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Bromine in PDB 5hne: X-Ray Crystal Structure of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 2-Aryl Benzimidazole Compound and An Internal Aldimine Linked Plp Cofactor

Enzymatic activity of X-Ray Crystal Structure of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 2-Aryl Benzimidazole Compound and An Internal Aldimine Linked Plp Cofactor

All present enzymatic activity of X-Ray Crystal Structure of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 2-Aryl Benzimidazole Compound and An Internal Aldimine Linked Plp Cofactor:
2.6.1.42;

Protein crystallography data

The structure of X-Ray Crystal Structure of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 2-Aryl Benzimidazole Compound and An Internal Aldimine Linked Plp Cofactor, PDB code: 5hne 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 / 2.04
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 69.121, 106.478, 106.257, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 22.3

Other elements in 5hne:

The structure of X-Ray Crystal Structure of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 2-Aryl Benzimidazole Compound and An Internal Aldimine Linked Plp Cofactor also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the X-Ray Crystal Structure of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 2-Aryl Benzimidazole Compound and An Internal Aldimine Linked Plp Cofactor (pdb code 5hne). 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 of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 2-Aryl Benzimidazole Compound and An Internal Aldimine Linked Plp Cofactor, PDB code: 5hne:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 5hne

Go back to Bromine Binding Sites List in 5hne
Bromine binding site 1 out of 2 in the X-Ray Crystal Structure of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 2-Aryl Benzimidazole 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 of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 2-Aryl Benzimidazole Compound and An Internal Aldimine Linked Plp Cofactor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br402

b:30.6
occ:0.79
 BR A:EL2402 0.0 30.6 0.8
C17 A:EL2402 1.9 30.8 0.8
C16 A:EL2402 2.9 31.3 0.8
CE A:MET241 3.0 28.1 1.0
S A:EL2402 3.1 27.4 0.8
CG2 A:VAL182 3.5 23.9 1.0
CG2 A:VAL238 3.8 26.7 1.0
CG1 A:VAL238 3.8 24.5 1.0
O A:CYS318 3.9 19.0 1.0
CG2 A:VAL320 4.0 19.3 1.0
N A:GLY310 4.0 17.2 1.0
CB A:CYS318 4.1 28.0 1.0
CA A:GLY310 4.1 17.4 1.0
C15 A:EL2402 4.2 29.0 0.8
SG A:CYS318 4.2 35.5 1.0
C14 A:EL2402 4.3 31.1 0.8
CB A:VAL238 4.5 22.7 1.0
C A:CYS318 4.6 20.7 1.0
SD A:MET241 4.7 30.4 1.0
CD2 A:LEU184 4.7 23.6 1.0
CB A:VAL182 4.9 22.6 1.0
O A:PRO319 4.9 18.8 1.0
CA A:CYS318 4.9 23.6 1.0

Bromine binding site 2 out of 2 in 5hne

Go back to Bromine Binding Sites List in 5hne
Bromine binding site 2 out of 2 in the X-Ray Crystal Structure of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 2-Aryl Benzimidazole 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 of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 2-Aryl Benzimidazole Compound and An Internal Aldimine Linked Plp Cofactor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br402

b:30.8
occ:0.73
 BR B:EL2402 0.0 30.8 0.7
C17 B:EL2402 1.9 30.0 0.7
C16 B:EL2402 2.9 31.3 0.7
S B:EL2402 3.1 28.9 0.7
CE B:MET241 3.3 41.4 1.0
CG2 B:VAL182 3.6 25.4 1.0
CG2 B:VAL238 3.7 30.4 1.0
CG1 B:VAL238 3.8 29.1 1.0
O B:CYS318 3.9 23.9 1.0
CB B:CYS318 3.9 33.5 1.0
N B:GLY310 4.0 20.9 1.0
CG2 B:VAL320 4.0 22.7 1.0
CA B:GLY310 4.1 21.4 1.0
SG B:CYS318 4.1 36.0 1.0
C15 B:EL2402 4.1 29.9 0.7
C14 B:EL2402 4.3 29.2 0.7
CB B:VAL238 4.4 26.5 1.0
C B:CYS318 4.6 26.9 1.0
SD B:MET241 4.7 36.8 1.0
CD2 B:LEU184 4.7 24.1 1.0
CA B:CYS318 4.9 28.5 1.0
O B:PRO319 4.9 17.9 1.0
CB B:VAL182 5.0 27.9 1.0
CG B:GLN224 5.0 34.5 1.0
C B:PHE309 5.0 20.7 1.0

Reference:

H.Deng, J.Zhou, F.Sundersingh, J.A.Messer, D.O.Somers, M.Ajakane, C.C.Arico-Muendel, A.Beljean, S.L.Belyanskaya, R.Bingham, E.Blazensky, A.B.Boullay, E.Boursier, J.Chai, P.Carter, C.W.Chung, A.Daugan, Y.Ding, K.Herry, C.Hobbs, E.Humphries, C.Kollmann, V.L.Nguyen, E.Nicodeme, S.E.Smith, N.Dodic, N.Ancellin. Discovery and Optimization of Potent, Selective, and in Vivo Efficacious 2-Aryl Benzimidazole Bcatm Inhibitors. Acs Med.Chem.Lett. V. 7 379 2016.
ISSN: ISSN 1948-5875
PubMed: 27096045
DOI: 10.1021/ACSMEDCHEMLETT.5B00389
Page generated: Wed Jul 10 23:48:50 2024

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