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Chlorine in PDB 5i5v: X-Ray Crystal Structure at 1.94A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thienopyrimidine Compound and An Internal Aldimine Linked Plp Cofactor.

Enzymatic activity of X-Ray Crystal Structure at 1.94A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thienopyrimidine Compound and An Internal Aldimine Linked Plp Cofactor.

All present enzymatic activity of X-Ray Crystal Structure at 1.94A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thienopyrimidine Compound and An Internal Aldimine Linked Plp Cofactor.:
2.6.1.42;

Protein crystallography data

The structure of X-Ray Crystal Structure at 1.94A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thienopyrimidine Compound and An Internal Aldimine Linked Plp Cofactor., PDB code: 5i5v 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 / 1.94
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 69.500, 105.537, 106.829, 90.00, 90.00, 90.00
R / Rfree (%) 16.9 / 22.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Crystal Structure at 1.94A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thienopyrimidine Compound and An Internal Aldimine Linked Plp Cofactor. (pdb code 5i5v). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the X-Ray Crystal Structure at 1.94A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thienopyrimidine Compound and An Internal Aldimine Linked Plp Cofactor., PDB code: 5i5v:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5i5v

Go back to Chlorine Binding Sites List in 5i5v
Chlorine binding site 1 out of 2 in the X-Ray Crystal Structure at 1.94A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thienopyrimidine 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 1.94A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thienopyrimidine Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:28.6
occ:1.00
 O A:HOH721 2.0 30.4 1.0
O A:HOH761 3.0 46.3 1.0
O A:HOH787 3.5 48.5 1.0
ND2 A:ASN200 3.9 21.7 1.0
CG A:PRO267 3.9 17.9 1.0
O A:HOH599 4.0 18.5 1.0
O A:HOH786 4.0 47.0 1.0
CB A:LEU261 4.1 19.4 1.0
CB A:ASN200 4.2 18.7 1.0
CD A:PRO267 4.2 16.1 1.0
CD1 A:LEU261 4.3 19.5 1.0
CB A:PRO267 4.5 16.7 1.0
C1 A:EDO413 4.6 46.9 1.0
CG A:ASN200 4.6 19.6 1.0
CG A:LEU261 4.6 18.7 1.0
O A:HOH555 4.7 32.1 1.0
O A:ASN200 4.8 21.6 1.0
CD2 A:LEU261 4.8 18.7 1.0
O A:LEU261 4.8 24.7 1.0
O A:ILE265 4.8 17.6 1.0
O1 A:EDO413 4.9 42.9 1.0
CA A:LEU261 5.0 18.1 1.0

Chlorine binding site 2 out of 2 in 5i5v

Go back to Chlorine Binding Sites List in 5i5v
Chlorine binding site 2 out of 2 in the X-Ray Crystal Structure at 1.94A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thienopyrimidine 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 1.94A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Thienopyrimidine Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:27.9
occ:1.00
 O B:HOH728 2.0 31.1 1.0
O B:HOH826 2.8 47.6 1.0
O B:HOH715 3.8 52.5 1.0
O B:HOH582 3.8 23.0 1.0
ND2 B:ASN200 4.0 24.6 1.0
CG B:PRO267 4.0 19.5 1.0
CB B:LEU261 4.1 23.4 1.0
CB B:ASN200 4.2 22.0 1.0
CD B:PRO267 4.3 18.3 1.0
CD1 B:LEU261 4.4 24.1 1.0
CB B:PRO267 4.4 19.5 1.0
O B:HOH585 4.6 43.2 1.0
CG B:ASN200 4.7 23.2 1.0
CG B:LEU261 4.7 23.9 1.0
O B:HOH755 4.8 46.0 1.0
O B:LEU261 4.8 23.1 1.0
O B:HOH798 4.9 49.9 1.0
O B:ILE265 4.9 19.8 1.0
CD2 B:LEU261 4.9 24.6 1.0
O B:ASN200 4.9 20.2 1.0
O B:HOH805 5.0 49.2 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 Jul 12 03:00:23 2025

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