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Bromine in PDB 4mp2: Crystal Structure of Pyruvate Dehydrogenase Kinase Isoform 2 in Complex with Inhibitor PA1

Enzymatic activity of Crystal Structure of Pyruvate Dehydrogenase Kinase Isoform 2 in Complex with Inhibitor PA1

All present enzymatic activity of Crystal Structure of Pyruvate Dehydrogenase Kinase Isoform 2 in Complex with Inhibitor PA1:
2.7.11.2;

Protein crystallography data

The structure of Crystal Structure of Pyruvate Dehydrogenase Kinase Isoform 2 in Complex with Inhibitor PA1, PDB code: 4mp2 was solved by W.J.Gui, S.C.Tso, J.L.Chuang, C.Y.Wu, X.Qi, U.K.Tambar, R.M.Wynn, D.T.Chuang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.93 / 1.75
Space group I 41 2 2
Cell size a, b, c (Å), α, β, γ (°) 110.323, 110.323, 229.523, 90.00, 90.00, 90.00
R / Rfree (%) 20.4 / 21.9

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Pyruvate Dehydrogenase Kinase Isoform 2 in Complex with Inhibitor PA1 (pdb code 4mp2). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Pyruvate Dehydrogenase Kinase Isoform 2 in Complex with Inhibitor PA1, PDB code: 4mp2:

Bromine binding site 1 out of 1 in 4mp2

Go back to Bromine Binding Sites List in 4mp2
Bromine binding site 1 out of 1 in the Crystal Structure of Pyruvate Dehydrogenase Kinase Isoform 2 in Complex with Inhibitor PA1


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Pyruvate Dehydrogenase Kinase Isoform 2 in Complex with Inhibitor PA1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br501

b:72.7
occ:1.00
 BR1 A:PV1501 0.0 72.7 1.0
C14 A:PV1501 1.9 43.3 1.0
C13 A:PV1501 2.9 41.0 1.0
C15 A:PV1501 2.9 45.0 1.0
O3 A:PV1501 2.9 38.6 1.0
CD1 A:LEU330 3.1 36.4 1.0
CD1 A:LEU346 3.4 31.8 1.0
ND2 A:ASN255 3.5 29.8 1.0
CD1 A:LEU303 3.7 33.2 1.0
CG A:LEU330 4.1 39.3 1.0
C10 A:PV1501 4.1 46.1 1.0
C12 A:PV1501 4.2 33.0 1.0
CD2 A:LEU330 4.2 38.0 1.0
CG A:ASN255 4.2 29.7 1.0
CB A:ASN255 4.3 22.2 1.0
CD2 A:LEU346 4.4 24.5 1.0
CG A:LEU346 4.5 26.4 1.0
CG A:LEU303 4.7 33.3 1.0
C11 A:PV1501 4.7 36.5 1.0
CD2 A:LEU303 4.8 39.5 1.0
CB A:LEU303 4.9 30.9 1.0

Reference:

S.C.Tso, X.Qi, W.J.Gui, C.Y.Wu, J.L.Chuang, I.Wernstedt-Asterholm, L.K.Morlock, K.R.Owens, P.E.Scherer, N.S.Williams, U.K.Tambar, R.M.Wynn, D.T.Chuang. Structure-Guided Development of Specific Pyruvate Dehydrogenase Kinase Inhibitors Targeting the Atp-Binding Pocket. J.Biol.Chem. V. 289 4432 2014.
ISSN: ISSN 0021-9258
PubMed: 24356970
DOI: 10.1074/JBC.M113.533885
Page generated: Sat Dec 12 02:21:35 2020

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