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Fluorine in PDB 5bwx: X-Ray Crystal Structure at 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor.

Enzymatic activity of X-Ray Crystal Structure at 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor.

All present enzymatic activity of X-Ray Crystal Structure at 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor.:
2.6.1.42;

Protein crystallography data

The structure of X-Ray Crystal Structure at 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor., PDB code: 5bwx was solved by D.O.Somers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 69.460, 106.680, 107.920, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 23.8

Other elements in 5bwx:

The structure of X-Ray Crystal Structure at 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor. also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the X-Ray Crystal Structure at 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor. (pdb code 5bwx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the X-Ray Crystal Structure at 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor., PDB code: 5bwx:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5bwx

Go back to Fluorine Binding Sites List in 5bwx
Fluorine binding site 1 out of 2 in the X-Ray Crystal Structure at 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Crystal Structure at 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:21.8
occ:1.00
F21 A:4W4402 0.0 21.8 1.0
C20 A:4W4402 1.3 18.7 1.0
C19 A:4W4402 2.3 20.1 1.0
C14 A:4W4402 2.3 19.5 1.0
C13 A:4W4402 2.7 19.3 1.0
N A:THR240 3.1 17.4 1.0
N12 A:4W4402 3.1 19.4 1.0
O A:HOH749 3.2 29.2 1.0
OE1 A:GLN224 3.3 20.2 1.0
O A:VAL238 3.3 16.6 0.6
O A:VAL238 3.3 17.5 0.4
CA A:GLY239 3.5 18.8 1.0
OG1 A:THR240 3.5 20.7 1.0
CG A:MET241 3.5 17.6 1.0
C15 A:4W4402 3.6 19.8 1.0
C17 A:4W4402 3.6 21.2 1.0
C11 A:4W4402 3.7 18.2 1.0
C A:GLY239 3.8 19.5 1.0
CD A:GLN224 3.8 21.6 1.0
SD A:MET241 3.8 18.8 1.0
N A:MET241 4.0 14.2 1.0
C16 A:4W4402 4.1 22.1 1.0
C A:VAL238 4.1 17.2 0.4
C A:VAL238 4.1 16.2 0.6
CA A:THR240 4.1 16.9 1.0
N A:GLY239 4.2 17.4 1.0
CB A:MET241 4.2 16.5 1.0
N10 A:4W4402 4.2 18.8 1.0
C A:THR240 4.3 16.9 1.0
CG A:GLN224 4.3 20.6 1.0
CB A:THR240 4.4 19.4 1.0
NE2 A:GLN224 4.5 23.7 1.0
C22 A:4W4402 4.5 17.8 1.0
CA A:MET241 4.8 14.2 1.0
CB A:GLN224 4.9 20.5 1.0
C23 A:4W4402 4.9 18.1 1.0
O A:GLY239 5.0 17.5 1.0

Fluorine binding site 2 out of 2 in 5bwx

Go back to Fluorine Binding Sites List in 5bwx
Fluorine binding site 2 out of 2 in the X-Ray Crystal Structure at 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Crystal Structure at 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:28.8
occ:1.00
F21 B:4W4402 0.0 28.8 1.0
C20 B:4W4402 1.4 27.5 1.0
C19 B:4W4402 2.3 29.8 1.0
C14 B:4W4402 2.4 26.6 1.0
C13 B:4W4402 2.8 26.6 1.0
N B:THR240 3.2 21.1 1.0
N12 B:4W4402 3.2 28.4 1.0
O B:HOH711 3.3 33.2 1.0
OE1 B:GLN224 3.3 27.2 1.0
O B:VAL238 3.3 22.8 0.5
O B:VAL238 3.4 23.1 0.5
CA B:GLY239 3.5 23.5 1.0
OG1 B:THR240 3.5 25.2 1.0
CG B:MET241 3.6 22.0 1.0
C17 B:4W4402 3.6 29.6 1.0
C15 B:4W4402 3.6 26.8 1.0
C11 B:4W4402 3.8 25.0 1.0
C B:GLY239 3.8 22.2 1.0
SD B:MET241 3.8 23.3 1.0
CD B:GLN224 3.8 28.2 1.0
N B:MET241 4.1 22.1 1.0
C B:VAL238 4.1 22.9 0.5
C B:VAL238 4.1 22.7 0.5
C16 B:4W4402 4.1 26.7 1.0
CA B:THR240 4.1 22.5 1.0
N B:GLY239 4.2 23.2 1.0
CB B:MET241 4.2 21.2 1.0
C B:THR240 4.3 22.2 1.0
N10 B:4W4402 4.4 26.6 1.0
NE2 B:GLN224 4.4 28.6 1.0
CB B:THR240 4.4 23.1 1.0
CG B:GLN224 4.5 27.8 1.0
C22 B:4W4402 4.6 26.0 1.0
CA B:MET241 4.8 20.6 1.0
C23 B:4W4402 4.9 23.9 1.0
CB B:GLN224 5.0 25.9 1.0

Reference:

S.M.Bertrand, N.Ancellin, B.Beaufils, R.P.Bingham, J.A.Borthwick, A.B.Boullay, E.Boursier, P.S.Carter, C.W.Chung, I.Churcher, N.Dodic, M.H.Fouchet, C.Fournier, P.L.Francis, L.A.Gummer, K.Herry, A.Hobbs, C.I.Hobbs, P.Homes, C.Jamieson, E.Nicodeme, S.D.Pickett, I.H.Reid, G.L.Simpson, L.A.Sloan, S.E.Smith, D.O.Somers, C.Spitzfaden, C.J.Suckling, K.Valko, Y.Washio, R.J.Young. The Discovery of in Vivo Active Mitochondrial Branched-Chain Aminotransferase (Bcatm) Inhibitors By Hybridizing Fragment and Hts Hits. J.Med.Chem. V. 58 7140 2015.
ISSN: ISSN 0022-2623
PubMed: 26090771
DOI: 10.1021/ACS.JMEDCHEM.5B00313
Page generated: Sun Dec 13 12:19:52 2020

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