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Chlorine in PDB 4ikt: Crystal Structure of Truncated (Delta 1-89) Human Methionine Aminopeptidase Type 1 in Complex with N1-(5-Chloro-6-Methyl-2- (Pyridin-2-Yl)Pyrimidin-4-Yl)-N2-(5-(Trifluoromethyl)Pyridin-2-Yl) Ethane-1,2-Diamine

Enzymatic activity of Crystal Structure of Truncated (Delta 1-89) Human Methionine Aminopeptidase Type 1 in Complex with N1-(5-Chloro-6-Methyl-2- (Pyridin-2-Yl)Pyrimidin-4-Yl)-N2-(5-(Trifluoromethyl)Pyridin-2-Yl) Ethane-1,2-Diamine

All present enzymatic activity of Crystal Structure of Truncated (Delta 1-89) Human Methionine Aminopeptidase Type 1 in Complex with N1-(5-Chloro-6-Methyl-2- (Pyridin-2-Yl)Pyrimidin-4-Yl)-N2-(5-(Trifluoromethyl)Pyridin-2-Yl) Ethane-1,2-Diamine:
3.4.11.18;

Protein crystallography data

The structure of Crystal Structure of Truncated (Delta 1-89) Human Methionine Aminopeptidase Type 1 in Complex with N1-(5-Chloro-6-Methyl-2- (Pyridin-2-Yl)Pyrimidin-4-Yl)-N2-(5-(Trifluoromethyl)Pyridin-2-Yl) Ethane-1,2-Diamine, PDB code: 4ikt was solved by A.Addlagatta, C.Kishor, T.Arya, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 31.16 / 1.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 47.185, 77.372, 47.690, 90.00, 91.73, 90.00
R / Rfree (%) 19.3 / 22

Other elements in 4ikt:

The structure of Crystal Structure of Truncated (Delta 1-89) Human Methionine Aminopeptidase Type 1 in Complex with N1-(5-Chloro-6-Methyl-2- (Pyridin-2-Yl)Pyrimidin-4-Yl)-N2-(5-(Trifluoromethyl)Pyridin-2-Yl) Ethane-1,2-Diamine also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Cobalt (Co) 3 atoms
Potassium (K) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Truncated (Delta 1-89) Human Methionine Aminopeptidase Type 1 in Complex with N1-(5-Chloro-6-Methyl-2- (Pyridin-2-Yl)Pyrimidin-4-Yl)-N2-(5-(Trifluoromethyl)Pyridin-2-Yl) Ethane-1,2-Diamine (pdb code 4ikt). 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 Truncated (Delta 1-89) Human Methionine Aminopeptidase Type 1 in Complex with N1-(5-Chloro-6-Methyl-2- (Pyridin-2-Yl)Pyrimidin-4-Yl)-N2-(5-(Trifluoromethyl)Pyridin-2-Yl) Ethane-1,2-Diamine, PDB code: 4ikt:

Chlorine binding site 1 out of 1 in 4ikt

Go back to Chlorine Binding Sites List in 4ikt
Chlorine binding site 1 out of 1 in the Crystal Structure of Truncated (Delta 1-89) Human Methionine Aminopeptidase Type 1 in Complex with N1-(5-Chloro-6-Methyl-2- (Pyridin-2-Yl)Pyrimidin-4-Yl)-N2-(5-(Trifluoromethyl)Pyridin-2-Yl) Ethane-1,2-Diamine


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 Truncated (Delta 1-89) Human Methionine Aminopeptidase Type 1 in Complex with N1-(5-Chloro-6-Methyl-2- (Pyridin-2-Yl)Pyrimidin-4-Yl)-N2-(5-(Trifluoromethyl)Pyridin-2-Yl) Ethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:30.3
occ:1.00
 CL A:TFV401 0.0 30.3 1.0
C8 A:TFV401 1.8 26.6 1.0
C9 A:TFV401 2.7 25.2 1.0
C7 A:TFV401 2.8 28.3 1.0
N4 A:TFV401 3.0 32.6 1.0
C12 A:TFV401 3.0 22.6 1.0
O A:HOH592 3.2 30.1 1.0
O A:HOH548 3.3 25.0 1.0
N6 A:TFV401 3.4 40.0 1.0
C14 A:TFV401 3.5 41.1 1.0
CD2 A:HIS310 3.7 21.1 1.0
CG A:HIS310 3.9 21.6 1.0
N2 A:TFV401 4.0 19.5 1.0
N3 A:TFV401 4.0 26.8 1.0
CB A:HIS310 4.2 22.7 1.0
NE2 A:HIS310 4.3 18.1 1.0
C10 A:TFV401 4.4 35.5 1.0
C6 A:TFV401 4.5 22.8 1.0
C13 A:TFV401 4.5 40.5 1.0
C15 A:TFV401 4.6 41.6 1.0
O A:HOH613 4.6 30.8 1.0
ND1 A:HIS310 4.7 19.1 1.0
O A:CYS301 4.7 19.7 1.0
CE1 A:HIS310 4.8 20.6 1.0
F2 A:TFV401 4.9 44.4 1.0
CB A:HIS303 4.9 19.0 1.0
CD2 A:HIS303 4.9 18.3 1.0
C11 A:TFV401 4.9 38.1 1.0
CG A:HIS303 5.0 18.3 1.0

Reference:

C.Kishor, T.Arya, R.Reddi, X.Chen, V.Saddanapu, A.K.Marapaka, R.Gumpena, D.Ma, J.O.Liu, A.Addlagatta. Identification, Biochemical and Structural Evaluation of Species-Specific Inhibitors Against Type I Methionine Aminopeptidases J.Med.Chem. V. 56 5295 2013.
ISSN: ISSN 0022-2623
PubMed: 23767698
DOI: 10.1021/JM400395P
Page generated: Sun Jul 21 16:49:29 2024

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