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Chlorine in PDB 5bwr: 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: 5bwr 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 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 69.165, 106.214, 107.454, 90.00, 90.00, 90.00
R / Rfree (%) 17.3 / 23.5

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 5bwr). 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 2.20A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Fragment and An Internal Aldimine Linked Plp., PDB code: 5bwr:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5bwr

Go back to Chlorine Binding Sites List in 5bwr
Chlorine binding site 1 out of 4 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:57.0
occ:1.00
 O A:HOH654 2.7 43.6 1.0
O A:HOH754 2.8 58.1 1.0
O A:HOH710 3.1 54.1 1.0
NE A:ARG92 3.2 26.8 1.0
CE3 A:TRP94 3.4 41.2 1.0
NH2 A:ARG92 3.5 31.3 1.0
CZ3 A:TRP94 3.8 46.7 1.0
CZ A:ARG92 3.9 27.3 1.0
CB A:ARG92 4.0 26.9 1.0
CD1 A:TRP361 4.1 30.1 1.0
CG A:ARG92 4.2 26.2 1.0
O A:HOH750 4.2 58.8 1.0
CD A:ARG92 4.3 26.6 1.0
CA A:ARG92 4.3 29.4 1.0
CG A:LEU95 4.4 37.5 1.0
CD2 A:TRP94 4.5 38.6 1.0
NE1 A:TRP361 4.6 32.4 1.0
CD2 A:LEU95 4.7 39.9 1.0
CD1 A:LEU95 4.8 37.6 1.0
C A:ARG92 5.0 29.9 1.0
CB A:TRP94 5.0 34.0 1.0

Chlorine binding site 2 out of 4 in 5bwr

Go back to Chlorine Binding Sites List in 5bwr
Chlorine binding site 2 out of 4 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:46.6
occ:1.00
 O A:HOH709 3.6 50.6 1.0
O A:HOH719 3.7 57.6 1.0
ND2 A:ASN200 3.7 33.5 1.0
O A:HOH553 3.9 22.9 1.0
C1 A:EDO407 3.9 51.2 1.0
CB A:LEU261 3.9 28.4 1.0
CG A:PRO267 4.0 24.1 1.0
CB A:ASN200 4.0 24.9 1.0
CD1 A:LEU261 4.3 28.1 1.0
CG A:ASN200 4.4 27.4 1.0
CD A:PRO267 4.5 24.4 1.0
CG A:LEU261 4.6 30.6 1.0
O A:LEU261 4.6 29.5 1.0
O A:ILE265 4.7 23.4 1.0
CB A:PRO267 4.8 23.6 1.0
CA A:LEU261 4.8 26.7 1.0
C A:LEU261 4.9 29.4 1.0
O1 A:EDO407 4.9 53.5 1.0
O A:ASN200 4.9 29.3 1.0
CD2 A:LEU261 4.9 29.3 1.0
C2 A:EDO407 5.0 51.9 1.0

Chlorine binding site 3 out of 4 in 5bwr

Go back to Chlorine Binding Sites List in 5bwr
Chlorine binding site 3 out of 4 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:51.9
occ:1.00
 O B:HOH612 2.4 54.5 1.0
O B:HOH623 2.9 35.1 1.0
NE B:ARG92 3.1 25.3 1.0
CE3 B:TRP94 3.4 38.0 1.0
NH2 B:ARG92 3.7 24.0 1.0
CB B:ARG92 3.7 30.2 1.0
CZ3 B:TRP94 3.8 42.6 1.0
CG B:ARG92 3.9 29.9 1.0
CZ B:ARG92 3.9 24.7 1.0
CD1 B:TRP361 4.1 25.6 1.0
CD B:ARG92 4.1 27.9 1.0
CA B:ARG92 4.1 31.6 1.0
O2 B:EDO409 4.3 66.5 1.0
CG B:LEU95 4.3 33.6 1.0
CD2 B:TRP94 4.5 39.0 1.0
CD1 B:LEU95 4.6 31.6 1.0
O B:HOH679 4.6 52.2 1.0
NE1 B:TRP361 4.6 29.3 1.0
C2 B:EDO409 4.7 65.4 1.0
CD2 B:LEU95 4.7 34.8 1.0
CA B:TRP361 4.8 30.8 1.0
C B:ARG92 4.8 36.3 1.0
O B:ARG92 4.8 34.8 1.0
CG B:TRP361 4.9 24.3 1.0

Chlorine binding site 4 out of 4 in 5bwr

Go back to Chlorine Binding Sites List in 5bwr
Chlorine binding site 4 out of 4 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 4 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:Cl404

b:49.6
occ:1.00
 O B:HOH695 3.4 46.3 1.0
O B:HOH596 3.7 50.9 1.0
ND2 B:ASN200 3.8 34.1 1.0
O B:HOH534 3.9 36.4 1.0
CB B:LEU261 4.1 30.6 1.0
CB B:ASN200 4.1 31.1 1.0
CG B:PRO267 4.1 32.6 1.0
CD B:PRO267 4.2 31.5 1.0
CD1 B:LEU261 4.4 32.3 1.0
CG B:ASN200 4.5 33.8 1.0
CB B:PRO267 4.6 32.1 1.0
O B:LEU261 4.7 33.5 1.0
CG B:LEU261 4.7 31.2 1.0
O B:ILE265 4.7 25.7 1.0
O B:HOH690 4.8 50.7 1.0
O B:HOH602 4.8 49.0 1.0
CD2 B:LEU261 4.9 31.5 1.0
O B:ASN200 4.9 26.7 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 05:46:43 2024

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