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Magnesium in PDB 4h81: Crystal Structure of Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase/(R)-2-Chloro-3-Phenylpropanoic Acid Complex with Adp

Enzymatic activity of Crystal Structure of Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase/(R)-2-Chloro-3-Phenylpropanoic Acid Complex with Adp

All present enzymatic activity of Crystal Structure of Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase/(R)-2-Chloro-3-Phenylpropanoic Acid Complex with Adp:
2.7.11.4;

Protein crystallography data

The structure of Crystal Structure of Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase/(R)-2-Chloro-3-Phenylpropanoic Acid Complex with Adp, PDB code: 4h81 was solved by S.C.Tso, J.L.Chuang, W.J.Gui, R.M.Wynn, J.Li, D.T.Chuang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.57 / 2.05
Space group P 42 21 2
Cell size a, b, c (Å), α, β, γ (°) 128.295, 128.295, 73.961, 90.00, 90.00, 90.00
R / Rfree (%) 20.7 / 23.5

Other elements in 4h81:

The structure of Crystal Structure of Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase/(R)-2-Chloro-3-Phenylpropanoic Acid Complex with Adp also contains other interesting chemical elements:

Potassium (K) 1 atom
Chlorine (Cl) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase/(R)-2-Chloro-3-Phenylpropanoic Acid Complex with Adp (pdb code 4h81). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase/(R)-2-Chloro-3-Phenylpropanoic Acid Complex with Adp, PDB code: 4h81:

Magnesium binding site 1 out of 1 in 4h81

Go back to Magnesium Binding Sites List in 4h81
Magnesium binding site 1 out of 1 in the Crystal Structure of Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase/(R)-2-Chloro-3-Phenylpropanoic Acid Complex with Adp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase/(R)-2-Chloro-3-Phenylpropanoic Acid Complex with Adp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg402

b:42.1
occ:1.00
 O1A A:ADP401 2.1 35.6 1.0
O1B A:ADP401 2.2 43.5 1.0
O A:HOH593 2.2 33.8 1.0
O A:HOH501 2.3 38.7 1.0
OD1 A:ASN249 2.3 34.5 1.0
O A:HOH588 2.4 41.6 1.0
PA A:ADP401 3.1 36.0 1.0
PB A:ADP401 3.1 40.9 1.0
CG A:ASN249 3.2 32.9 1.0
O3A A:ADP401 3.2 39.5 1.0
ND2 A:ASN249 3.4 30.4 1.0
O3B A:ADP401 3.6 42.4 1.0
O A:HOH537 3.9 38.1 1.0
O5' A:ADP401 4.0 39.5 1.0
OE1 A:GLU245 4.0 41.3 1.0
CA A:GLY339 4.2 30.2 1.0
O2A A:ADP401 4.3 33.7 1.0
O A:GLU245 4.3 34.9 1.0
N A:GLY339 4.5 36.0 1.0
O2B A:ADP401 4.5 43.0 1.0
CB A:ASN249 4.6 29.3 1.0
N A:GLY335 4.9 93.0 1.0
N A:ASN249 5.0 31.6 1.0
CA A:ASN249 5.0 31.1 1.0

Reference:

S.C.Tso, X.Qi, W.J.Gui, J.L.Chuang, L.K.Morlock, A.L.Wallace, K.Ahmed, S.Laxman, P.M.Campeau, B.H.Lee, S.M.Hutson, B.P.Tu, N.S.Williams, U.K.Tambar, R.M.Wynn, D.T.Chuang. Structure-Based Design and Mechanisms of Allosteric Inhibitors For Mitochondrial Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase. Proc.Natl.Acad.Sci.Usa V. 110 9728 2013.
ISSN: ESSN 1091-6490
PubMed: 23716694
DOI: 10.1073/PNAS.1303220110
Page generated: Mon Aug 11 13:46:58 2025

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