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Chlorine in PDB 5i5w: X-Ray Crystal Structure at 2.40A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biaryl Amide Compound and An Internal Aldimine Linked Plp Cofactor.

Enzymatic activity of X-Ray Crystal Structure at 2.40A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biaryl Amide Compound and An Internal Aldimine Linked Plp Cofactor.

All present enzymatic activity of X-Ray Crystal Structure at 2.40A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biaryl Amide Compound and An Internal Aldimine Linked Plp Cofactor.:
2.6.1.42;

Protein crystallography data

The structure of X-Ray Crystal Structure at 2.40A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biaryl Amide Compound and An Internal Aldimine Linked Plp Cofactor., PDB code: 5i5w 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 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.990, 105.700, 107.600, 90.00, 90.00, 90.00
R / Rfree (%) 17.5 / 25

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Crystal Structure at 2.40A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biaryl Amide Compound and An Internal Aldimine Linked Plp Cofactor. (pdb code 5i5w). 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 2.40A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biaryl Amide Compound and An Internal Aldimine Linked Plp Cofactor., PDB code: 5i5w:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5i5w

Go back to Chlorine Binding Sites List in 5i5w
Chlorine binding site 1 out of 4 in the X-Ray Crystal Structure at 2.40A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biaryl 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 2.40A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biaryl Amide Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:30.7
occ:1.00
 N3 B:68B401 3.5 49.2 1.0
N A:VAL155 3.5 31.6 1.0
C9 B:68B401 3.7 53.2 1.0
C15 B:68B401 3.9 34.1 1.0
CA A:GLY154 4.0 28.6 1.0
CE2 B:PHE30 4.1 41.2 1.0
C4 B:68B401 4.1 51.6 1.0
CG2 A:VAL155 4.2 28.4 1.0
CD2 B:PHE30 4.3 41.3 1.0
CB A:VAL155 4.3 29.4 1.0
C A:GLY154 4.3 30.3 1.0
O A:LEU153 4.4 27.2 1.0
CA A:VAL155 4.5 30.1 1.0
C10 B:68B401 4.5 40.3 1.0
C2 B:68B401 4.6 49.3 1.0
C14 B:68B401 4.6 35.8 1.0
N8 B:68B401 4.8 53.0 1.0
O A:VAL155 4.9 26.8 1.0

Chlorine binding site 2 out of 4 in 5i5w

Go back to Chlorine Binding Sites List in 5i5w
Chlorine binding site 2 out of 4 in the X-Ray Crystal Structure at 2.40A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biaryl 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 2.40A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biaryl Amide Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:39.5
occ:1.00
 O A:HOH505 3.4 47.4 1.0
ND2 A:ASN200 4.0 20.3 1.0
O A:HOH780 4.1 36.8 1.0
NH1 A:ARG102 4.1 55.4 1.0
O A:HOH555 4.1 17.2 1.0
CG A:PRO267 4.1 17.5 1.0
CB A:ASN200 4.1 21.6 1.0
CB A:LEU261 4.2 20.8 1.0
CD A:PRO267 4.3 18.9 1.0
CD1 A:LEU261 4.4 20.7 1.0
NH2 A:ARG102 4.4 45.6 1.0
CZ A:ARG102 4.5 49.7 1.0
CB A:PRO267 4.6 18.6 1.0
CG A:ASN200 4.6 21.6 1.0
O A:LEU261 4.8 19.7 1.0
CG A:LEU261 4.8 21.2 1.0
O A:ASN200 4.8 24.2 1.0
O A:ILE265 4.9 18.4 1.0

Chlorine binding site 3 out of 4 in 5i5w

Go back to Chlorine Binding Sites List in 5i5w
Chlorine binding site 3 out of 4 in the X-Ray Crystal Structure at 2.40A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biaryl 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 3 of X-Ray Crystal Structure at 2.40A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biaryl Amide Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:38.7
occ:1.00
 N B:VAL155 3.4 26.3 1.0
N3 A:68B401 3.8 66.5 1.0
CA B:GLY154 3.9 25.7 1.0
C15 A:68B401 3.9 40.1 1.0
CG2 B:VAL155 4.1 28.9 1.0
O B:LEU153 4.1 32.4 1.0
C B:GLY154 4.1 23.9 1.0
CE2 A:PHE30 4.2 36.2 1.0
CB B:VAL155 4.3 26.2 1.0
CD2 A:PHE30 4.3 36.9 1.0
C9 A:68B401 4.3 60.9 1.0
CA B:VAL155 4.4 25.6 1.0
C14 A:68B401 4.5 36.0 1.0
C10 A:68B401 4.5 44.0 1.0
C4 A:68B401 4.5 63.3 1.0
C2 A:68B401 4.7 54.6 1.0
O A:HOH769 4.8 36.5 1.0
N B:GLY154 4.9 28.8 1.0
O A:HOH528 4.9 51.2 1.0
C B:LEU153 4.9 29.9 1.0
O B:VAL155 4.9 25.1 1.0

Chlorine binding site 4 out of 4 in 5i5w

Go back to Chlorine Binding Sites List in 5i5w
Chlorine binding site 4 out of 4 in the X-Ray Crystal Structure at 2.40A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biaryl 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 4 of X-Ray Crystal Structure at 2.40A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biaryl Amide Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:39.2
occ:1.00
 O B:HOH526 3.6 17.1 1.0
ND2 B:ASN200 4.0 26.9 1.0
CB B:LEU261 4.0 25.8 1.0
CG B:PRO267 4.0 23.7 1.0
CB B:ASN200 4.2 25.0 1.0
CD B:PRO267 4.2 23.4 1.0
CD1 B:LEU261 4.2 27.1 1.0
O B:HOH704 4.5 47.6 1.0
CG B:LEU261 4.6 25.1 1.0
O B:HOH565 4.6 42.1 1.0
CB B:PRO267 4.6 22.4 1.0
CG B:ASN200 4.6 26.7 1.0
O B:ILE265 4.7 18.2 1.0
O B:ASN200 4.8 22.9 1.0
CD2 B:LEU261 4.8 22.9 1.0
O B:LEU261 4.9 26.1 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 09:10:34 2024

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