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Chlorine in PDB 5i5s: X-Ray Crystal Structure at 2.06A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Benzisoxazole Compound and An Internal Aldimine Linked Plp Cofactor.

Enzymatic activity of X-Ray Crystal Structure at 2.06A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Benzisoxazole Compound and An Internal Aldimine Linked Plp Cofactor.

All present enzymatic activity of X-Ray Crystal Structure at 2.06A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Benzisoxazole Compound and An Internal Aldimine Linked Plp Cofactor.:
2.6.1.42;

Protein crystallography data

The structure of X-Ray Crystal Structure at 2.06A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Benzisoxazole Compound and An Internal Aldimine Linked Plp Cofactor., PDB code: 5i5s was solved by D.Somers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.06
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.852, 105.985, 107.270, 90.00, 90.00, 90.00
R / Rfree (%) 17.1 / 22.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Crystal Structure at 2.06A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Benzisoxazole Compound and An Internal Aldimine Linked Plp Cofactor. (pdb code 5i5s). 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 2.06A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Benzisoxazole Compound and An Internal Aldimine Linked Plp Cofactor., PDB code: 5i5s:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5i5s

Go back to Chlorine Binding Sites List in 5i5s
Chlorine binding site 1 out of 4 in the X-Ray Crystal Structure at 2.06A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Benzisoxazole 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 2.06A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Benzisoxazole Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:47.9
occ:1.00
 O A:HOH751 2.8 48.8 1.0
O1 A:EDO410 2.8 59.4 1.0
C1 A:EDO410 3.4 59.0 1.0
NE A:ARG92 3.4 24.0 1.0
CE3 A:TRP94 3.5 32.1 1.0
NH2 A:ARG92 3.6 25.8 1.0
CZ3 A:TRP94 3.9 33.0 1.0
CZ A:ARG92 4.0 24.0 1.0
CG A:LEU95 4.2 27.2 1.0
CB A:ARG92 4.3 22.6 1.0
CG A:ARG92 4.4 22.2 1.0
CD1 A:TRP361 4.4 27.2 1.0
C2 A:EDO410 4.4 57.8 1.0
CD A:ARG92 4.5 23.4 1.0
CD2 A:TRP94 4.5 30.4 1.0
CA A:ARG92 4.6 21.7 1.0
CD1 A:LEU95 4.6 28.7 1.0
CD2 A:LEU95 4.6 28.8 1.0
O A:HOH770 4.7 60.6 1.0
NE1 A:TRP361 4.8 29.3 1.0
CB A:TRP94 4.8 28.6 1.0

Chlorine binding site 2 out of 4 in 5i5s

Go back to Chlorine Binding Sites List in 5i5s
Chlorine binding site 2 out of 4 in the X-Ray Crystal Structure at 2.06A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Benzisoxazole 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 2.06A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Benzisoxazole Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:35.0
occ:1.00
 O A:HOH745 3.4 51.2 1.0
O A:HOH768 3.7 51.2 1.0
C1 A:EDO409 3.7 54.3 1.0
O A:HOH571 3.8 16.2 1.0
ND2 A:ASN200 3.8 23.4 1.0
CG A:PRO267 4.0 20.3 1.0
CB A:LEU261 4.1 22.5 1.0
CB A:ASN200 4.2 19.6 1.0
O A:HOH785 4.3 51.7 1.0
CD1 A:LEU261 4.4 22.0 1.0
CD A:PRO267 4.5 19.1 1.0
CG A:ASN200 4.5 21.2 1.0
O1 A:EDO409 4.6 47.2 1.0
O A:LEU261 4.6 24.8 1.0
CG A:LEU261 4.6 22.5 1.0
CB A:PRO267 4.7 18.1 1.0
O A:ILE265 4.8 18.0 1.0
O A:ASN200 4.8 20.5 1.0
O A:HOH697 4.9 49.7 1.0
C2 A:EDO409 4.9 56.5 1.0
CD2 A:LEU261 4.9 21.1 1.0
CA A:LEU261 4.9 22.6 1.0
C A:LEU261 5.0 24.5 1.0
O A:HOH627 5.0 36.0 1.0

Chlorine binding site 3 out of 4 in 5i5s

Go back to Chlorine Binding Sites List in 5i5s
Chlorine binding site 3 out of 4 in the X-Ray Crystal Structure at 2.06A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Benzisoxazole 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 2.06A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Benzisoxazole Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:43.4
occ:1.00
 O B:HOH694 2.5 36.1 1.0
O B:HOH682 2.8 28.5 1.0
O B:HOH735 2.9 48.3 1.0
NE B:ARG92 3.2 21.9 1.0
NH2 B:ARG92 3.4 23.6 1.0
CE3 B:TRP94 3.6 27.5 1.0
CZ B:ARG92 3.8 21.7 1.0
O2 B:EDO408 3.9 53.2 1.0
CB B:ARG92 4.0 25.0 1.0
CZ3 B:TRP94 4.1 28.8 1.0
CG B:ARG92 4.2 25.0 1.0
CG B:LEU95 4.2 26.6 1.0
CD1 B:TRP361 4.2 20.5 1.0
CD B:ARG92 4.3 23.5 1.0
CA B:ARG92 4.3 24.9 1.0
CD1 B:LEU95 4.4 25.6 1.0
CD2 B:LEU95 4.6 28.3 1.0
CD2 B:TRP94 4.7 26.1 1.0
NE1 B:TRP361 4.7 23.1 1.0
O B:HOH780 4.7 54.2 1.0
C2 B:EDO408 4.8 55.5 1.0
CB B:TRP94 4.9 25.7 1.0
O B:ARG92 4.9 26.9 1.0
C B:ARG92 4.9 26.7 1.0
CA B:TRP361 5.0 25.5 1.0

Chlorine binding site 4 out of 4 in 5i5s

Go back to Chlorine Binding Sites List in 5i5s
Chlorine binding site 4 out of 4 in the X-Ray Crystal Structure at 2.06A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Benzisoxazole 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 2.06A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Benzisoxazole Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:41.5
occ:1.00
 O B:HOH800 3.0 48.3 1.0
O B:HOH766 3.5 42.4 1.0
O B:HOH600 3.5 26.9 1.0
O B:HOH678 3.7 45.2 1.0
ND2 B:ASN200 3.9 23.6 1.0
CB B:LEU261 4.0 25.0 1.0
CG B:PRO267 4.1 21.8 1.0
CB B:ASN200 4.1 23.8 1.0
CD B:PRO267 4.5 21.9 1.0
CD1 B:LEU261 4.5 24.6 1.0
O B:LEU261 4.5 28.6 1.0
CG B:ASN200 4.6 24.7 1.0
CG B:LEU261 4.7 26.5 1.0
CB B:PRO267 4.7 21.1 1.0
O B:ILE265 4.7 21.4 1.0
CD2 B:LEU261 4.8 24.5 1.0
CA B:LEU261 4.9 25.8 1.0
C B:LEU261 4.9 28.3 1.0
O B:HOH633 4.9 36.9 1.0
O B:ASN200 4.9 21.7 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 09:09:29 2024

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