.8 1.0
CB B:GLU32 5.0 29.7 1.0

Reference:

N.Tamayo, M.H.Norman, M.D.Bartberger, Y.Bo, J.Chen, R.Cupples, C.Fotsch, C.Hale, F-T Hong, S.R.Jordan, L.Liu, D.J.Lloyd, C.Moyer, N.Nishimura, G.Sivits, S.Tadesse, G.Van, K.C.Yang, D.J.St. Jean. Small Molecule Disruptors of the Glucokinase- Glucokinase Regulatory Protein Interaction:5. New Aryl Sulfones Series, Optimization Through Conformational Analysis J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
Page generated: Sat Dec 12 11:01:27 2020

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