Chlorine in PDB 7a2a: Crystal Structure of Egfr-T790M/V948R in Complex with Spebrutinib and EAI001

Enzymatic activity of Crystal Structure of Egfr-T790M/V948R in Complex with Spebrutinib and EAI001

All present enzymatic activity of Crystal Structure of Egfr-T790M/V948R in Complex with Spebrutinib and EAI001:
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of Egfr-T790M/V948R in Complex with Spebrutinib and EAI001, PDB code: 7a2a was solved by J.Niggenaber, M.P.Mueller, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.84 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 75.180, 83.730, 92.340, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 21.7

Other elements in 7a2a:

The structure of Crystal Structure of Egfr-T790M/V948R in Complex with Spebrutinib and EAI001 also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Egfr-T790M/V948R in Complex with Spebrutinib and EAI001 (pdb code 7a2a). 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 Egfr-T790M/V948R in Complex with Spebrutinib and EAI001, PDB code: 7a2a:

Chlorine binding site 1 out of 1 in 7a2a

Go back to Chlorine Binding Sites List in 7a2a
Chlorine binding site 1 out of 1 in the Crystal Structure of Egfr-T790M/V948R in Complex with Spebrutinib and EAI001


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 Egfr-T790M/V948R in Complex with Spebrutinib and EAI001 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1105

b:85.4
occ:1.00
NH2 A:ARG803 2.9 57.6 1.0
O A:HOH1260 3.0 46.9 1.0
NH1 A:ARG803 3.3 48.6 1.0
CZ A:ARG803 3.6 54.2 1.0
CE A:LYS913 3.8 76.5 1.0
NZ A:LYS913 4.1 76.6 1.0
O A:HOH1236 4.2 46.1 1.0
CD2 A:LEU799 4.2 40.3 1.0
CG A:LYS913 4.3 64.1 1.0
CD A:LYS913 4.5 74.2 1.0
O A:HOH1216 4.8 45.4 1.0
NE A:ARG803 4.9 54.1 1.0
O A:HOH1222 5.0 58.5 1.0

Reference:

J.Niggenaber, L.Heyden, T.Grabe, M.P.Mueller, J.Lategahn, D.Rauh. Complex Crystal Structures of Egfr with Third-Generation Kinase Inhibitors and Simultaneously Bound Allosteric Ligands Acs Med.Chem.Lett. 2020.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.0C00472
Page generated: Sat Dec 12 14:49:14 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