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Chlorine 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:

Bromine (Br) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5hne

Go back to Chlorine Binding Sites List in 5hne
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl403

b:49.9
occ:1.00
 O A:HOH655 2.7 46.5 1.0
O A:HOH805 2.8 47.6 1.0
NE A:ARG92 3.0 24.5 1.0
O A:HOH712 3.4 55.4 1.0
CE3 A:TRP94 3.4 33.8 1.0
NH2 A:ARG92 3.6 25.3 1.0
CZ3 A:TRP94 3.7 34.7 1.0
CZ A:ARG92 3.8 24.6 1.0
CB A:ARG92 3.8 27.2 1.0
CG A:ARG92 3.8 24.3 1.0
CD A:ARG92 4.0 24.4 1.0
CD1 A:TRP361 4.1 24.2 1.0
CA A:ARG92 4.2 27.0 1.0
CG A:LEU95 4.4 29.6 1.0
O A:HOH789 4.6 56.0 1.0
CD2 A:TRP94 4.6 34.3 1.0
NE1 A:TRP361 4.6 25.6 1.0
O A:HOH769 4.6 55.7 1.0
CD1 A:LEU95 4.6 28.2 1.0
CA A:TRP361 4.9 31.8 1.0
C A:ARG92 4.9 29.2 1.0
O A:ARG92 4.9 27.8 1.0
CG A:TRP361 4.9 24.6 1.0

Chlorine binding site 2 out of 2 in 5hne

Go back to Chlorine Binding Sites List in 5hne
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl403

b:53.8
occ:1.00
 O B:HOH798 2.4 43.0 1.0
O B:HOH670 2.6 30.6 1.0
CE3 B:TRP94 3.3 32.3 1.0
NE B:ARG92 3.3 22.8 1.0
O B:HOH748 3.5 44.3 1.0
CZ3 B:TRP94 3.6 33.9 1.0
NH2 B:ARG92 3.7 24.2 1.0
CB B:ARG92 3.9 25.6 1.0
CZ B:ARG92 4.0 23.5 1.0
CG B:ARG92 4.0 24.4 1.0
O B:HOH793 4.2 53.4 1.0
CA B:ARG92 4.2 24.5 1.0
CD B:ARG92 4.2 23.9 1.0
CD1 B:TRP361 4.3 21.5 1.0
CG B:LEU95 4.4 27.9 1.0
CD2 B:TRP94 4.4 31.8 1.0
CD2 B:LEU95 4.6 30.5 1.0
O B:HOH757 4.6 50.4 1.0
NE1 B:TRP361 4.8 21.0 1.0
CD1 B:LEU95 4.8 28.0 1.0
C B:ARG92 4.8 26.3 1.0
CH2 B:TRP94 4.9 35.9 1.0
O B:ARG92 4.9 25.7 1.0
CA B:TRP361 4.9 25.3 1.0
CB B:TRP94 5.0 28.1 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: Fri Jul 26 08:56:16 2024

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