Chlorine in PDB 8fh4: Crystal Structure of HPK1 Kinase Domain T165E,S171E Phosphomimetic Mutant in Complex with 3-[6-Chloro-4-(9-Methyl-1-Oxa-4,9- Diazaspiro[5.5]Undec-4-Yl)-7H-Pyrrolo[2,3-D]Pyrimidin-5- Yl]Benzonitrile
Enzymatic activity of Crystal Structure of HPK1 Kinase Domain T165E,S171E Phosphomimetic Mutant in Complex with 3-[6-Chloro-4-(9-Methyl-1-Oxa-4,9- Diazaspiro[5.5]Undec-4-Yl)-7H-Pyrrolo[2,3-D]Pyrimidin-5- Yl]Benzonitrile
All present enzymatic activity of Crystal Structure of HPK1 Kinase Domain T165E,S171E Phosphomimetic Mutant in Complex with 3-[6-Chloro-4-(9-Methyl-1-Oxa-4,9- Diazaspiro[5.5]Undec-4-Yl)-7H-Pyrrolo[2,3-D]Pyrimidin-5- Yl]Benzonitrile:
2.7.11.1;
2.7.11.1;
Protein crystallography data
The structure of Crystal Structure of HPK1 Kinase Domain T165E,S171E Phosphomimetic Mutant in Complex with 3-[6-Chloro-4-(9-Methyl-1-Oxa-4,9- Diazaspiro[5.5]Undec-4-Yl)-7H-Pyrrolo[2,3-D]Pyrimidin-5- Yl]Benzonitrile, PDB code: 8fh4
was solved by
M.Mctigue,
E.Johnson,
C.Cronin,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 69.56 / 1.83 |
| Space group | P 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 57.756, 70.505, 86.042, 97.66, 108.73, 92.66 |
| R / Rfree (%) | 18.7 / 21.5 |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of HPK1 Kinase Domain T165E,S171E Phosphomimetic Mutant in Complex with 3-[6-Chloro-4-(9-Methyl-1-Oxa-4,9- Diazaspiro[5.5]Undec-4-Yl)-7H-Pyrrolo[2,3-D]Pyrimidin-5- Yl]Benzonitrile
(pdb code 8fh4). 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 HPK1 Kinase Domain T165E,S171E Phosphomimetic Mutant in Complex with 3-[6-Chloro-4-(9-Methyl-1-Oxa-4,9- Diazaspiro[5.5]Undec-4-Yl)-7H-Pyrrolo[2,3-D]Pyrimidin-5- Yl]Benzonitrile, PDB code: 8fh4:
Jump to Chlorine binding site number: 1; 2; 3; 4;
In total 4 binding sites of Chlorine where determined in the Crystal Structure of HPK1 Kinase Domain T165E,S171E Phosphomimetic Mutant in Complex with 3-[6-Chloro-4-(9-Methyl-1-Oxa-4,9- Diazaspiro[5.5]Undec-4-Yl)-7H-Pyrrolo[2,3-D]Pyrimidin-5- Yl]Benzonitrile, PDB code: 8fh4:
Jump to Chlorine binding site number: 1; 2; 3; 4;
Chlorine binding site 1 out of 4 in 8fh4
Go back to
Chlorine Binding Sites List in 8fh4
Chlorine binding site 1 out
of 4 in the Crystal Structure of HPK1 Kinase Domain T165E,S171E Phosphomimetic Mutant in Complex with 3-[6-Chloro-4-(9-Methyl-1-Oxa-4,9- Diazaspiro[5.5]Undec-4-Yl)-7H-Pyrrolo[2,3-D]Pyrimidin-5- Yl]Benzonitrile
Mono view
Stereo pair view
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 HPK1 Kinase Domain T165E,S171E Phosphomimetic Mutant in Complex with 3-[6-Chloro-4-(9-Methyl-1-Oxa-4,9- Diazaspiro[5.5]Undec-4-Yl)-7H-Pyrrolo[2,3-D]Pyrimidin-5- Yl]Benzonitrile within 5.0Å range:
|
Chlorine binding site 2 out of 4 in 8fh4
Go back to
Chlorine Binding Sites List in 8fh4
Chlorine binding site 2 out
of 4 in the Crystal Structure of HPK1 Kinase Domain T165E,S171E Phosphomimetic Mutant in Complex with 3-[6-Chloro-4-(9-Methyl-1-Oxa-4,9- Diazaspiro[5.5]Undec-4-Yl)-7H-Pyrrolo[2,3-D]Pyrimidin-5- Yl]Benzonitrile
Mono view
Stereo pair view
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 HPK1 Kinase Domain T165E,S171E Phosphomimetic Mutant in Complex with 3-[6-Chloro-4-(9-Methyl-1-Oxa-4,9- Diazaspiro[5.5]Undec-4-Yl)-7H-Pyrrolo[2,3-D]Pyrimidin-5- Yl]Benzonitrile within 5.0Å range:
|
Chlorine binding site 3 out of 4 in 8fh4
Go back to
Chlorine Binding Sites List in 8fh4
Chlorine binding site 3 out
of 4 in the Crystal Structure of HPK1 Kinase Domain T165E,S171E Phosphomimetic Mutant in Complex with 3-[6-Chloro-4-(9-Methyl-1-Oxa-4,9- Diazaspiro[5.5]Undec-4-Yl)-7H-Pyrrolo[2,3-D]Pyrimidin-5- Yl]Benzonitrile
Mono view
Stereo pair view
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 HPK1 Kinase Domain T165E,S171E Phosphomimetic Mutant in Complex with 3-[6-Chloro-4-(9-Methyl-1-Oxa-4,9- Diazaspiro[5.5]Undec-4-Yl)-7H-Pyrrolo[2,3-D]Pyrimidin-5- Yl]Benzonitrile within 5.0Å range:
|
Chlorine binding site 4 out of 4 in 8fh4
Go back to
Chlorine Binding Sites List in 8fh4
Chlorine binding site 4 out
of 4 in the Crystal Structure of HPK1 Kinase Domain T165E,S171E Phosphomimetic Mutant in Complex with 3-[6-Chloro-4-(9-Methyl-1-Oxa-4,9- Diazaspiro[5.5]Undec-4-Yl)-7H-Pyrrolo[2,3-D]Pyrimidin-5- Yl]Benzonitrile
Mono view
Stereo pair view
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 HPK1 Kinase Domain T165E,S171E Phosphomimetic Mutant in Complex with 3-[6-Chloro-4-(9-Methyl-1-Oxa-4,9- Diazaspiro[5.5]Undec-4-Yl)-7H-Pyrrolo[2,3-D]Pyrimidin-5- Yl]Benzonitrile within 5.0Å range:
|
Reference:
R.A.Gallego,
L.Bernier,
H.Chen,
S.Cho-Schultz,
L.Chung,
M.Collins,
M.Del Bel,
J.Elleraas,
C.Costa Jones,
C.N.Cronin,
M.Edwards,
X.Fang,
T.Fisher,
M.He,
J.Hoffman,
R.Huo,
M.Jalaie,
E.Johnson,
T.W.Johnson,
R.S.Kania,
M.Kraus,
J.Lafontaine,
P.Le,
T.Liu,
M.Maestre,
J.Matthews,
M.Mctigue,
N.Miller,
Q.Mu,
X.Qin,
S.Ren,
P.Richardson,
A.Rohner,
N.Sach,
L.Shao,
G.Smith,
R.Su,
B.Sun,
S.Timofeevski,
P.Tran,
S.Wang,
W.Wang,
R.Zhou,
J.Zhu,
S.K.Nair.
Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 36940470
DOI: 10.1021/ACS.JMEDCHEM.2C02038
Page generated: Tue Jul 30 09:29:27 2024
ISSN: ISSN 0022-2623
PubMed: 36940470
DOI: 10.1021/ACS.JMEDCHEM.2C02038
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