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: Thu Aug 1 08:23:30 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy