Chlorine in PDB 6l12: Crystal Structure of Ser/Thr Kinase PIM1 in Complex with 10-Debc Derivatives

Enzymatic activity of Crystal Structure of Ser/Thr Kinase PIM1 in Complex with 10-Debc Derivatives

All present enzymatic activity of Crystal Structure of Ser/Thr Kinase PIM1 in Complex with 10-Debc Derivatives:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Ser/Thr Kinase PIM1 in Complex with 10-Debc Derivatives, PDB code: 6l12 was solved by W.Zhang, Y.Xie, R.Cao, N.Huang, Y.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 85.42 / 1.87
Space group P 65
Cell size a, b, c (Å), α, β, γ (°) 98.639, 98.639, 80.612, 90.00, 90.00, 120.00
R / Rfree (%) 19.7 / 21

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Ser/Thr Kinase PIM1 in Complex with 10-Debc Derivatives (pdb code 6l12). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Ser/Thr Kinase PIM1 in Complex with 10-Debc Derivatives, PDB code: 6l12:

Chlorine binding site 1 out of 1 in 6l12

Go back to Chlorine Binding Sites List in 6l12
Chlorine binding site 1 out of 1 in the Crystal Structure of Ser/Thr Kinase PIM1 in Complex with 10-Debc Derivatives


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 Ser/Thr Kinase PIM1 in Complex with 10-Debc Derivatives within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:63.7
occ:1.00
CL1 A:E2R401 0.0 63.7 1.0
C13 A:E2R401 1.8 41.0 1.0
C12 A:E2R401 2.6 37.4 1.0
C14 A:E2R401 2.8 39.2 1.0
CD1 A:LEU44 3.5 40.2 1.0
CG A:ARG122 3.7 34.7 1.0
CD A:ARG122 3.8 37.4 1.0
CG1 A:VAL126 3.9 37.1 1.0
C15 A:E2R401 4.0 35.4 1.0
C11 A:E2R401 4.0 35.9 1.0
CD1 A:LEU174 4.5 32.9 1.0
C10 A:E2R401 4.5 36.6 1.0
CB A:ARG122 4.5 34.2 1.0
O A:HOH507 4.5 35.5 1.0
CG A:LEU44 4.8 39.5 1.0
O A:PRO123 4.8 35.8 1.0
CA A:ARG122 4.9 34.1 1.0
CG2 A:VAL126 4.9 36.0 1.0
CB A:VAL126 4.9 36.5 1.0
CD A:PRO123 4.9 39.2 1.0
CB A:ALA65 5.0 28.7 1.0

Reference:

G.Li, W.Zhang, Y.Xie, Y.Li, R.Cao, G.Zheng, N.Huang, Y.Zhou. Structure-Based Optimization of 10-Debc Derivatives As Potent and Selective Pim-1 Kinase Inhibitors. J.Chem.Inf.Model. 2020.
ISSN: ESSN 1549-960X
PubMed: 32407627
DOI: 10.1021/ACS.JCIM.0C00245
Page generated: Sat Dec 12 13:15:45 2020

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