Atomistry » Fluorine » PDB 5btf-5cgq » 5bwx
Atomistry »
  Fluorine »
    PDB 5btf-5cgq »
      5bwx »

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: Tue Jul 15 02:45:17 2025

Last articles

Mn in 6M7V
Mn in 6M7O
Mn in 6MCP
Mn in 6LRT
Mn in 6LUH
Mn in 6LUG
Mn in 6LL7
Mn in 6L9I
Mn in 6LNA
Mn in 6LRD
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy