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Bromine in PDB 5bwu: X-Ray Crystal Structure at 2.17A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Triazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor.

Enzymatic activity of X-Ray Crystal Structure at 2.17A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Triazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor.

All present enzymatic activity of X-Ray Crystal Structure at 2.17A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Triazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor.:
2.6.1.42;

Protein crystallography data

The structure of X-Ray Crystal Structure at 2.17A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Triazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor., PDB code: 5bwu 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 / 2.17
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 69.343, 106.221, 107.498, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 22.7

Bromine Binding Sites:

The binding sites of Bromine atom in the X-Ray Crystal Structure at 2.17A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Triazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor. (pdb code 5bwu). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the X-Ray Crystal Structure at 2.17A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Triazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor., PDB code: 5bwu:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 5bwu

Go back to Bromine Binding Sites List in 5bwu
Bromine binding site 1 out of 2 in the X-Ray Crystal Structure at 2.17A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Triazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of X-Ray Crystal Structure at 2.17A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Triazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br402

b:36.8
occ:1.00
 BR1 A:4VR402 0.0 36.8 1.0
C16 A:4VR402 1.9 33.9 1.0
C15 A:4VR402 2.9 32.4 1.0
C18 A:4VR402 2.9 33.1 1.0
CG2 A:VAL182 3.4 25.5 1.0
CG2 A:VAL320 3.6 18.9 1.0
CG2 A:VAL238 3.7 27.0 1.0
O A:CYS318 3.8 24.4 1.0
N A:GLY310 4.0 16.4 1.0
CA A:GLY310 4.1 16.8 1.0
C14 A:4VR402 4.2 33.0 1.0
C19 A:4VR402 4.2 35.6 1.0
CB A:VAL238 4.2 24.9 1.0
CB A:CYS318 4.3 29.5 1.0
SD A:MET241 4.4 24.7 1.0
CD2 A:LEU184 4.5 23.9 1.0
SG A:CYS318 4.5 36.1 1.0
C A:CYS318 4.6 24.8 1.0
C13 A:4VR402 4.7 36.2 1.0
CB A:VAL182 4.9 25.1 1.0
O A:PRO319 4.9 21.4 1.0
C A:PHE309 4.9 17.9 1.0
CG1 A:VAL238 4.9 29.5 1.0

Bromine binding site 2 out of 2 in 5bwu

Go back to Bromine Binding Sites List in 5bwu
Bromine binding site 2 out of 2 in the X-Ray Crystal Structure at 2.17A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Triazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of X-Ray Crystal Structure at 2.17A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Triazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br402

b:43.7
occ:1.00
 BR1 B:4VR402 0.0 43.7 1.0
C16 B:4VR402 1.9 43.8 1.0
C15 B:4VR402 2.9 38.6 1.0
C18 B:4VR402 2.9 42.9 1.0
CG2 B:VAL182 3.6 35.6 1.0
CG2 B:VAL320 3.7 31.1 1.0
CG2 B:VAL238 3.8 27.8 1.0
O B:CYS318 4.0 32.4 1.0
N B:GLY310 4.1 25.8 1.0
C14 B:4VR402 4.1 38.3 1.0
C19 B:4VR402 4.1 38.3 1.0
CA B:GLY310 4.2 27.1 1.0
CB B:VAL238 4.2 25.9 1.0
CB B:CYS318 4.2 39.9 1.0
CD2 B:LEU184 4.4 32.8 1.0
SG B:CYS318 4.4 47.1 1.0
SD B:MET241 4.6 37.2 1.0
C13 B:4VR402 4.6 41.9 1.0
C B:CYS318 4.7 33.1 1.0
CG1 B:VAL238 4.8 30.2 1.0
O B:PRO319 4.8 28.2 1.0
C B:PHE309 5.0 25.6 1.0
CB B:VAL182 5.0 37.4 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: Wed Jul 10 23:21:14 2024

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