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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

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