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Chlorine in PDB 5i5t: X-Ray Crystal Structure at 2.31A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Tetrahydroquinoline Compound and An Internal Aldimine Linked Plp Cofactor.

Enzymatic activity of X-Ray Crystal Structure at 2.31A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Tetrahydroquinoline Compound and An Internal Aldimine Linked Plp Cofactor.

All present enzymatic activity of X-Ray Crystal Structure at 2.31A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Tetrahydroquinoline Compound and An Internal Aldimine Linked Plp Cofactor.:
2.6.1.42;

Protein crystallography data

The structure of X-Ray Crystal Structure at 2.31A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Tetrahydroquinoline Compound and An Internal Aldimine Linked Plp Cofactor., PDB code: 5i5t 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 / 2.31
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 69.030, 106.100, 107.798, 90.00, 90.00, 90.00
R / Rfree (%) 16.7 / 23.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Crystal Structure at 2.31A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Tetrahydroquinoline Compound and An Internal Aldimine Linked Plp Cofactor. (pdb code 5i5t). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the X-Ray Crystal Structure at 2.31A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Tetrahydroquinoline Compound and An Internal Aldimine Linked Plp Cofactor., PDB code: 5i5t:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5i5t

Go back to Chlorine Binding Sites List in 5i5t
Chlorine binding site 1 out of 4 in the X-Ray Crystal Structure at 2.31A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Tetrahydroquinoline 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 2.31A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Tetrahydroquinoline Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:34.0
occ:1.00
 O A:HOH711 3.3 49.0 1.0
O A:HOH745 3.5 52.4 1.0
O A:HOH596 3.8 24.4 1.0
CG A:PRO267 3.8 17.6 1.0
ND2 A:ASN200 3.9 19.6 1.0
CB A:LEU261 4.0 18.8 1.0
CB A:ASN200 4.2 19.6 1.0
CD1 A:LEU261 4.3 18.5 1.0
CD A:PRO267 4.5 18.0 1.0
CG A:LEU261 4.6 19.6 1.0
CG A:ASN200 4.6 20.6 1.0
O A:HOH792 4.6 31.6 1.0
CB A:PRO267 4.7 17.5 1.0
O A:LEU261 4.7 19.6 1.0
O A:ILE265 4.7 15.1 1.0
O A:HOH626 4.8 37.5 1.0
O A:ASN200 4.8 22.8 1.0
CD2 A:LEU261 4.9 18.2 1.0
O A:HOH622 4.9 38.4 1.0
CA A:LEU261 5.0 19.3 1.0

Chlorine binding site 2 out of 4 in 5i5t

Go back to Chlorine Binding Sites List in 5i5t
Chlorine binding site 2 out of 4 in the X-Ray Crystal Structure at 2.31A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Tetrahydroquinoline 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 2.31A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Tetrahydroquinoline Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:49.7
occ:1.00
 O A:HOH829 2.7 49.8 1.0
O A:HOH659 2.8 43.9 1.0
O A:HOH757 3.0 37.3 1.0
NE A:ARG92 3.2 21.1 1.0
CE3 A:TRP94 3.6 33.3 1.0
NH2 A:ARG92 3.6 23.9 1.0
CZ A:ARG92 3.9 21.7 1.0
CZ3 A:TRP94 3.9 32.7 1.0
O A:HOH821 3.9 32.2 1.0
CB A:ARG92 4.0 23.7 1.0
CG A:ARG92 4.1 22.9 1.0
CD1 A:TRP361 4.1 23.2 1.0
CD A:ARG92 4.2 21.3 1.0
CG A:LEU95 4.4 29.1 1.0
CA A:ARG92 4.4 23.3 1.0
NE1 A:TRP361 4.5 23.6 1.0
CD2 A:TRP94 4.7 31.8 1.0
CD1 A:LEU95 4.7 31.6 1.0
O A:HOH793 4.8 41.4 1.0
CD2 A:LEU95 4.9 30.6 1.0
CA A:TRP361 5.0 26.3 1.0
CG A:TRP361 5.0 21.8 1.0

Chlorine binding site 3 out of 4 in 5i5t

Go back to Chlorine Binding Sites List in 5i5t
Chlorine binding site 3 out of 4 in the X-Ray Crystal Structure at 2.31A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Tetrahydroquinoline 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 3 of X-Ray Crystal Structure at 2.31A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Tetrahydroquinoline Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:31.6
occ:1.00
 O B:HOH708 3.8 37.0 1.0
O B:HOH570 3.8 21.1 1.0
ND2 B:ASN200 3.9 20.6 1.0
CB B:LEU261 4.0 28.4 1.0
O B:HOH645 4.0 31.1 1.0
CG B:PRO267 4.2 20.9 1.0
CB B:ASN200 4.2 21.1 1.0
CD1 B:LEU261 4.3 26.2 1.0
CD B:PRO267 4.3 21.1 1.0
O B:HOH583 4.5 36.9 1.0
CB B:PRO267 4.5 19.7 1.0
O B:HOH748 4.5 44.8 1.0
CG B:ASN200 4.6 21.2 1.0
CG B:LEU261 4.6 27.8 1.0
O B:LEU261 4.7 32.7 1.0
O B:ILE265 4.9 19.4 1.0
CD2 B:LEU261 4.9 27.5 1.0
O B:ASN200 5.0 19.1 1.0
CA B:LEU261 5.0 30.1 1.0

Chlorine binding site 4 out of 4 in 5i5t

Go back to Chlorine Binding Sites List in 5i5t
Chlorine binding site 4 out of 4 in the X-Ray Crystal Structure at 2.31A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Tetrahydroquinoline 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 4 of X-Ray Crystal Structure at 2.31A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Tetrahydroquinoline Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:43.5
occ:1.00
 O B:HOH783 2.7 46.0 1.0
O B:HOH575 2.9 23.9 1.0
NE B:ARG92 3.0 18.0 1.0
O B:HOH676 3.1 37.1 1.0
NH2 B:ARG92 3.5 18.2 1.0
CE3 B:TRP94 3.5 25.8 1.0
CZ B:ARG92 3.7 18.4 1.0
CB B:ARG92 3.8 20.4 1.0
CG B:ARG92 3.8 19.4 1.0
CZ3 B:TRP94 3.8 24.2 1.0
CD B:ARG92 4.0 18.4 1.0
CD1 B:TRP361 4.1 19.5 1.0
CA B:ARG92 4.1 21.6 1.0
CG B:LEU95 4.2 24.4 1.0
CD1 B:LEU95 4.5 24.1 1.0
CD2 B:TRP94 4.6 25.6 1.0
NE1 B:TRP361 4.6 21.9 1.0
CD2 B:LEU95 4.6 24.7 1.0
C B:ARG92 4.8 25.3 1.0
O B:ARG92 4.8 29.2 1.0
CA B:TRP361 4.8 22.7 1.0
O B:HOH774 4.9 45.0 1.0
CG B:TRP361 4.9 19.6 1.0

Reference:

J.A.Borthwick, N.Ancellin, S.M.Bertrand, R.P.Bingham, P.S.Carter, C.W.Chung, I.Churcher, N.Dodic, C.Fournier, P.L.Francis, A.Hobbs, C.Jamieson, S.D.Pickett, S.E.Smith, D.O.Somers, C.Spitzfaden, C.J.Suckling, R.J.Young. Structurally Diverse Mitochondrial Branched Chain Aminotransferase (Bcatm) Leads with Varying Binding Modes Identified By Fragment Screening. J.Med.Chem. V. 59 2452 2016.
ISSN: ISSN 0022-2623
PubMed: 26938474
DOI: 10.1021/ACS.JMEDCHEM.5B01607
Page generated: Fri Jul 26 09:09:57 2024

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