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Chlorine in PDB 2cmw: Structure of Human Casein Kinase 1 Gamma-1 in Complex with 2-(2- Hydroxyethylamino)-6-(3-Chloroanilino)-9-Isopropylpurine

Enzymatic activity of Structure of Human Casein Kinase 1 Gamma-1 in Complex with 2-(2- Hydroxyethylamino)-6-(3-Chloroanilino)-9-Isopropylpurine

All present enzymatic activity of Structure of Human Casein Kinase 1 Gamma-1 in Complex with 2-(2- Hydroxyethylamino)-6-(3-Chloroanilino)-9-Isopropylpurine:
2.7.11.1;

Protein crystallography data

The structure of Structure of Human Casein Kinase 1 Gamma-1 in Complex with 2-(2- Hydroxyethylamino)-6-(3-Chloroanilino)-9-Isopropylpurine, PDB code: 2cmw was solved by G.Bunkoczi, P.Rellos, S.Das, P.Savitsky, F.Niesen, F.Sobott, O.Fedorov, A.C.W.Pike, F.Von Delft, M.Sundstrom, C.Arrowsmith, A.Edwards, J.Weigelt, S.Knapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.75
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.219, 57.166, 129.229, 90.00, 90.00, 90.00
R / Rfree (%) 16.5 / 20.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Human Casein Kinase 1 Gamma-1 in Complex with 2-(2- Hydroxyethylamino)-6-(3-Chloroanilino)-9-Isopropylpurine (pdb code 2cmw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of Human Casein Kinase 1 Gamma-1 in Complex with 2-(2- Hydroxyethylamino)-6-(3-Chloroanilino)-9-Isopropylpurine, PDB code: 2cmw:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 2cmw

Go back to Chlorine Binding Sites List in 2cmw
Chlorine binding site 1 out of 3 in the Structure of Human Casein Kinase 1 Gamma-1 in Complex with 2-(2- Hydroxyethylamino)-6-(3-Chloroanilino)-9-Isopropylpurine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human Casein Kinase 1 Gamma-1 in Complex with 2-(2- Hydroxyethylamino)-6-(3-Chloroanilino)-9-Isopropylpurine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1340

b:21.3
occ:1.00
 CL A:OLP1340 0.0 21.3 1.0
CAQ A:OLP1340 1.7 17.6 1.0
CAH A:OLP1340 2.7 19.2 1.0
CAF A:OLP1340 2.7 18.1 1.0
O A:PRO334 3.2 29.6 1.0
C A:PRO334 3.4 32.2 1.0
N A:PRO336 3.6 31.9 1.0
CB A:PRO334 3.7 29.1 1.0
C A:THR335 3.7 35.3 1.0
N A:THR335 3.7 29.3 1.0
CD A:PRO336 3.8 30.0 1.0
CA A:THR335 3.8 33.5 1.0
N A:PRO123 3.9 28.0 1.0
CD A:PRO123 4.0 30.4 1.0
CAR A:OLP1340 4.0 15.8 1.0
CAE A:OLP1340 4.0 22.7 1.0
C A:GLY122 4.2 26.9 1.0
CB A:PRO123 4.2 29.7 1.0
CA A:PRO123 4.2 28.6 1.0
CA A:PRO334 4.2 25.8 1.0
O A:HOH2121 4.3 35.7 1.0
CA A:PRO336 4.3 30.3 1.0
O A:THR335 4.4 39.3 1.0
CAG A:OLP1340 4.5 19.1 1.0
CA A:GLY122 4.5 26.4 1.0
CB A:PRO336 4.5 30.2 1.0
O A:HOH2276 4.5 22.2 1.0
CG A:PRO336 4.6 30.6 1.0
CG A:PRO123 4.6 28.5 1.0
O A:GLY122 4.7 26.9 1.0
O A:HOH2113 4.9 17.3 1.0
CG A:PRO334 5.0 35.6 1.0

Chlorine binding site 2 out of 3 in 2cmw

Go back to Chlorine Binding Sites List in 2cmw
Chlorine binding site 2 out of 3 in the Structure of Human Casein Kinase 1 Gamma-1 in Complex with 2-(2- Hydroxyethylamino)-6-(3-Chloroanilino)-9-Isopropylpurine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human Casein Kinase 1 Gamma-1 in Complex with 2-(2- Hydroxyethylamino)-6-(3-Chloroanilino)-9-Isopropylpurine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1341

b:26.6
occ:1.00
 CL A:OLP1341 0.0 26.6 1.0
CAQ A:OLP1341 1.7 21.6 1.0
CAH A:OLP1341 2.7 20.4 1.0
CAF A:OLP1341 2.7 26.4 1.0
CE A:LYS62 3.6 44.5 1.0
CAR A:OLP1341 4.0 18.2 1.0
CAE A:OLP1341 4.0 24.0 1.0
C8 A:OLP1342 4.2 19.1 1.0
CG2 A:VAL46 4.2 30.9 1.0
NZ A:LYS62 4.3 36.4 1.0
CD2 A:LEU64 4.4 25.8 1.0
CB A:LYS62 4.4 30.5 1.0
CAG A:OLP1341 4.5 21.5 1.0
N7 A:OLP1342 4.6 20.1 1.0
CAB A:OLP1342 4.8 34.6 1.0
CD A:LYS62 4.8 41.0 1.0

Chlorine binding site 3 out of 3 in 2cmw

Go back to Chlorine Binding Sites List in 2cmw
Chlorine binding site 3 out of 3 in the Structure of Human Casein Kinase 1 Gamma-1 in Complex with 2-(2- Hydroxyethylamino)-6-(3-Chloroanilino)-9-Isopropylpurine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Human Casein Kinase 1 Gamma-1 in Complex with 2-(2- Hydroxyethylamino)-6-(3-Chloroanilino)-9-Isopropylpurine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1342

b:23.0
occ:1.00
 CL A:OLP1342 0.0 23.0 1.0
CAQ A:OLP1342 1.7 19.7 1.0
CAF A:OLP1342 2.7 22.0 1.0
CAH A:OLP1342 2.7 16.0 1.0
CG A:ASN63 3.3 29.9 1.0
ND2 A:ASN63 3.5 28.6 1.0
CB A:ASN63 3.5 26.8 1.0
OD1 A:ASN63 3.7 28.9 1.0
CB A:TYR105 3.8 32.1 1.0
CG A:TYR105 3.8 31.3 1.0
C8 A:OLP1341 3.8 20.1 1.0
CD2 A:TYR105 4.0 31.0 1.0
CA A:ASN63 4.0 25.6 1.0
CAE A:OLP1342 4.0 20.9 1.0
CAR A:OLP1342 4.0 18.4 1.0
CAB A:OLP1341 4.1 28.7 1.0
N7 A:OLP1341 4.2 18.7 1.0
N9 A:OLP1341 4.3 16.9 1.0
CG1 A:VAL70 4.3 27.2 1.0
CD1 A:TYR105 4.4 35.3 1.0
CG1 A:VAL117 4.5 29.8 1.0
CAG A:OLP1342 4.5 20.7 1.0
CE2 A:TYR105 4.7 31.0 1.0
CAW A:OLP1341 4.8 28.8 1.0
N A:ASN63 4.8 26.0 1.0
C5 A:OLP1341 4.8 19.3 1.0
C4 A:OLP1341 4.9 19.7 1.0
CG2 A:VAL70 4.9 30.4 1.0
O A:LYS62 5.0 26.9 1.0

Reference:

G.Bunkoczi, P.Rellos, S.Das, P.Savitsky, F.Niesen, F.Sobott, O.Fedorov, A.C.W.Pike, F.Von Delft, M.Sundstrom, C.Arrowsmith, A.Edwards, J.Weigelt, S.Knapp. Structure of Human Casein Kinase 1 Gamma-1 in Complex with 2-(2-Hydroxyethylamino)-6-(3-Chloroanilino) -9-Isopropylpurine (Casp Target) To Be Published.
Page generated: Sat Dec 12 09:02:33 2020

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