Atomistry » Chlorine » PDB 5m05-5m7z » 5m4m
Atomistry »
  Chlorine »
    PDB 5m05-5m7z »
      5m4m »

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

Last articles

Zn in 9J0N
Zn in 9J0O
Zn in 9J0P
Zn in 9FJX
Zn in 9EKB
Zn in 9C0F
Zn in 9CAH
Zn in 9CH0
Zn in 9CH3
Zn in 9CH1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy