Chlorine in PDB 5xs2: CDK8-Cycc in Complex with Compound 17:3-Chloro-4-(4-Pyridyl)-1H- Pyrrole-2-Carboxamide

Enzymatic activity of CDK8-Cycc in Complex with Compound 17:3-Chloro-4-(4-Pyridyl)-1H- Pyrrole-2-Carboxamide

All present enzymatic activity of CDK8-Cycc in Complex with Compound 17:3-Chloro-4-(4-Pyridyl)-1H- Pyrrole-2-Carboxamide:
2.7.11.22; 2.7.11.23;

Protein crystallography data

The structure of CDK8-Cycc in Complex with Compound 17:3-Chloro-4-(4-Pyridyl)-1H- Pyrrole-2-Carboxamide, PDB code: 5xs2 was solved by Z.Zhou, Z.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.21 / 2.04
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 69.802, 76.173, 166.419, 90.00, 90.00, 90.00
R / Rfree (%) 19.6 / 22.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the CDK8-Cycc in Complex with Compound 17:3-Chloro-4-(4-Pyridyl)-1H- Pyrrole-2-Carboxamide (pdb code 5xs2). 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 CDK8-Cycc in Complex with Compound 17:3-Chloro-4-(4-Pyridyl)-1H- Pyrrole-2-Carboxamide, PDB code: 5xs2:

Chlorine binding site 1 out of 1 in 5xs2

Go back to Chlorine Binding Sites List in 5xs2
Chlorine binding site 1 out of 1 in the CDK8-Cycc in Complex with Compound 17:3-Chloro-4-(4-Pyridyl)-1H- Pyrrole-2-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of CDK8-Cycc in Complex with Compound 17:3-Chloro-4-(4-Pyridyl)-1H- Pyrrole-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:24.0
occ:1.00
CL06 A:8D6402 0.0 24.0 1.0
C05 A:8D6402 1.7 22.1 1.0
C04 A:8D6402 2.8 21.1 1.0
C07 A:8D6402 2.8 20.3 1.0
O03 A:8D6402 3.0 21.1 1.0
C02 A:8D6402 3.3 22.2 1.0
C11 A:8D6402 3.3 19.6 1.0
CE2 A:PHE97 3.4 16.8 1.0
C10 A:8D6402 3.4 20.1 1.0
O A:HOH588 3.5 21.8 1.0
CD2 A:PHE97 3.6 16.5 1.0
N09 A:8D6402 3.9 21.4 1.0
C08 A:8D6402 3.9 20.5 1.0
CD A:LYS52 3.9 21.6 1.0
CD1 A:ILE79 4.0 17.9 1.0
CZ A:PHE97 4.2 16.1 1.0
CB A:LYS52 4.3 19.7 1.0
CG2 A:VAL35 4.3 23.1 1.0
CG A:LYS52 4.5 21.3 1.0
C12 A:8D6402 4.6 20.4 1.0
CG A:PHE97 4.6 17.2 1.0
N01 A:8D6402 4.7 23.9 1.0
C15 A:8D6402 4.8 19.8 1.0
NZ A:LYS52 4.9 21.9 1.0
CB A:ALA172 4.9 16.9 1.0
CE A:LYS52 5.0 23.8 1.0

Reference:

X.Han, M.Jiang, C.Zhou, Z.Zhou, Z.Xu, L.Wang, A.V.Mayweg, R.Niu, T.G.Jin, S.Yang. Discovery of Potent and Selective CDK8 Inhibitors Through Fbdd Approach Bioorg. Med. Chem. Lett. V. 27 4488 2017.
ISSN: ESSN 1464-3405
PubMed: 28802632
DOI: 10.1016/J.BMCL.2017.07.080
Page generated: Sat Dec 12 12:39:34 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy