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Chlorine in PDB 7run: Crystal Structure of Phosphorylated Ret Tyrosine Kinase Domain Complexed with A Pyrrolo[2,3-D]Pyrimidine Inhibitor.

Enzymatic activity of Crystal Structure of Phosphorylated Ret Tyrosine Kinase Domain Complexed with A Pyrrolo[2,3-D]Pyrimidine Inhibitor.

All present enzymatic activity of Crystal Structure of Phosphorylated Ret Tyrosine Kinase Domain Complexed with A Pyrrolo[2,3-D]Pyrimidine Inhibitor.:
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of Phosphorylated Ret Tyrosine Kinase Domain Complexed with A Pyrrolo[2,3-D]Pyrimidine Inhibitor., PDB code: 7run was solved by C.C.Lee, G.Spraggon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.07 / 3.51
Space group P 63
Cell size a, b, c (Å), α, β, γ (°) 98.131, 98.131, 145.381, 90, 90, 120
R / Rfree (%) 22 / 24.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Phosphorylated Ret Tyrosine Kinase Domain Complexed with A Pyrrolo[2,3-D]Pyrimidine Inhibitor. (pdb code 7run). 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 Phosphorylated Ret Tyrosine Kinase Domain Complexed with A Pyrrolo[2,3-D]Pyrimidine Inhibitor., PDB code: 7run:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7run

Go back to Chlorine Binding Sites List in 7run
Chlorine binding site 1 out of 4 in the Crystal Structure of Phosphorylated Ret Tyrosine Kinase Domain Complexed with A Pyrrolo[2,3-D]Pyrimidine Inhibitor.


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 Phosphorylated Ret Tyrosine Kinase Domain Complexed with A Pyrrolo[2,3-D]Pyrimidine Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1101

b:36.0
occ:1.00
 OD1 A:ASP892 3.3 51.8 1.0
C6 A:7QU1102 3.5 42.7 1.0
OD2 A:ASP892 3.9 40.1 1.0
CG A:ASP892 4.1 46.2 1.0
C4 A:7QU1102 4.1 48.8 1.0
N1 A:7QU1102 4.1 47.8 1.0
C3 A:7QU1102 4.2 49.4 1.0
C9 A:7QU1102 4.2 38.8 1.0
CB A:PHE735 4.2 78.0 1.0
C21 A:7QU1102 4.3 41.7 1.0
C10 A:7QU1102 4.3 43.3 1.0
N6 A:7QU1102 4.4 43.1 1.0
CE A:LYS758 4.4 46.9 1.0
CG2 A:VAL738 4.5 37.3 1.0
C7 A:7QU1102 4.5 43.9 1.0
CD2 A:PHE735 4.7 68.8 1.0
C20 A:7QU1102 4.7 41.8 1.0
CG A:PHE735 4.8 67.9 1.0
CD A:LYS758 4.9 38.5 1.0

Chlorine binding site 2 out of 4 in 7run

Go back to Chlorine Binding Sites List in 7run
Chlorine binding site 2 out of 4 in the Crystal Structure of Phosphorylated Ret Tyrosine Kinase Domain Complexed with A Pyrrolo[2,3-D]Pyrimidine Inhibitor.


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 Phosphorylated Ret Tyrosine Kinase Domain Complexed with A Pyrrolo[2,3-D]Pyrimidine Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1102

b:62.1
occ:1.00
 CL A:7QU1102 0.0 62.1 1.0
C19 A:7QU1102 1.7 40.9 1.0
C18 A:7QU1102 2.7 36.8 1.0
C20 A:7QU1102 2.7 41.8 1.0
N6 A:7QU1102 3.0 43.1 1.0
OE2 A:GLU775 3.3 49.7 1.0
CD A:LYS758 3.7 38.5 1.0
CG2 A:VAL804 3.8 37.0 1.0
CD1 A:LEU779 3.8 48.8 1.0
C17 A:7QU1102 4.0 36.1 1.0
CD A:GLU775 4.0 56.5 1.0
C21 A:7QU1102 4.0 41.7 1.0
CB A:LYS758 4.2 36.9 1.0
CG A:GLU775 4.3 50.2 1.0
C16 A:7QU1102 4.5 39.2 1.0
CG1 A:VAL804 4.5 37.9 1.0
CB A:VAL804 4.6 37.3 1.0
CG A:LYS758 4.6 36.6 1.0
CE A:LYS758 4.8 46.9 1.0
OE1 A:GLU775 4.8 67.3 1.0
CD1 A:LEU802 4.9 37.9 1.0

Chlorine binding site 3 out of 4 in 7run

Go back to Chlorine Binding Sites List in 7run
Chlorine binding site 3 out of 4 in the Crystal Structure of Phosphorylated Ret Tyrosine Kinase Domain Complexed with A Pyrrolo[2,3-D]Pyrimidine Inhibitor.


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 Phosphorylated Ret Tyrosine Kinase Domain Complexed with A Pyrrolo[2,3-D]Pyrimidine Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1101

b:41.1
occ:1.00
 OD1 B:ASP892 3.2 57.8 1.0
C5 B:7QU1102 3.5 51.0 1.0
OD2 B:ASP892 3.8 43.9 1.0
C4 B:7QU1102 3.8 45.0 1.0
CG B:ASP892 3.9 51.7 1.0
C21 B:7QU1102 4.0 43.4 1.0
CB B:PHE735 4.1 90.1 1.0
C10 B:7QU1102 4.3 44.6 1.0
CE B:LYS758 4.4 52.4 1.0
N6 B:7QU1102 4.4 66.2 1.0
N1 B:7QU1102 4.5 51.9 1.0
CD2 B:PHE735 4.5 76.0 1.0
CG2 B:VAL738 4.5 40.5 1.0
C20 B:7QU1102 4.6 47.0 1.0
CG B:PHE735 4.6 77.2 1.0
N B:7QU1102 4.8 55.2 1.0
CD B:LYS758 4.9 48.1 1.0
C16 B:7QU1102 4.9 44.5 1.0

Chlorine binding site 4 out of 4 in 7run

Go back to Chlorine Binding Sites List in 7run
Chlorine binding site 4 out of 4 in the Crystal Structure of Phosphorylated Ret Tyrosine Kinase Domain Complexed with A Pyrrolo[2,3-D]Pyrimidine Inhibitor.


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 Phosphorylated Ret Tyrosine Kinase Domain Complexed with A Pyrrolo[2,3-D]Pyrimidine Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1102

b:79.4
occ:1.00
 CL B:7QU1102 0.0 79.4 1.0
C19 B:7QU1102 1.7 47.8 1.0
C18 B:7QU1102 2.7 41.0 1.0
C20 B:7QU1102 2.7 47.0 1.0
N6 B:7QU1102 3.0 66.2 1.0
OE2 B:GLU775 3.0 53.5 1.0
CD B:GLU775 3.6 70.1 1.0
CD1 B:LEU779 3.6 70.5 1.0
CD B:LYS758 3.7 48.1 1.0
CG B:GLU775 3.9 59.5 1.0
C17 B:7QU1102 3.9 41.1 1.0
C21 B:7QU1102 4.0 43.4 1.0
CG2 B:VAL804 4.2 42.2 1.0
CB B:LYS758 4.4 33.2 1.0
C16 B:7QU1102 4.5 44.5 1.0
OE1 B:GLU775 4.5 72.9 1.0
CG B:LYS758 4.6 37.7 1.0
CE B:LYS758 4.7 52.4 1.0
CD1 B:LEU802 4.7 39.3 1.0
CG B:LEU779 4.9 49.4 1.0
CG1 B:VAL804 4.9 39.9 1.0
CB B:VAL804 5.0 39.7 1.0
NZ B:LYS758 5.0 52.6 1.0
OG B:SER891 5.0 50.3 1.0

Reference:

C.J.N.Mathison, Y.Yang, J.Nelson, Z.Huang, J.Jiang, D.Chianelli, P.V.Rucker, J.Roland, Y.F.Xie, R.Epple, B.Bursulaya, C.Lee, M.Y.Gao, J.Shaffer, S.Briones, Y.Sarkisova, A.Galkin, L.Li, N.Li, C.Li, S.Hua, S.Kasibhatla, J.Kinyamu-Akunda, R.Kikkawa, V.Molteni, J.E.Tellew. Antitarget Selectivity and Tolerability of Novel Pyrrolo[2,3- D ]Pyrimidine Ret Inhibitors. Acs Med.Chem.Lett. V. 12 1912 2021.
ISSN: ISSN 1948-5875
PubMed: 34917254
DOI: 10.1021/ACSMEDCHEMLETT.1C00450
Page generated: Sun Jul 13 06:49:28 2025

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