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Chlorine in PDB 5i5y: X-Ray Crystal Structure at 1.81A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with An Aryl Acetate Compound and An Internal Aldimine Linked Plp Cofactor.

Enzymatic activity of X-Ray Crystal Structure at 1.81A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with An Aryl Acetate Compound and An Internal Aldimine Linked Plp Cofactor.

All present enzymatic activity of X-Ray Crystal Structure at 1.81A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with An Aryl Acetate Compound and An Internal Aldimine Linked Plp Cofactor.:
2.6.1.42;

Protein crystallography data

The structure of X-Ray Crystal Structure at 1.81A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with An Aryl Acetate Compound and An Internal Aldimine Linked Plp Cofactor., PDB code: 5i5y 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 / 1.81
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 58.920, 109.920, 59.918, 90.00, 96.98, 90.00
R / Rfree (%) 15 / 19

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Crystal Structure at 1.81A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with An Aryl Acetate Compound and An Internal Aldimine Linked Plp Cofactor. (pdb code 5i5y). 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 1.81A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with An Aryl Acetate Compound and An Internal Aldimine Linked Plp Cofactor., PDB code: 5i5y:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5i5y

Go back to Chlorine Binding Sites List in 5i5y
Chlorine binding site 1 out of 4 in the X-Ray Crystal Structure at 1.81A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with An Aryl Acetate 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 1.81A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with An Aryl Acetate Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:25.7
occ:1.00
 O A:HOH783 1.9 26.1 1.0
O A:HOH855 3.2 37.6 1.0
ND2 A:ASN200 3.7 19.8 1.0
O A:HOH602 3.8 15.5 1.0
CG A:PRO267 3.8 16.3 1.0
O A:HOH622 3.9 29.6 1.0
O A:HOH877 3.9 44.6 1.0
CB A:ASN200 4.0 16.6 1.0
CB A:LEU261 4.1 16.6 1.0
CD A:PRO267 4.3 15.1 1.0
O A:HOH970 4.3 52.7 1.0
CG A:ASN200 4.4 17.4 1.0
CD1 A:LEU261 4.5 17.4 1.0
O A:HOH858 4.5 44.5 1.0
CB A:PRO267 4.5 15.9 1.0
O A:ASN200 4.7 15.2 1.0
O A:ILE265 4.7 13.5 1.0
CG A:LEU261 4.7 17.3 1.0
O A:LEU261 4.8 21.5 1.0
CD2 A:LEU261 4.9 15.9 1.0

Chlorine binding site 2 out of 4 in 5i5y

Go back to Chlorine Binding Sites List in 5i5y
Chlorine binding site 2 out of 4 in the X-Ray Crystal Structure at 1.81A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with An Aryl Acetate 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 1.81A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with An Aryl Acetate Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:14.6
occ:1.00
 O B:HOH768 3.0 30.7 1.0
O B:HOH699 3.0 27.9 1.0
NZ B:LYS79 3.1 14.3 1.0
NE2 B:GLN316 3.7 19.2 1.0
O B:HOH548 3.7 29.3 1.0
O B:ALA314 3.8 14.3 1.0
CG B:GLN316 3.9 15.1 1.0
O B:HOH754 4.0 20.5 1.0
O B:THR313 4.1 12.4 1.0
O B:GLY137 4.2 18.7 1.0
CE B:LYS79 4.3 13.9 1.0
CD B:LYS79 4.3 14.2 1.0
CD B:GLN316 4.3 17.0 1.0
C B:CYS315 4.4 16.3 1.0
C B:ALA314 4.5 15.0 1.0
CA B:CYS315 4.5 17.4 1.0
O B:CYS315 4.6 16.2 1.0
N B:GLN316 4.6 14.8 1.0
CE2 B:PHE81 4.7 14.2 1.0
O B:HOH514 4.7 20.0 1.0
N B:CYS315 4.7 15.9 1.0
OG B:SER139 5.0 15.4 1.0
CB B:TYR173 5.0 19.2 1.0

Chlorine binding site 3 out of 4 in 5i5y

Go back to Chlorine Binding Sites List in 5i5y
Chlorine binding site 3 out of 4 in the X-Ray Crystal Structure at 1.81A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with An Aryl Acetate 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 1.81A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with An Aryl Acetate Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:24.1
occ:1.00
 O B:HOH851 1.9 24.6 1.0
O B:HOH964 3.1 46.1 1.0
O B:HOH864 3.5 49.1 1.0
O B:HOH630 3.8 15.3 1.0
CG B:PRO267 3.9 14.7 1.0
ND2 B:ASN200 3.9 24.2 1.0
CB B:ASN200 4.1 18.2 1.0
CB B:LEU261 4.1 16.7 1.0
CD B:PRO267 4.3 13.9 1.0
CD1 B:LEU261 4.4 19.1 1.0
CB B:PRO267 4.5 14.4 1.0
O B:HOH1037 4.6 49.2 1.0
CG B:ASN200 4.6 19.2 1.0
O B:HOH648 4.6 39.0 1.0
CG B:LEU261 4.7 18.2 1.0
O B:ASN200 4.7 15.7 1.0
O B:ILE265 4.7 14.4 1.0
O B:HOH918 4.8 50.7 1.0
O B:LEU261 4.8 19.4 1.0
CD2 B:LEU261 4.9 17.2 1.0
O B:HOH821 5.0 42.9 1.0

Chlorine binding site 4 out of 4 in 5i5y

Go back to Chlorine Binding Sites List in 5i5y
Chlorine binding site 4 out of 4 in the X-Ray Crystal Structure at 1.81A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with An Aryl Acetate 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 1.81A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with An Aryl Acetate Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:32.6
occ:1.00
 O B:HOH620 2.4 35.3 1.0
O B:HOH807 2.9 29.1 1.0
NE B:ARG92 3.1 15.8 1.0
O B:HOH832 3.2 35.2 1.0
NH2 B:ARG92 3.5 17.6 1.0
CE3 B:TRP94 3.5 18.2 1.0
CZ B:ARG92 3.8 16.0 1.0
CB B:ARG92 3.9 15.6 1.0
CZ3 B:TRP94 3.9 18.9 1.0
CG B:ARG92 4.0 15.6 1.0
CD B:ARG92 4.2 15.2 1.0
CG B:LEU95 4.2 18.5 1.0
CA B:ARG92 4.2 15.3 1.0
CD1 B:TRP361 4.2 17.7 1.0
O2 B:GOL412 4.3 54.1 1.0
CD1 B:LEU95 4.4 18.4 1.0
C2 B:GOL412 4.5 54.5 1.0
C3 B:GOL412 4.6 57.3 1.0
CD2 B:TRP94 4.6 17.2 1.0
CD2 B:LEU95 4.8 19.9 1.0
NE1 B:TRP361 4.8 17.8 1.0
C B:ARG92 4.8 14.4 1.0
O B:ARG92 4.9 15.1 1.0
CB B:TRP94 4.9 16.0 1.0
O B:HOH911 4.9 48.0 1.0
CA B:TRP361 5.0 16.0 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 09:11:27 2024

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