Chlorine in PDB 8p81: Crystal Structure of Human CDK12/Cyclin K in Complex with Inhibitor Sr-4835

Enzymatic activity of Crystal Structure of Human CDK12/Cyclin K in Complex with Inhibitor Sr-4835

All present enzymatic activity of Crystal Structure of Human CDK12/Cyclin K in Complex with Inhibitor Sr-4835:
2.7.11.22; 2.7.11.23;

Protein crystallography data

The structure of Crystal Structure of Human CDK12/Cyclin K in Complex with Inhibitor Sr-4835, PDB code: 8p81 was solved by K.Anand, M.Schmitz, M.Geyer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 57.31 / 2.68
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 103.042, 137.906, 58.471, 90, 90, 90
R / Rfree (%) 20.7 / 25.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human CDK12/Cyclin K in Complex with Inhibitor Sr-4835 (pdb code 8p81). 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 CDK12/Cyclin K in Complex with Inhibitor Sr-4835, PDB code: 8p81:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 8p81

Go back to Chlorine Binding Sites List in 8p81
Chlorine binding site 1 out of 2 in the Crystal Structure of Human CDK12/Cyclin K in Complex with Inhibitor Sr-4835


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 CDK12/Cyclin K in Complex with Inhibitor Sr-4835 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1101

b:114.4
occ:1.00
CL1 A:RMF1101 0.0 114.4 1.0
C19 A:RMF1101 1.8 61.7 1.0
C18 A:RMF1101 2.8 60.8 1.0
C20 A:RMF1101 2.8 70.7 1.0
CL2 A:RMF1101 3.2 86.0 1.0
C21 A:RMF1101 4.1 71.6 1.0
C16 A:RMF1101 4.1 64.0 1.0
CG2 A:ILE733 4.2 64.4 1.0
O A:ILE732 4.3 59.5 1.0
CA A:ILE733 4.5 46.7 1.0
C17 A:RMF1101 4.6 66.7 1.0
CB A:ILE733 4.6 48.6 1.0

Chlorine binding site 2 out of 2 in 8p81

Go back to Chlorine Binding Sites List in 8p81
Chlorine binding site 2 out of 2 in the Crystal Structure of Human CDK12/Cyclin K in Complex with Inhibitor Sr-4835


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 CDK12/Cyclin K in Complex with Inhibitor Sr-4835 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1101

b:86.0
occ:1.00
CL2 A:RMF1101 0.0 86.0 1.0
C20 A:RMF1101 1.8 70.7 1.0
C19 A:RMF1101 2.8 61.7 1.0
C21 A:RMF1101 2.8 71.6 1.0
CL1 A:RMF1101 3.2 114.4 1.0
O A:ILE733 4.0 67.9 1.0
C18 A:RMF1101 4.1 60.8 1.0
C17 A:RMF1101 4.1 66.7 1.0
C A:ILE733 4.6 53.6 1.0
C16 A:RMF1101 4.6 64.0 1.0
CA A:ILE733 4.6 46.7 1.0

Reference:

K.Anand, M.Schmitz, M.Geyer. The Reversible Inhibitor Sr-4835 Binds CDK12/Cyclin K in A Non-Canonical G-Loop Conformation To Be Published.
Page generated: Tue Jul 30 11:27:12 2024

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