Atomistry » Chlorine » PDB 6tdg-6tly » 6tfw
Atomistry »
  Chlorine »
    PDB 6tdg-6tly »
      6tfw »

Chlorine in PDB 6tfw: Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18D

Enzymatic activity of Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18D

All present enzymatic activity of Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18D:
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18D, PDB code: 6tfw 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) 47.30 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 76.100, 81.200, 90.300, 90.00, 90.00, 90.00
R / Rfree (%) 22.3 / 24.5

Other elements in 6tfw:

The structure of Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18D also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18D (pdb code 6tfw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18D, PDB code: 6tfw:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6tfw

Go back to Chlorine Binding Sites List in 6tfw
Chlorine binding site 1 out of 4 in the Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18D


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 Covalent Pyrrolopyrimidine 18D within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1101

b:45.5
occ:1.00
 CL1 A:N7W1101 0.0 45.5 1.0
CAS A:N7W1101 1.7 47.4 1.0
CAR A:N7W1101 2.7 47.8 1.0
CAT A:N7W1101 2.7 45.1 1.0
OBM A:N7W1101 2.8 51.6 1.0
O A:LEU788 3.2 46.0 1.0
CB A:LYS745 3.5 50.0 1.0
CG A:MET790 3.7 52.0 1.0
N A:LYS745 3.7 41.0 1.0
O A:ALA743 3.9 48.0 1.0
C A:LEU788 3.9 45.5 1.0
CAQ A:N7W1101 4.0 47.3 1.0
CAO A:N7W1101 4.0 46.2 1.0
CB A:LEU788 4.0 38.9 1.0
CA A:LYS745 4.2 47.2 1.0
CAW A:N7W1101 4.3 56.3 1.0
CAU A:N7W1101 4.3 52.5 1.0
SD A:MET790 4.3 59.3 1.0
C A:ALA743 4.4 46.2 1.0
N A:MET790 4.5 40.9 1.0
C A:ILE744 4.5 41.9 1.0
CAP A:N7W1101 4.5 48.2 1.0
N A:ILE789 4.6 41.9 1.0
CA A:LEU788 4.6 41.5 1.0
CB A:ALA743 4.6 44.6 1.0
CB A:MET790 4.6 47.0 1.0
CA A:ILE744 4.7 38.7 1.0
N A:ILE744 4.7 40.4 1.0
CG A:LYS745 4.8 55.5 1.0
CAV A:N7W1101 4.8 54.2 1.0
CA A:ILE789 4.8 38.4 1.0
C A:ILE789 4.8 40.3 1.0
CD A:LYS745 4.9 58.6 1.0
CE A:LYS745 4.9 61.3 1.0
N1 A:N7W1101 5.0 49.2 1.0

Chlorine binding site 2 out of 4 in 6tfw

Go back to Chlorine Binding Sites List in 6tfw
Chlorine binding site 2 out of 4 in the Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18D


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 Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18D within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1105

b:90.2
occ:1.00
 MG A:MG1104 2.3 87.4 1.0
O A:HOH1221 3.5 61.0 1.0
CBL A:N7W1101 3.7 65.1 1.0
OD2 A:ASP855 3.8 61.9 1.0
O A:HOH1213 3.9 87.4 1.0
CBF A:N7W1101 3.9 58.5 1.0
NZ A:LYS745 3.9 61.7 1.0
OBN A:N7W1101 4.3 56.0 1.0
CBG A:N7W1101 4.3 62.5 1.0
NAG A:N7W1101 4.5 65.7 1.0
CBC A:N7W1101 4.6 52.4 1.0
CE A:LYS745 4.6 61.3 1.0
OBO A:N7W1101 4.8 58.9 1.0
CG A:ASP855 4.8 57.3 1.0
CBD A:N7W1101 4.8 49.7 1.0

Chlorine binding site 3 out of 4 in 6tfw

Go back to Chlorine Binding Sites List in 6tfw
Chlorine binding site 3 out of 4 in the Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18D


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18D within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1104

b:97.5
occ:1.00
 NAG B:N7W1105 2.9 73.7 1.0
OBO B:N7W1105 3.0 73.6 1.0
CBL B:N7W1105 3.4 73.0 1.0
CBK B:N7W1105 3.7 74.8 1.0
CBH B:N7W1105 3.8 67.9 1.0
OBN B:N7W1105 3.8 71.0 1.0
CBF B:N7W1105 3.9 71.1 1.0
CBG B:N7W1105 4.0 74.0 1.0
CB B:ARG841 4.2 39.0 1.0
CBI B:N7W1105 4.2 65.3 1.0
CD B:ARG841 4.2 47.3 1.0
CBJ B:N7W1105 4.2 56.7 1.0
MG B:MG1106 4.6 83.3 1.0
CG B:ARG841 4.6 40.3 1.0
O B:HOH1201 4.8 69.8 1.0
NAF B:N7W1105 4.9 66.2 1.0
CBC B:N7W1105 4.9 67.0 1.0

Chlorine binding site 4 out of 4 in 6tfw

Go back to Chlorine Binding Sites List in 6tfw
Chlorine binding site 4 out of 4 in the Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18D


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18D within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1105

b:51.1
occ:1.00
 CL1 B:N7W1105 0.0 51.1 1.0
CAS B:N7W1105 1.7 54.3 1.0
CAR B:N7W1105 2.7 54.9 1.0
CAT B:N7W1105 2.7 52.1 1.0
OBM B:N7W1105 2.9 58.2 1.0
O B:LEU788 3.4 57.5 1.0
CB B:LYS745 3.4 56.4 1.0
N B:LYS745 3.7 49.3 1.0
O B:ALA743 3.8 47.5 1.0
CB B:MET790 3.9 55.7 1.0
C B:LEU788 4.0 53.0 1.0
CAQ B:N7W1105 4.0 49.4 1.0
CAO B:N7W1105 4.0 50.4 1.0
CB B:LEU788 4.1 52.6 1.0
CA B:LYS745 4.2 51.5 1.0
C B:ALA743 4.3 48.3 1.0
CAU B:N7W1105 4.3 58.1 1.0
N B:MET790 4.3 48.2 1.0
CAW B:N7W1105 4.4 58.9 1.0
C B:ILE744 4.5 48.3 1.0
CAP B:N7W1105 4.5 49.0 1.0
CB B:ALA743 4.5 46.9 1.0
N B:ILE789 4.6 49.7 1.0
CG B:LYS745 4.6 58.2 1.0
C B:ILE789 4.6 49.6 1.0
CD B:LYS745 4.6 64.3 1.0
N B:ILE744 4.6 45.8 1.0
CA B:LEU788 4.7 51.2 1.0
CA B:ILE744 4.7 47.4 1.0
CA B:MET790 4.7 48.6 1.0
CA B:ILE789 4.8 50.3 1.0
SD B:MET790 4.8 62.2 1.0
CAV B:N7W1105 4.8 57.7 1.0
CE B:MET790 4.8 65.2 1.0
N1 B:N7W1105 4.9 47.4 1.0
CG B:MET790 5.0 59.6 1.0

Reference:

J.Lategahn, J.Hardick, T.Grabe, J.Niggenaber, K.Jeyakumar, M.Keul, H.L.Tumbrink, C.Becker, L.Hodson, T.Kirschner, P.Klovekorn, J.Ketzer, M.Baumann, S.Terheyden, A.Unger, J.Weisner, M.P.Muller, W.A.L.Van Otterlo, S.Bauer, D.Rauh. Targeting HER2-Insyvma with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach. J.Med.Chem. V. 63 11725 2020.
ISSN: ISSN 0022-2623
PubMed: 32931277
DOI: 10.1021/ACS.JMEDCHEM.0C00870
Page generated: Mon Jul 29 15:25:34 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy