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Chlorine in PDB 5m4m: Application of Off-Rate Screening in the Identification of Novel Pan- Isoform Inhibitors of Pyruvate Dehydrogenase Kinase

Enzymatic activity of Application of Off-Rate Screening in the Identification of Novel Pan- Isoform Inhibitors of Pyruvate Dehydrogenase Kinase

All present enzymatic activity of Application of Off-Rate Screening in the Identification of Novel Pan- Isoform Inhibitors of Pyruvate Dehydrogenase Kinase:
2.7.11.2;

Protein crystallography data

The structure of Application of Off-Rate Screening in the Identification of Novel Pan- Isoform Inhibitors of Pyruvate Dehydrogenase Kinase, PDB code: 5m4m was solved by L.M.Baker, P.Brough, A.Surgenor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.89 / 2.40
Space group P 64
Cell size a, b, c (Å), α, β, γ (°) 108.651, 108.651, 83.657, 90.00, 90.00, 120.00
R / Rfree (%) 21.7 / 26.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Application of Off-Rate Screening in the Identification of Novel Pan- Isoform Inhibitors of Pyruvate Dehydrogenase Kinase (pdb code 5m4m). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Application of Off-Rate Screening in the Identification of Novel Pan- Isoform Inhibitors of Pyruvate Dehydrogenase Kinase, PDB code: 5m4m:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5m4m

Go back to Chlorine Binding Sites List in 5m4m
Chlorine binding site 1 out of 4 in the Application of Off-Rate Screening in the Identification of Novel Pan- Isoform Inhibitors of Pyruvate Dehydrogenase Kinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Application of Off-Rate Screening in the Identification of Novel Pan- Isoform Inhibitors of Pyruvate Dehydrogenase Kinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:67.0
occ:1.00
 CL1 A:TF3402 0.0 67.0 1.0
C2 A:TF3402 1.7 69.5 1.0
C1 A:TF3402 2.6 72.2 1.0
O1 A:TF3402 2.7 67.3 1.0
C4 A:TF3402 2.7 77.0 1.0
CD A:PRO64 3.3 48.3 1.0
ND2 A:ASN142 3.5 58.0 1.0
CD2 A:LEU63 3.7 61.3 1.0
CG A:PRO64 3.7 52.7 1.0
C3 A:TF3402 3.9 77.3 1.0
C7 A:TF3402 4.0 91.8 1.0
C6 A:TF3402 4.1 61.9 1.0
CG A:ASN142 4.2 59.6 1.0
CB A:ASN142 4.3 55.0 1.0
C5 A:TF3402 4.4 83.9 1.0
C11 A:TF3402 4.5 52.4 1.0
N A:PRO64 4.7 49.6 1.0
C8 A:TF3402 4.8 55.8 1.0
CA A:LEU63 4.9 60.0 1.0
O A:HOH603 4.9 47.9 1.0
CG A:LEU63 5.0 62.2 1.0

Chlorine binding site 2 out of 4 in 5m4m

Go back to Chlorine Binding Sites List in 5m4m
Chlorine binding site 2 out of 4 in the Application of Off-Rate Screening in the Identification of Novel Pan- Isoform Inhibitors of Pyruvate Dehydrogenase Kinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Application of Off-Rate Screening in the Identification of Novel Pan- Isoform Inhibitors of Pyruvate Dehydrogenase Kinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:67.4
occ:1.00
 O A:HOH595 2.8 53.1 1.0
O A:HOH566 4.2 49.9 1.0
NH1 A:ARG362 4.2 72.0 1.0
CD2 A:LEU152 4.2 51.4 1.0
CB A:ASP148 4.4 42.9 1.0
CD A:LYS330 4.6 54.5 1.0
CD2 A:LEU327 4.7 46.8 1.0
C A:ASP148 4.8 43.1 1.0
O A:ASP148 4.8 40.7 1.0
CG A:ARG149 4.9 58.3 1.0
N A:ARG149 5.0 51.9 1.0

Chlorine binding site 3 out of 4 in 5m4m

Go back to Chlorine Binding Sites List in 5m4m
Chlorine binding site 3 out of 4 in the Application of Off-Rate Screening in the Identification of Novel Pan- Isoform Inhibitors of Pyruvate Dehydrogenase Kinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Application of Off-Rate Screening in the Identification of Novel Pan- Isoform Inhibitors of Pyruvate Dehydrogenase Kinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:49.3
occ:1.00
 O A:HOH528 3.2 36.2 1.0
O A:LEU338 3.5 45.3 1.0
N A:LEU338 3.8 39.9 1.0
CB A:GLN337 4.2 43.5 1.0
CA A:GLN337 4.3 43.1 1.0
C A:LEU338 4.4 42.1 1.0
CE2 A:PHE296 4.5 44.9 1.0
C A:GLN337 4.6 40.0 1.0
CG2 A:ILE292 4.6 68.4 1.0
CA A:LEU338 4.6 42.9 1.0
CG A:GLN337 4.9 44.1 1.0
NH2 A:ARG326 4.9 61.8 1.0
CB A:LEU338 5.0 45.4 1.0

Chlorine binding site 4 out of 4 in 5m4m

Go back to Chlorine Binding Sites List in 5m4m
Chlorine binding site 4 out of 4 in the Application of Off-Rate Screening in the Identification of Novel Pan- Isoform Inhibitors of Pyruvate Dehydrogenase Kinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Application of Off-Rate Screening in the Identification of Novel Pan- Isoform Inhibitors of Pyruvate Dehydrogenase Kinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:72.5
occ:1.00
 OG A:SER41 3.6 61.9 1.0
CB A:GLN163 3.9 51.2 1.0
CG A:PHE31 4.1 0.1 1.0
CD2 A:PHE31 4.1 0.6 1.0
CB A:PHE31 4.2 0.3 1.0
N A:HIS164 4.3 50.1 1.0
CB A:SER41 4.5 65.8 1.0
CD1 A:PHE31 4.6 0.3 1.0
C A:GLN163 4.7 47.2 1.0
CD1 A:LEU45 4.7 54.1 1.0
CE2 A:PHE31 4.7 0.2 1.0
O A:LEU160 4.7 41.9 1.0
CA A:HIS164 4.8 53.8 1.0
CG A:GLN163 4.8 55.7 1.0
CB A:HIS164 4.9 56.5 1.0
CA A:GLN163 5.0 47.6 1.0

Reference:

P.A.Brough, L.Baker, S.Bedford, K.Brown, S.Chavda, V.Chell, J.D'alessandro, N.G.Davies, B.Davis, L.Le Strat, A.T.Macias, D.Maddox, P.C.Mahon, A.J.Massey, N.Matassova, S.Mckenna, J.W.Meissner, J.D.Moore, J.B.Murray, C.J.Northfield, C.Parry, R.Parsons, S.D.Roughley, T.Shaw, H.Simmonite, S.Stokes, A.Surgenor, E.Stefaniak, A.Robertson, Y.Wang, P.Webb, N.Whitehead, M.Wood. Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem. V. 60 2271 2017.
ISSN: ISSN 1520-4804
PubMed: 28199108
DOI: 10.1021/ACS.JMEDCHEM.6B01478
Page generated: Fri Jul 26 12:26:42 2024

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