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Chlorine in PDB 5bwt: X-Ray Crystal Structure at 2.20A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Fragment and An Internal Aldimine Linked Plp.

Enzymatic activity of X-Ray Crystal Structure at 2.20A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Fragment and An Internal Aldimine Linked Plp.

All present enzymatic activity of X-Ray Crystal Structure at 2.20A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Fragment and An Internal Aldimine Linked Plp.:
2.6.1.42;

Protein crystallography data

The structure of X-Ray Crystal Structure at 2.20A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Fragment and An Internal Aldimine Linked Plp., PDB code: 5bwt 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 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 69.307, 106.628, 108.049, 90.00, 90.00, 90.00
R / Rfree (%) 17.6 / 24.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Crystal Structure at 2.20A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Fragment and An Internal Aldimine Linked Plp. (pdb code 5bwt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the X-Ray Crystal Structure at 2.20A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Fragment and An Internal Aldimine Linked Plp., PDB code: 5bwt:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5bwt

Go back to Chlorine Binding Sites List in 5bwt
Chlorine binding site 1 out of 3 in the X-Ray Crystal Structure at 2.20A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Fragment and An Internal Aldimine Linked Plp.


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 2.20A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Fragment and An Internal Aldimine Linked Plp. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:28.2
occ:1.00
 O A:HOH570 3.7 27.2 1.0
O A:HOH709 3.9 41.9 1.0
ND2 A:ASN200 3.9 24.1 1.0
CB A:LEU261 4.0 20.8 1.0
CG A:PRO267 4.1 19.6 1.0
CB A:ASN200 4.1 22.4 1.0
CD1 A:LEU261 4.3 21.1 1.0
CD A:PRO267 4.5 19.1 1.0
O A:LEU261 4.5 25.4 1.0
CG A:ASN200 4.6 23.4 1.0
CG A:LEU261 4.6 21.6 1.0
CB A:PRO267 4.6 18.1 1.0
O A:ILE265 4.7 16.5 1.0
O A:ASN200 4.8 21.1 1.0
CD2 A:LEU261 4.9 19.7 1.0
O A:HOH596 4.9 36.6 1.0
CA A:LEU261 4.9 22.0 1.0
C A:LEU261 5.0 24.2 1.0

Chlorine binding site 2 out of 3 in 5bwt

Go back to Chlorine Binding Sites List in 5bwt
Chlorine binding site 2 out of 3 in the X-Ray Crystal Structure at 2.20A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Fragment and An Internal Aldimine Linked Plp.


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 2.20A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Fragment and An Internal Aldimine Linked Plp. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:48.2
occ:1.00
 O A:HOH687 2.9 45.4 1.0
O A:HOH717 2.9 45.8 1.0
NE A:ARG92 3.1 23.3 1.0
CE3 A:TRP94 3.3 38.8 1.0
NH2 A:ARG92 3.6 24.3 1.0
CZ3 A:TRP94 3.7 37.3 1.0
CZ A:ARG92 3.8 23.3 1.0
CB A:ARG92 3.9 24.5 1.0
CG A:ARG92 4.0 24.3 1.0
CD1 A:TRP361 4.1 25.6 1.0
CD A:ARG92 4.1 22.4 1.0
CA A:ARG92 4.3 25.0 1.0
CG A:LEU95 4.4 34.6 1.0
CD2 A:TRP94 4.4 35.7 1.0
CD1 A:LEU95 4.5 34.4 1.0
NE1 A:TRP361 4.5 26.4 1.0
CA A:TRP361 4.9 32.4 1.0
CB A:TRP94 4.9 34.1 1.0
CG A:TRP361 4.9 25.7 1.0
C A:ARG92 4.9 26.1 1.0
O A:ARG92 5.0 25.8 1.0
O A:HOH691 5.0 52.2 1.0

Chlorine binding site 3 out of 3 in 5bwt

Go back to Chlorine Binding Sites List in 5bwt
Chlorine binding site 3 out of 3 in the X-Ray Crystal Structure at 2.20A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Fragment and An Internal Aldimine Linked Plp.


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 2.20A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Fragment and An Internal Aldimine Linked Plp. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:34.0
occ:1.00
 O B:HOH775 3.0 45.4 1.0
O B:HOH718 3.2 50.4 1.0
O B:HOH545 3.6 26.8 1.0
ND2 B:ASN200 3.9 26.2 1.0
CB B:LEU261 4.0 30.1 1.0
CG B:PRO267 4.0 27.9 1.0
CB B:ASN200 4.2 26.1 1.0
O B:HOH690 4.2 51.3 1.0
O B:HOH729 4.2 38.8 1.0
CD B:PRO267 4.3 26.1 1.0
CD1 B:LEU261 4.3 28.8 1.0
CB B:PRO267 4.5 25.2 1.0
CG B:ASN200 4.6 27.0 1.0
CG B:LEU261 4.6 30.1 1.0
O B:HOH559 4.6 40.1 1.0
O B:ILE265 4.8 22.8 1.0
CD2 B:LEU261 4.8 27.8 1.0
O B:LEU261 4.8 30.5 1.0
O B:ASN200 4.9 20.0 1.0
CA B:LEU261 5.0 30.5 1.0

Reference:

S.M.Bertrand, N.Ancellin, B.Beaufils, R.P.Bingham, J.A.Borthwick, A.B.Boullay, E.Boursier, P.S.Carter, C.W.Chung, I.Churcher, N.Dodic, M.H.Fouchet, C.Fournier, P.L.Francis, L.A.Gummer, K.Herry, A.Hobbs, C.I.Hobbs, P.Homes, C.Jamieson, E.Nicodeme, S.D.Pickett, I.H.Reid, G.L.Simpson, L.A.Sloan, S.E.Smith, D.O.Somers, C.Spitzfaden, C.J.Suckling, K.Valko, Y.Washio, R.J.Young. The Discovery of in Vivo Active Mitochondrial Branched-Chain Aminotransferase (Bcatm) Inhibitors By Hybridizing Fragment and Hts Hits. J.Med.Chem. V. 58 7140 2015.
ISSN: ISSN 0022-2623
PubMed: 26090771
DOI: 10.1021/ACS.JMEDCHEM.5B00313
Page generated: Fri Jul 26 05:46:45 2024

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