Chlorine in PDB 1h1r: Structure of Human THR160-Phospho CDK2/Cyclin A Complexed with the Inhibitor NU6086

The structure of Structure of Human THR160-Phospho CDK2/Cyclin A Complexed with the Inhibitor NU6086, PDB code: 1h1r was solved by T.G.Davies, M.E.M.Noble, J.A.Endicott, L.N.Johnson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.110, 134.950, 148.330, 90.00, 90.00, 90.00
R / Rfree (%)	23.5 / 29.4

The binding sites of Chlorine atom in the Structure of Human THR160-Phospho CDK2/Cyclin A Complexed with the Inhibitor NU6086 (pdb code 1h1r). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Human THR160-Phospho CDK2/Cyclin A Complexed with the Inhibitor NU6086, PDB code: 1h1r:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of Human THR160-Phospho CDK2/Cyclin A Complexed with the Inhibitor NU6086


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 THR160-Phospho CDK2/Cyclin A Complexed with the Inhibitor NU6086 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1298 b:36.8 occ:0.50 CL1 A:6CP1298 0.0 36.8 0.5 C21 A:6CP1298 1.7 37.5 0.5 C19 A:6CP1298 1.8 40.1 0.5 C20 A:6CP1298 2.6 35.0 0.5 C18 A:6CP1298 2.7 40.0 0.5 C20 A:6CP1298 2.7 39.3 0.5 C22 A:6CP1298 2.8 37.1 0.5 O A:HIS84 3.4 36.6 1.0 C19 A:6CP1298 3.9 33.9 0.5 C17 A:6CP1298 4.0 38.4 0.5 C17 A:6CP1298 4.1 35.4 0.5 C21 A:6CP1298 4.1 39.4 0.5 O A:HOH2021 4.1 61.7 1.0 C A:HIS84 4.4 35.8 1.0 C18 A:6CP1298 4.5 34.4 0.5 C22 A:6CP1298 4.5 39.1 0.5 CZ A:PHE82 4.6 32.7 1.0 CG2 A:ILE10 4.6 48.0 1.0 OE2 A:GLU8 4.7 56.9 1.0 CA A:GLN85 5.0 32.1 1.0

Chlorine binding site 2 out of 4 in the Structure of Human THR160-Phospho CDK2/Cyclin A Complexed with the Inhibitor NU6086


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 THR160-Phospho CDK2/Cyclin A Complexed with the Inhibitor NU6086 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1298 b:29.7 occ:0.50 CL1 A:6CP1298 0.0 29.7 0.5 C19 A:6CP1298 1.7 33.9 0.5 C21 A:6CP1298 1.8 39.4 0.5 C20 A:6CP1298 2.6 39.3 0.5 C20 A:6CP1298 2.7 35.0 0.5 C18 A:6CP1298 2.8 34.4 0.5 C22 A:6CP1298 2.9 39.1 0.5 OD2 A:ASP86 3.2 45.5 1.0 CB A:ASP86 3.6 36.9 1.0 CG A:ASP86 3.6 41.0 1.0 N A:ASP86 3.8 30.8 1.0 CE A:LYS89 3.8 51.2 1.0 C19 A:6CP1298 3.9 40.1 0.5 C21 A:6CP1298 4.0 37.5 0.5 C17 A:6CP1298 4.1 38.4 0.5 NZ A:LYS89 4.1 53.4 1.0 C17 A:6CP1298 4.1 35.4 0.5 CA A:ASP86 4.2 31.5 1.0 CG2 A:ILE10 4.2 48.0 1.0 C A:GLN85 4.3 28.9 1.0 C18 A:6CP1298 4.5 40.0 0.5 CD A:LYS89 4.5 49.9 1.0 CD2 A:LEU134 4.5 26.4 1.0 C16 A:6CP1298 4.6 33.1 0.5 C16 A:6CP1298 4.6 33.1 0.5 C22 A:6CP1298 4.6 37.1 0.5 OD1 A:ASP86 4.6 43.0 1.0 CA A:GLN85 4.7 32.1 1.0 C10 A:6CP1298 4.8 35.7 0.5 C10 A:6CP1298 4.8 35.7 0.5

Chlorine binding site 3 out of 4 in the Structure of Human THR160-Phospho CDK2/Cyclin A Complexed with the Inhibitor NU6086


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 THR160-Phospho CDK2/Cyclin A Complexed with the Inhibitor NU6086 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1298 b:46.6 occ:0.50 CL1 C:6CP1298 0.0 46.6 0.5 C19 C:6CP1298 1.7 48.7 0.5 C19 C:6CP1298 1.7 48.7 0.5 C20 C:6CP1298 2.7 47.8 0.5 C20 C:6CP1298 2.7 47.8 0.5 C18 C:6CP1298 2.7 46.9 0.5 C18 C:6CP1298 2.7 46.9 0.5 OD2 C:ASP86 2.8 56.7 1.0 CG C:ASP86 3.5 55.5 1.0 CE C:LYS89 3.7 62.1 1.0 CB C:ASP86 3.7 51.2 1.0 N C:ASP86 3.9 47.5 1.0 C10 C:6CP1298 3.9 41.6 0.5 C10 C:6CP1298 3.9 41.6 0.5 C21 C:6CP1298 4.0 47.3 0.5 C21 C:6CP1298 4.0 47.3 0.5 C17 C:6CP1298 4.0 46.5 0.5 C17 C:6CP1298 4.0 46.5 0.5 CG2 C:ILE10 4.1 54.2 1.0 NZ C:LYS89 4.2 63.1 1.0 C12 C:6CP1298 4.4 40.4 0.5 C12 C:6CP1298 4.4 40.4 0.5 CA C:ASP86 4.4 49.0 1.0 OD1 C:ASP86 4.4 57.9 1.0 C22 C:6CP1298 4.5 46.3 0.5 C22 C:6CP1298 4.5 46.3 0.5 CD2 C:LEU134 4.5 49.7 1.0 CD C:LYS89 4.6 62.2 1.0 C11 C:6CP1298 4.6 41.4 0.5 C11 C:6CP1298 4.6 41.4 0.5 N1 C:6CP1298 4.7 41.1 0.5 N1 C:6CP1298 4.7 41.1 0.5 C C:GLN85 4.7 48.7 1.0 O C:GLN131 4.8 48.0 1.0 C16 C:6CP1298 4.8 36.4 0.5 C16 C:6CP1298 4.8 36.4 0.5 CA C:GLN85 4.9 50.9 1.0

Chlorine binding site 4 out of 4 in the Structure of Human THR160-Phospho CDK2/Cyclin A Complexed with the Inhibitor NU6086


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Human THR160-Phospho CDK2/Cyclin A Complexed with the Inhibitor NU6086 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1298 b:44.6 occ:0.50 CL1 C:6CP1298 0.0 44.6 0.5 C21 C:6CP1298 1.8 47.3 0.5 C21 C:6CP1298 1.8 47.3 0.5 C20 C:6CP1298 2.7 47.8 0.5 C20 C:6CP1298 2.7 47.8 0.5 C22 C:6CP1298 2.7 46.3 0.5 C22 C:6CP1298 2.7 46.3 0.5 O C:HIS84 3.2 52.5 1.0 C19 C:6CP1298 4.0 48.7 0.5 C19 C:6CP1298 4.0 48.7 0.5 C17 C:6CP1298 4.1 46.5 0.5 C17 C:6CP1298 4.1 46.5 0.5 C C:HIS84 4.3 51.9 1.0 CB C:GLN85 4.4 51.2 1.0 CA C:GLN85 4.5 50.9 1.0 C18 C:6CP1298 4.6 46.9 0.5 C18 C:6CP1298 4.6 46.9 0.5 CZ C:PHE82 4.7 44.4 1.0 NZ C:LYS89 4.9 63.1 1.0 N C:GLN85 4.9 50.8 1.0

T.G.Davies, J.Bentley, C.E.Arris, F.T.Boyle, N.J.Curtin, J.A.Endicott, A.E.Gibson, B.T.Golding, R.J.Griffin, I.R.Hardcastle, P.Jewsbury, L.N.Johnson, V.Mesguiche, D.R.Newell, M.E.Noble, J.A.Tucker, L.Wang, H.J.Whitfield. Structure-Based Design of A Potent Purine-Based Cyclin-Dependent Kinase Inhibitor. Nat. Struct. Biol. V. 9 745 2002.
ISSN: ISSN 1072-8368
PubMed: 12244298
DOI: 10.1038/NSB842