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Chlorine in PDB 5bwv: X-Ray Crystal Structure at 1.86A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor.

Enzymatic activity of X-Ray Crystal Structure at 1.86A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor.

All present enzymatic activity of X-Ray Crystal Structure at 1.86A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor.:
2.6.1.42;

Protein crystallography data

The structure of X-Ray Crystal Structure at 1.86A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor., PDB code: 5bwv 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 / 1.86
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 69.570, 105.936, 108.030, 90.00, 90.00, 90.00
R / Rfree (%) 16 / 21.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Crystal Structure at 1.86A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor. (pdb code 5bwv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the X-Ray Crystal Structure at 1.86A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor., PDB code: 5bwv:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 5bwv

Go back to Chlorine Binding Sites List in 5bwv
Chlorine binding site 1 out of 6 in the X-Ray Crystal Structure at 1.86A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 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 1.86A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:21.6
occ:1.00
 CL1 A:775402 0.0 21.6 1.0
C16 A:775402 1.7 18.1 1.0
C18 A:775402 2.7 18.0 1.0
C15 A:775402 2.7 17.1 1.0
CG2 A:VAL182 3.5 17.1 1.0
CG2 A:VAL320 3.7 14.7 1.0
CG2 A:VAL238 3.8 16.0 1.0
C19 A:775402 3.9 18.5 1.0
C14 A:775402 4.0 18.7 1.0
CB A:VAL238 4.0 15.2 1.0
O A:CYS318 4.1 13.5 1.0
N A:GLY310 4.1 14.3 1.0
CA A:GLY310 4.3 13.3 1.0
CD2 A:LEU184 4.3 17.1 1.0
CB A:CYS318 4.4 20.1 1.0
C13 A:775402 4.5 18.5 1.0
SG A:CYS318 4.6 21.9 1.0
SD A:MET241 4.6 16.0 1.0
CG1 A:VAL238 4.7 18.4 1.0
O A:PRO319 4.8 15.1 1.0
C A:CYS318 4.8 16.3 1.0
CB A:VAL182 4.9 15.9 1.0

Chlorine binding site 2 out of 6 in 5bwv

Go back to Chlorine Binding Sites List in 5bwv
Chlorine binding site 2 out of 6 in the X-Ray Crystal Structure at 1.86A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 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 1.86A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:21.7
occ:1.00
 O A:HOH844 3.2 47.2 1.0
O A:HOH946 3.5 38.6 1.0
CG A:PRO267 3.8 15.3 1.0
O A:HOH874 3.8 49.2 1.0
O A:HOH605 3.9 13.2 1.0
ND2 A:ASN200 3.9 15.9 1.0
CB A:LEU261 4.0 16.2 1.0
CD A:PRO267 4.2 13.8 1.0
CB A:ASN200 4.3 14.0 1.0
CD1 A:LEU261 4.3 18.4 1.0
CB A:PRO267 4.4 14.3 1.0
CG A:LEU261 4.6 17.0 1.0
CG A:ASN200 4.6 14.6 1.0
O A:HOH901 4.7 39.0 1.0
O A:ASN200 4.7 14.1 1.0
O A:ILE265 4.7 13.1 1.0
CD2 A:LEU261 4.8 16.1 1.0
O A:LEU261 4.9 19.5 1.0
O A:HOH695 4.9 33.4 1.0
O A:HOH717 5.0 22.4 1.0
CA A:LEU261 5.0 16.5 1.0

Chlorine binding site 3 out of 6 in 5bwv

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Chlorine binding site 3 out of 6 in the X-Ray Crystal Structure at 1.86A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 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 1.86A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:32.2
occ:1.00
 O A:HOH791 2.4 35.2 1.0
O A:HOH672 2.8 29.6 1.0
O A:HOH809 3.1 38.4 1.0
NE A:ARG92 3.2 19.4 1.0
CE3 A:TRP94 3.5 21.6 1.0
O1 A:EDO415 3.6 55.4 1.0
NH2 A:ARG92 3.6 20.8 1.0
CZ3 A:TRP94 3.8 22.8 1.0
CZ A:ARG92 3.9 19.2 1.0
CB A:ARG92 4.0 18.7 1.0
CG A:ARG92 4.1 19.9 1.0
CD A:ARG92 4.3 19.3 1.0
CG A:LEU95 4.3 19.1 1.0
CD1 A:TRP361 4.3 18.9 1.0
CA A:ARG92 4.3 18.7 1.0
C1 A:EDO415 4.5 51.3 1.0
CD2 A:TRP94 4.5 21.2 1.0
CD1 A:LEU95 4.6 19.1 1.0
CD2 A:LEU95 4.8 21.3 1.0
NE1 A:TRP361 4.8 18.8 1.0
CA A:TRP361 4.9 21.7 1.0
C2 A:EDO415 4.9 48.5 1.0
C A:ARG92 5.0 18.6 1.0
CB A:TRP94 5.0 18.3 1.0

Chlorine binding site 4 out of 6 in 5bwv

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Chlorine binding site 4 out of 6 in the X-Ray Crystal Structure at 1.86A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 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 1.86A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:28.3
occ:1.00
 CL1 B:775402 0.0 28.3 1.0
C16 B:775402 1.7 23.9 1.0
C18 B:775402 2.7 24.3 1.0
C15 B:775402 2.7 23.6 1.0
CG2 B:VAL182 3.5 23.0 1.0
CG2 B:VAL320 3.7 22.0 1.0
CG2 B:VAL238 3.8 20.3 1.0
C19 B:775402 4.0 21.8 1.0
O B:CYS318 4.0 22.6 0.6
C14 B:775402 4.0 21.9 1.0
O B:CYS318 4.1 22.4 0.4
CB B:VAL238 4.1 19.5 1.0
N B:GLY310 4.1 16.2 1.0
CB B:CYS318 4.2 22.4 0.4
CD2 B:LEU184 4.3 26.2 1.0
CA B:GLY310 4.3 16.9 1.0
CB B:CYS318 4.4 22.1 0.6
C13 B:775402 4.5 22.5 1.0
SG B:CYS318 4.7 23.5 0.6
SD B:MET241 4.7 20.0 1.0
C B:CYS318 4.8 22.0 0.6
C B:CYS318 4.8 22.1 0.4
O B:PRO319 4.8 19.3 1.0
CG1 B:VAL238 4.9 22.6 1.0
CB B:VAL182 5.0 24.2 1.0

Chlorine binding site 5 out of 6 in 5bwv

Go back to Chlorine Binding Sites List in 5bwv
Chlorine binding site 5 out of 6 in the X-Ray Crystal Structure at 1.86A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 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 5 of X-Ray Crystal Structure at 1.86A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:20.1
occ:1.00
 O B:HOH903 2.8 46.2 1.0
O B:HOH846 3.5 50.2 1.0
O B:HOH573 3.7 21.4 1.0
ND2 B:ASN200 3.8 21.7 1.0
CG B:PRO267 3.8 18.3 1.0
O B:HOH993 4.0 44.7 1.0
CB B:LEU261 4.1 21.5 1.0
CD B:PRO267 4.2 16.9 1.0
CB B:ASN200 4.2 18.8 1.0
CD1 B:LEU261 4.3 23.6 1.0
CB B:PRO267 4.4 16.5 1.0
CG B:ASN200 4.5 19.9 1.0
CG B:LEU261 4.6 21.8 1.0
O B:ILE265 4.6 18.4 1.0
CD2 B:LEU261 4.7 22.1 1.0
O B:LEU261 4.8 24.9 1.0
O B:ASN200 4.9 16.7 1.0
O B:HOH719 4.9 36.1 1.0

Chlorine binding site 6 out of 6 in 5bwv

Go back to Chlorine Binding Sites List in 5bwv
Chlorine binding site 6 out of 6 in the X-Ray Crystal Structure at 1.86A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A 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 6 of X-Ray Crystal Structure at 1.86A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Pyrazolopyrimidinone Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:34.7
occ:1.00
 O B:HOH970 2.5 30.3 1.0
O B:HOH725 2.9 27.4 1.0
O B:HOH793 3.0 40.5 1.0
NE B:ARG92 3.0 15.3 1.0
CE3 B:TRP94 3.5 20.1 1.0
NH2 B:ARG92 3.6 16.3 1.0
CZ B:ARG92 3.7 15.9 1.0
CB B:ARG92 3.8 16.0 1.0
CZ3 B:TRP94 3.8 20.8 1.0
CG B:ARG92 3.9 15.7 1.0
CD B:ARG92 4.0 15.4 1.0
CD1 B:TRP361 4.1 18.5 1.0
O B:HOH715 4.1 51.2 1.0
CA B:ARG92 4.2 15.6 1.0
CG B:LEU95 4.3 18.2 1.0
CD1 B:LEU95 4.5 19.0 1.0
NE1 B:TRP361 4.7 19.1 1.0
CD2 B:TRP94 4.7 20.1 1.0
CD2 B:LEU95 4.8 20.4 1.0
C B:ARG92 4.8 15.1 1.0
O B:ARG92 4.9 15.2 1.0
CA B:TRP361 4.9 18.3 1.0
CG B:TRP361 4.9 17.4 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 05:46:49 2024

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