Atomistry » Chlorine » PDB 5i1c-5ib5 » 5i5x
Atomistry »
  Chlorine »
    PDB 5i1c-5ib5 »
      5i5x »

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

Go back to Chlorine Binding Sites List in 5i5x
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

Go back to Chlorine Binding Sites List in 5i5x
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

Go back to Chlorine Binding Sites List in 5i5x
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

Go back to Chlorine Binding Sites List in 5i5x
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: Sat Dec 12 11:50:02 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy