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Chlorine in PDB 4hnf: Crystal Structure of CK1D in Complex with PF4800567

Enzymatic activity of Crystal Structure of CK1D in Complex with PF4800567

All present enzymatic activity of Crystal Structure of CK1D in Complex with PF4800567:
2.7.11.1; 2.7.11.26;

Protein crystallography data

The structure of Crystal Structure of CK1D in Complex with PF4800567, PDB code: 4hnf was solved by X.Huang, A.M.Long, H.Zhao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.07
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 171.217, 48.109, 80.467, 90.00, 110.67, 90.00
R / Rfree (%) 24.1 / 27.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of CK1D in Complex with PF4800567 (pdb code 4hnf). 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 CK1D in Complex with PF4800567, PDB code: 4hnf:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4hnf

Go back to Chlorine Binding Sites List in 4hnf
Chlorine binding site 1 out of 2 in the Crystal Structure of CK1D in Complex with PF4800567


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 CK1D in Complex with PF4800567 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:52.0
occ:1.00
CL1 A:16W301 0.0 52.0 1.0
C6 A:16W301 1.7 46.0 1.0
C1 A:16W301 2.6 43.5 1.0
C5 A:16W301 2.7 45.5 1.0
OE1 A:GLU52 2.8 67.3 1.0
CD A:GLU52 3.4 65.9 1.0
O A:HOH467 3.6 45.7 1.0
OE2 A:GLU52 3.7 66.3 1.0
NZ A:LYS38 3.7 53.1 1.0
CD A:LYS38 3.7 50.7 1.0
CE2 A:TYR56 3.8 47.7 1.0
CE A:MET80 3.8 54.9 1.0
C2 A:16W301 3.9 41.7 1.0
C4 A:16W301 4.1 43.2 1.0
CE A:LYS38 4.3 52.9 1.0
CD1 A:LEU49 4.3 62.2 1.0
CE A:MET82 4.4 41.9 1.0
CD2 A:TYR56 4.4 46.6 1.0
CB A:GLU52 4.4 61.8 1.0
C3 A:16W301 4.5 41.2 1.0
CG A:GLU52 4.6 64.0 1.0
O A:HOH478 4.7 53.0 1.0
CZ A:TYR56 4.8 46.4 1.0
OH A:TYR56 4.8 47.1 1.0
SD A:MET80 4.9 57.9 1.0

Chlorine binding site 2 out of 2 in 4hnf

Go back to Chlorine Binding Sites List in 4hnf
Chlorine binding site 2 out of 2 in the Crystal Structure of CK1D in Complex with PF4800567


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 CK1D in Complex with PF4800567 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:45.6
occ:1.00
CL1 B:16W301 0.0 45.6 1.0
C6 B:16W301 1.6 42.4 1.0
C1 B:16W301 2.6 41.7 1.0
C5 B:16W301 2.7 42.0 1.0
OE1 B:GLU52 3.3 52.3 1.0
OE2 B:GLU52 3.3 52.1 1.0
CD B:GLU52 3.4 51.4 1.0
CE B:MET80 3.5 47.0 1.0
CD B:LYS38 3.6 45.0 1.0
C2 B:16W301 3.9 40.1 1.0
CE2 B:TYR56 3.9 37.3 1.0
C4 B:16W301 4.0 41.2 1.0
O B:HOH431 4.0 35.0 1.0
SD B:MET80 4.1 47.6 1.0
CE B:LYS38 4.2 47.9 1.0
CD1 B:LEU49 4.4 52.2 1.0
CE B:MET82 4.4 34.4 1.0
C3 B:16W301 4.4 40.6 1.0
NZ B:LYS38 4.5 51.0 1.0
CG B:GLU52 4.5 48.3 1.0
OH B:TYR56 4.6 34.7 1.0
CZ B:TYR56 4.7 36.5 1.0
CB B:GLU52 4.7 45.5 1.0
CD2 B:TYR56 4.8 37.6 1.0
CG B:LYS38 4.9 41.9 1.0
CB B:LYS38 4.9 40.1 1.0

Reference:

A.M.Long, H.Zhao, X.Huang. Structural Basis For the Potent and Selective Inhibition of Casein Kinase 1 Epsilon. J.Med.Chem. V. 55 10307 2012.
ISSN: ISSN 0022-2623
PubMed: 23106386
DOI: 10.1021/JM301336N
Page generated: Fri Jul 11 16:25:54 2025

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