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Chlorine in PDB 5bww: X-Ray Crystal Structure at 1.82A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrrolidine Amide Compound and An Internal Aldimine Linked Plp Cofactor.

Enzymatic activity of X-Ray Crystal Structure at 1.82A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrrolidine Amide Compound and An Internal Aldimine Linked Plp Cofactor.

All present enzymatic activity of X-Ray Crystal Structure at 1.82A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrrolidine Amide Compound and An Internal Aldimine Linked Plp Cofactor.:
2.6.1.42;

Protein crystallography data

The structure of X-Ray Crystal Structure at 1.82A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrrolidine Amide Compound and An Internal Aldimine Linked Plp Cofactor., PDB code: 5bww 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 / 1.82
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 69.290, 106.590, 106.810, 90.00, 90.00, 90.00
R / Rfree (%) 22 / 26.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Crystal Structure at 1.82A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrrolidine Amide Compound and An Internal Aldimine Linked Plp Cofactor. (pdb code 5bww). 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 at 1.82A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrrolidine Amide Compound and An Internal Aldimine Linked Plp Cofactor., PDB code: 5bww:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5bww

Go back to Chlorine Binding Sites List in 5bww
Chlorine binding site 1 out of 2 in the X-Ray Crystal Structure at 1.82A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrrolidine Amide 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 at 1.82A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrrolidine Amide Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl410

b:50.1
occ:1.00
 O A:HOH791 2.6 55.8 1.0
O A:HOH502 3.0 49.8 1.0
NE A:ARG92 3.1 26.4 1.0
O A:HOH688 3.2 56.5 1.0
NH2 A:ARG92 3.5 28.3 1.0
CE3 A:TRP94 3.6 36.0 1.0
O2 A:EDO409 3.7 65.7 1.0
CZ A:ARG92 3.8 26.4 1.0
CZ3 A:TRP94 3.9 36.1 1.0
CB A:ARG92 3.9 27.6 1.0
CG A:ARG92 4.1 27.7 1.0
CD A:ARG92 4.2 27.6 1.0
CD1 A:TRP361 4.2 27.7 1.0
CG A:LEU95 4.2 30.3 1.0
CA A:ARG92 4.3 27.5 1.0
C2 A:EDO409 4.4 63.3 1.0
CD1 A:LEU95 4.5 33.1 1.0
NE1 A:TRP361 4.6 31.1 1.0
CD2 A:LEU95 4.7 31.7 1.0
CD2 A:TRP94 4.7 34.7 1.0
O A:HOH792 4.7 62.1 1.0
CG A:TRP361 5.0 29.5 1.0
CA A:TRP361 5.0 33.1 1.0

Chlorine binding site 2 out of 2 in 5bww

Go back to Chlorine Binding Sites List in 5bww
Chlorine binding site 2 out of 2 in the X-Ray Crystal Structure at 1.82A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrrolidine Amide 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 at 1.82A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrrolidine Amide Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl411

b:43.6
occ:1.00
 O B:HOH729 2.4 43.1 1.0
O B:HOH667 2.9 31.7 1.0
NE B:ARG92 3.2 22.5 1.0
O B:HOH735 3.3 46.6 1.0
CE3 B:TRP94 3.3 33.8 1.0
CZ3 B:TRP94 3.6 32.3 1.0
CB B:ARG92 3.7 25.5 1.0
NH2 B:ARG92 3.7 26.2 1.0
CZ B:ARG92 3.9 23.5 1.0
CG B:ARG92 3.9 25.3 1.0
CA B:ARG92 4.1 24.9 1.0
CD B:ARG92 4.1 23.2 1.0
CD1 B:TRP361 4.1 22.2 1.0
CG B:LEU95 4.3 26.2 1.0
O3 B:GOL412 4.5 65.8 1.0
CD2 B:TRP94 4.5 33.6 1.0
CD1 B:LEU95 4.5 25.7 1.0
NE1 B:TRP361 4.7 23.2 1.0
C B:ARG92 4.7 25.9 1.0
O B:ARG92 4.8 24.6 1.0
CA B:TRP361 4.8 26.0 1.0
CD2 B:LEU95 4.8 30.9 1.0
O B:HOH776 4.8 53.7 1.0
CG B:TRP361 4.9 22.8 1.0
CH2 B:TRP94 4.9 36.3 1.0
O B:TRP361 5.0 25.7 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: Fri Jul 26 05:47:20 2024

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