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Chlorine 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:

Magnesium (Mg) 1 atom
Potassium (K) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine 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:

Chlorine binding site 1 out of 1 in 4h81

Go back to Chlorine Binding Sites List in 4h81
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl404

b:74.6
occ:1.00
 CL1 A:WJ2404 0.0 74.6 1.0
C02 A:WJ2404 1.7 54.5 1.0
C03 A:WJ2404 2.6 50.3 1.0
C06 A:WJ2404 2.7 53.6 1.0
C07 A:WJ2404 3.1 45.7 1.0
O04 A:WJ2404 3.3 43.2 1.0
CG2 A:ILE170 3.3 39.5 1.0
O05 A:WJ2404 3.3 48.3 1.0
C12 A:WJ2404 3.5 51.0 1.0
CB A:ILE170 3.7 37.6 1.0
C08 A:WJ2404 3.8 46.5 1.0
CD1 A:ILE170 4.0 42.1 1.0
CG A:ARG167 4.1 35.5 1.0
CD1 A:ILE72 4.2 34.0 1.0
CG A:ARG171 4.3 38.6 1.0
CE2 A:TYR99 4.3 42.7 1.0
O A:ARG167 4.4 34.2 1.0
CA A:ARG167 4.4 31.3 1.0
OH A:TYR99 4.4 41.8 1.0
CG1 A:ILE170 4.4 39.9 1.0
C11 A:WJ2404 4.5 51.2 1.0
CB A:ARG167 4.6 29.6 1.0
C09 A:WJ2404 4.8 47.0 1.0
N A:ARG171 4.8 34.0 1.0
ND1 A:HIS132 4.8 38.8 1.0
CZ A:TYR99 4.9 43.1 1.0
C A:ARG167 4.9 37.2 1.0
CA A:ILE170 4.9 33.7 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: Fri Jul 11 16:10:53 2025

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