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Chlorine in PDB 5bwx: X-Ray Crystal Structure at 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor.

Enzymatic activity of X-Ray Crystal Structure at 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor.

All present enzymatic activity of X-Ray Crystal Structure at 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor.:
2.6.1.42;

Protein crystallography data

The structure of X-Ray Crystal Structure at 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor., PDB code: 5bwx 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 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 69.460, 106.680, 107.920, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 23.8

Other elements in 5bwx:

The structure of X-Ray Crystal Structure at 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor. also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Crystal Structure at 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor. (pdb code 5bwx). 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 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor., PDB code: 5bwx:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5bwx

Go back to Chlorine Binding Sites List in 5bwx
Chlorine binding site 1 out of 4 in the X-Ray Crystal Structure at 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone 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 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:26.2
occ:1.00
 CL1 A:4W4402 0.0 26.2 1.0
C17 A:4W4402 1.7 21.2 1.0
C16 A:4W4402 2.7 22.1 1.0
C19 A:4W4402 2.7 20.1 1.0
CG2 A:VAL238 3.5 17.1 0.6
CG2 A:VAL182 3.6 19.9 1.0
CG1 A:VAL238 3.8 18.8 0.6
CG2 A:VAL320 3.9 20.5 1.0
O A:CYS318 3.9 17.8 0.6
CG2 A:VAL238 3.9 19.7 0.4
C15 A:4W4402 4.0 19.8 1.0
CB A:CYS318 4.0 21.6 0.4
C20 A:4W4402 4.0 18.7 1.0
O A:CYS318 4.1 18.7 0.4
CB A:VAL238 4.1 18.6 0.4
N A:GLY310 4.1 15.2 1.0
CB A:CYS318 4.2 21.9 0.6
CB A:VAL238 4.3 16.7 0.6
CA A:GLY310 4.3 15.3 1.0
CD2 A:LEU184 4.4 18.9 1.0
C14 A:4W4402 4.5 19.5 1.0
SD A:MET241 4.6 18.8 1.0
SG A:CYS318 4.7 23.4 0.6
C A:CYS318 4.7 18.7 0.6
CG1 A:VAL238 4.7 20.0 0.4
C A:CYS318 4.8 19.1 0.4
O A:VAL238 4.9 16.6 0.6
O A:PRO319 4.9 18.8 1.0
CB A:VAL182 4.9 19.9 1.0
CG A:GLN224 4.9 20.6 1.0
SG A:CYS318 5.0 22.4 0.4
O A:VAL238 5.0 17.5 0.4

Chlorine binding site 2 out of 4 in 5bwx

Go back to Chlorine Binding Sites List in 5bwx
Chlorine binding site 2 out of 4 in the X-Ray Crystal Structure at 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone 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 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl416

b:36.2
occ:1.00
 O A:HOH513 2.1 24.3 1.0
O A:HOH874 3.2 42.5 1.0
C1 A:EDO414 3.5 55.2 1.0
C2 A:EDO414 3.6 58.2 1.0
O A:HOH973 3.9 45.4 1.0
CG A:PRO267 3.9 20.5 1.0
O1 A:EDO415 3.9 51.5 1.0
O A:HOH648 4.0 19.5 1.0
O2 A:EDO414 4.0 59.6 1.0
CB A:LEU261 4.0 19.9 1.0
ND2 A:ASN200 4.1 22.5 1.0
O1 A:EDO414 4.2 55.2 1.0
CD1 A:LEU261 4.2 22.3 1.0
CB A:ASN200 4.3 18.2 1.0
CD A:PRO267 4.3 17.0 1.0
CB A:PRO267 4.4 17.7 1.0
CG A:LEU261 4.6 21.1 1.0
O A:HOH717 4.7 56.8 1.0
CG A:ASN200 4.8 18.9 1.0
O A:LEU261 4.8 22.4 1.0
CD2 A:LEU261 4.8 19.9 1.0
O A:ILE265 4.8 17.7 1.0
O A:HOH704 4.8 34.8 1.0
O A:ASN200 4.8 19.2 1.0
C1 A:EDO415 4.9 43.4 1.0
CA A:LEU261 4.9 19.2 1.0

Chlorine binding site 3 out of 4 in 5bwx

Go back to Chlorine Binding Sites List in 5bwx
Chlorine binding site 3 out of 4 in the X-Ray Crystal Structure at 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone 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 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:34.7
occ:1.00
 CL1 B:4W4402 0.0 34.7 1.0
C17 B:4W4402 1.7 29.6 1.0
C19 B:4W4402 2.7 29.8 1.0
C16 B:4W4402 2.7 26.7 1.0
CG2 B:VAL238 3.5 22.3 0.5
CG2 B:VAL182 3.5 31.5 1.0
CG2 B:VAL238 3.7 23.9 0.5
O B:CYS318 3.7 26.1 0.5
CG1 B:VAL238 3.8 23.4 0.5
C20 B:4W4402 3.9 27.5 1.0
C15 B:4W4402 4.0 26.8 1.0
CG2 B:VAL320 4.0 29.1 1.0
CB B:CYS318 4.0 28.9 0.5
O B:CYS318 4.1 26.6 0.5
N B:GLY310 4.2 23.9 1.0
CB B:VAL238 4.3 22.8 0.5
CB B:VAL238 4.3 22.1 0.5
CA B:GLY310 4.3 22.6 1.0
CB B:CYS318 4.4 30.4 0.5
C14 B:4W4402 4.5 26.6 1.0
CD2 B:LEU184 4.5 27.8 1.0
SD B:MET241 4.6 23.3 1.0
SG B:CYS318 4.6 31.9 0.5
C B:CYS318 4.7 27.0 0.5
C B:CYS318 4.7 26.4 0.5
O B:PRO319 4.9 26.9 1.0
CG B:GLN224 4.9 27.8 1.0
O B:VAL238 4.9 22.8 0.5
CB B:VAL182 4.9 35.5 1.0
O B:VAL238 4.9 23.1 0.5

Chlorine binding site 4 out of 4 in 5bwx

Go back to Chlorine Binding Sites List in 5bwx
Chlorine binding site 4 out of 4 in the X-Ray Crystal Structure at 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone 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 1.70A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 4-Chloro-2- Fluoro Substituted Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl408

b:29.8
occ:1.00
 O B:HOH803 3.4 51.3 1.0
O B:HOH556 3.7 23.9 1.0
O B:HOH816 3.7 44.4 1.0
O B:HOH896 3.8 56.4 1.0
ND2 B:ASN200 3.8 24.9 1.0
CB B:LEU261 4.1 26.9 1.0
O B:HOH791 4.1 42.9 1.0
CG B:PRO267 4.2 21.0 1.0
CB B:ASN200 4.2 19.1 1.0
O B:HOH921 4.2 52.9 1.0
CD1 B:LEU261 4.2 29.0 1.0
CD B:PRO267 4.4 19.6 1.0
CB B:PRO267 4.5 19.9 1.0
CG B:ASN200 4.5 21.7 1.0
CG B:LEU261 4.6 26.2 1.0
O B:ILE265 4.7 19.8 1.0
O B:LEU261 4.7 28.3 1.0
CD2 B:LEU261 4.8 27.2 1.0
O B:HOH582 4.8 39.4 1.0
O B:ASN200 4.9 21.1 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 05:47:32 2024

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