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Chlorine in PDB 5i5x: X-Ray Crystal Structure at 1.65A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thiazole Compound and Pmp Cofactor.

Enzymatic activity of X-Ray Crystal Structure at 1.65A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thiazole Compound and Pmp Cofactor.

All present enzymatic activity of X-Ray Crystal Structure at 1.65A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thiazole Compound and Pmp Cofactor.:
2.6.1.42;

Protein crystallography data

The structure of X-Ray Crystal Structure at 1.65A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thiazole Compound and Pmp Cofactor., PDB code: 5i5x 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 / 1.65
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 69.369, 105.300, 107.156, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 22.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Crystal Structure at 1.65A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thiazole Compound and Pmp Cofactor. (pdb code 5i5x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the X-Ray Crystal Structure at 1.65A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thiazole Compound and Pmp Cofactor., PDB code: 5i5x:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 5i5x

Go back to Chlorine Binding Sites List in 5i5x
Chlorine binding site 1 out of 6 in the X-Ray Crystal Structure at 1.65A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thiazole Compound and Pmp 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 1.65A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thiazole Compound and Pmp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:17.1
occ:1.00
 NZ A:LYS79 3.2 20.6 1.0
O A:HOH654 3.2 41.7 1.0
O A:HOH580 3.3 25.8 1.0
O A:HOH699 3.4 27.2 1.0
NE2 A:GLN316 3.6 21.9 1.0
O A:ALA314 3.7 20.3 1.0
CG A:GLN316 3.9 21.4 1.0
O A:THR313 4.2 13.8 1.0
O A:GLY137 4.2 25.3 1.0
O A:HOH742 4.2 33.4 1.0
CE A:LYS79 4.2 19.1 1.0
CD A:LYS79 4.3 16.3 1.0
CD A:GLN316 4.3 21.2 1.0
C A:CYS315 4.4 22.1 1.0
CA A:CYS315 4.4 24.1 1.0
C A:ALA314 4.4 20.8 1.0
O A:HOH1002 4.5 48.6 1.0
O A:CYS315 4.6 19.9 1.0
N A:CYS315 4.7 23.2 1.0
CE2 A:PHE81 4.7 16.5 1.0
N A:GLN316 4.7 18.8 1.0
OG A:SER139 4.9 16.9 1.0

Chlorine binding site 2 out of 6 in 5i5x

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Chlorine binding site 2 out of 6 in the X-Ray Crystal Structure at 1.65A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thiazole Compound and Pmp 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 1.65A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thiazole Compound and Pmp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:18.6
occ:1.00
 O A:HOH755 1.9 28.4 1.0
NH2 A:ARG102 3.6 16.6 0.4
O A:HOH785 3.7 33.3 1.0
O A:HOH610 3.7 14.3 1.0
O A:HOH1009 3.7 39.0 1.0
CG A:PRO267 3.8 13.0 1.0
ND2 A:ASN200 3.9 17.5 1.0
CB A:LEU261 4.1 14.3 1.0
CB A:ASN200 4.1 14.1 1.0
CZ A:ARG102 4.2 16.9 0.4
CD A:PRO267 4.2 11.6 1.0
CD1 A:LEU261 4.3 15.2 1.0
O A:HOH522 4.4 43.2 1.0
CB A:PRO267 4.4 12.0 1.0
CG A:ASN200 4.5 14.4 1.0
CG A:LEU261 4.6 14.6 1.0
O A:HOH905 4.7 40.3 1.0
O A:ASN200 4.7 14.0 1.0
NH1 A:ARG102 4.7 16.4 0.4
NE A:ARG102 4.8 16.5 0.4
O A:LEU261 4.8 16.7 1.0
CD2 A:LEU261 4.8 14.2 1.0
O A:ILE265 4.9 14.4 1.0

Chlorine binding site 3 out of 6 in 5i5x

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Chlorine binding site 3 out of 6 in the X-Ray Crystal Structure at 1.65A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thiazole Compound and Pmp 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 1.65A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thiazole Compound and Pmp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:34.4
occ:1.00
 O A:HOH899 2.5 34.2 1.0
O A:HOH826 2.7 28.7 1.0
O A:HOH828 3.0 37.4 1.0
NE A:ARG92 3.2 15.9 1.0
NH2 A:ARG92 3.5 17.4 1.0
CE3 A:TRP94 3.5 18.4 1.0
CZ A:ARG92 3.8 15.1 1.0
CZ3 A:TRP94 3.9 19.1 1.0
CB A:ARG92 3.9 15.2 1.0
CG A:ARG92 4.1 15.4 1.0
CD A:ARG92 4.2 14.9 1.0
CA A:ARG92 4.2 14.7 1.0
CD1 A:TRP361 4.3 16.6 1.0
O A:HOH881 4.3 50.0 1.0
CG A:LEU95 4.3 16.9 1.0
C3 A:GOL415 4.4 52.8 1.0
CD1 A:LEU95 4.5 16.7 1.0
CD2 A:TRP94 4.6 18.8 1.0
O2 A:GOL415 4.7 56.8 1.0
CD2 A:LEU95 4.8 19.4 1.0
NE1 A:TRP361 4.8 16.8 1.0
C A:ARG92 4.9 14.5 1.0
CA A:TRP361 4.9 18.5 1.0
O A:ARG92 4.9 14.2 1.0
CB A:TRP94 5.0 16.7 1.0

Chlorine binding site 4 out of 6 in 5i5x

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Chlorine binding site 4 out of 6 in the X-Ray Crystal Structure at 1.65A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thiazole Compound and Pmp 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 1.65A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thiazole Compound and Pmp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:16.6
occ:1.00
 NZ B:LYS79 3.1 19.7 1.0
O B:HOH660 3.3 30.8 1.0
O B:HOH639 3.4 40.8 1.0
NE2 B:GLN316 3.6 23.7 1.0
O B:ALA314 3.9 20.3 1.0
CG B:GLN316 4.1 22.9 1.0
O B:HOH682 4.1 34.4 1.0
CE B:LYS79 4.3 19.1 1.0
O B:THR313 4.3 14.0 1.0
CD B:LYS79 4.3 17.5 1.0
O B:GLY137 4.3 26.1 1.0
CD B:GLN316 4.3 22.1 1.0
CA B:CYS315 4.4 25.5 1.0
C B:CYS315 4.4 23.5 1.0
C B:ALA314 4.5 20.3 1.0
CE2 B:PHE81 4.7 14.7 1.0
O B:CYS315 4.7 24.2 1.0
N B:GLN316 4.8 21.2 1.0
N B:CYS315 4.8 22.1 1.0
OG B:SER139 4.8 18.8 1.0
O B:HOH666 4.9 40.9 1.0

Chlorine binding site 5 out of 6 in 5i5x

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Chlorine binding site 5 out of 6 in the X-Ray Crystal Structure at 1.65A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thiazole Compound and Pmp Cofactor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of X-Ray Crystal Structure at 1.65A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thiazole Compound and Pmp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:20.3
occ:1.00
 O B:HOH806 2.2 29.6 1.0
O B:HOH885 3.1 47.0 1.0
O B:HOH830 3.3 41.0 1.0
O B:HOH1011 3.5 40.7 1.0
O B:HOH849 3.7 42.2 1.0
CG B:PRO267 3.8 13.6 1.0
O B:HOH590 3.8 18.7 1.0
ND2 B:ASN200 4.0 21.2 1.0
CD B:PRO267 4.1 12.6 1.0
CB B:LEU261 4.1 18.1 1.0
CB B:ASN200 4.2 16.9 1.0
CB B:PRO267 4.3 12.4 1.0
CD1 B:LEU261 4.3 18.1 1.0
O B:HOH864 4.5 40.2 1.0
CG B:ASN200 4.6 18.5 1.0
CG B:LEU261 4.6 18.0 1.0
O B:HOH552 4.7 27.7 1.0
O B:ASN200 4.8 16.3 1.0
CD2 B:LEU261 4.9 18.0 1.0
O B:ILE265 4.9 13.4 1.0
O B:LEU261 4.9 22.6 1.0

Chlorine binding site 6 out of 6 in 5i5x

Go back to Chlorine Binding Sites List in 5i5x
Chlorine binding site 6 out of 6 in the X-Ray Crystal Structure at 1.65A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thiazole Compound and Pmp Cofactor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of X-Ray Crystal Structure at 1.65A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thiazole Compound and Pmp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:32.1
occ:1.00
 O B:HOH533 2.4 32.9 1.0
O B:HOH759 2.8 24.7 1.0
O B:HOH827 3.1 39.4 1.0
NE B:ARG92 3.2 12.4 1.0
CE3 B:TRP94 3.5 19.3 1.0
NH2 B:ARG92 3.6 14.0 1.0
CZ B:ARG92 3.8 12.0 1.0
O1 B:GOL410 3.8 52.9 1.0
CB B:ARG92 3.9 12.0 1.0
CZ3 B:TRP94 3.9 19.5 1.0
CG B:ARG92 4.0 12.2 1.0
CD B:ARG92 4.2 11.6 1.0
CD1 B:TRP361 4.2 14.5 1.0
CA B:ARG92 4.2 12.6 1.0
CG B:LEU95 4.3 16.4 1.0
C1 B:GOL410 4.3 51.6 1.0
O B:HOH795 4.3 46.4 1.0
CD2 B:TRP94 4.5 19.2 1.0
CD1 B:LEU95 4.6 16.8 1.0
NE1 B:TRP361 4.8 14.8 1.0
CD2 B:LEU95 4.8 18.8 1.0
C B:ARG92 4.8 13.0 1.0
O B:ARG92 4.8 12.8 1.0
CA B:TRP361 4.9 14.7 1.0
CB B:TRP94 4.9 17.4 1.0
CG B:TRP361 5.0 13.7 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 09:11:20 2024

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