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Chlorine in PDB 4i0s: Crystal Structure of Spleen Tyrosine Kinase Complexed with 2-(6- Chloro-1-Methyl-1H-Indazol-3-Yl)-5H-Pyrrolo[2,3-B]Pyrazine-7- Carboxylic Acid Isopropylamide

Enzymatic activity of Crystal Structure of Spleen Tyrosine Kinase Complexed with 2-(6- Chloro-1-Methyl-1H-Indazol-3-Yl)-5H-Pyrrolo[2,3-B]Pyrazine-7- Carboxylic Acid Isopropylamide

All present enzymatic activity of Crystal Structure of Spleen Tyrosine Kinase Complexed with 2-(6- Chloro-1-Methyl-1H-Indazol-3-Yl)-5H-Pyrrolo[2,3-B]Pyrazine-7- Carboxylic Acid Isopropylamide:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of Spleen Tyrosine Kinase Complexed with 2-(6- Chloro-1-Methyl-1H-Indazol-3-Yl)-5H-Pyrrolo[2,3-B]Pyrazine-7- Carboxylic Acid Isopropylamide, PDB code: 4i0s was solved by A.Kuglstatter, M.Slade, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.11 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 39.797, 85.341, 90.212, 90.00, 90.00, 90.00
R / Rfree (%) 21.7 / 23.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Spleen Tyrosine Kinase Complexed with 2-(6- Chloro-1-Methyl-1H-Indazol-3-Yl)-5H-Pyrrolo[2,3-B]Pyrazine-7- Carboxylic Acid Isopropylamide (pdb code 4i0s). 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 Spleen Tyrosine Kinase Complexed with 2-(6- Chloro-1-Methyl-1H-Indazol-3-Yl)-5H-Pyrrolo[2,3-B]Pyrazine-7- Carboxylic Acid Isopropylamide, PDB code: 4i0s:

Chlorine binding site 1 out of 1 in 4i0s

Go back to Chlorine Binding Sites List in 4i0s
Chlorine binding site 1 out of 1 in the Crystal Structure of Spleen Tyrosine Kinase Complexed with 2-(6- Chloro-1-Methyl-1H-Indazol-3-Yl)-5H-Pyrrolo[2,3-B]Pyrazine-7- Carboxylic Acid Isopropylamide


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 Spleen Tyrosine Kinase Complexed with 2-(6- Chloro-1-Methyl-1H-Indazol-3-Yl)-5H-Pyrrolo[2,3-B]Pyrazine-7- Carboxylic Acid Isopropylamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl701

b:42.8
occ:1.00
 CL2 A:1B5701 0.0 42.8 1.0
C20 A:1B5701 1.7 37.1 1.0
C19 A:1B5701 2.7 35.6 1.0
C21 A:1B5701 2.7 36.4 1.0
O A:LEU377 3.4 52.6 1.0
CE A:LYS458 3.5 35.4 1.0
CD A:LYS458 3.9 32.7 1.0
C17 A:1B5701 4.0 32.9 1.0
C22 A:1B5701 4.0 34.5 1.0
CA A:GLY378 4.0 51.7 1.0
C A:LEU377 4.3 52.6 1.0
NZ A:LYS458 4.4 39.0 1.0
CG A:PRO455 4.4 23.1 1.0
C18 A:1B5701 4.5 32.5 1.0
N A:GLY378 4.6 52.2 1.0
CD A:PRO455 4.8 23.0 1.0
O A:HOH849 4.9 33.8 1.0
O A:HOH835 4.9 31.3 1.0

Reference:

F.Padilla, N.Bhagirath, S.Chen, E.Chiao, D.M.Goldstein, J.C.Hermann, J.Hsu, J.J.Kennedy-Smith, A.Kuglstatter, C.Liao, W.Liu, L.E.Lowrie, K.C.Luk, S.M.Lynch, J.Menke, L.Niu, T.D.Owens, C.O-Yang, A.Railkar, R.C.Schoenfeld, M.Slade, S.Steiner, Y.C.Tan, A.G.Villasenor, C.Wang, J.Wanner, W.Xie, D.Xu, X.Zhang, M.Zhou, M.C.Lucas. Pyrrolopyrazines As Selective Spleen Tyrosine Kinase Inhibitors. J.Med.Chem. V. 56 1677 2013.
ISSN: ISSN 0022-2623
PubMed: 23350847
DOI: 10.1021/JM301720P
Page generated: Sun Jul 21 16:17:53 2024

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