Chlorine in PDB 4e01: Crystal Structure of Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase/3,6-Dichlorobenzo[B]Thiophene-2-Carboxylic Acid Complex with Amppnp

Enzymatic activity of Crystal Structure of Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase/3,6-Dichlorobenzo[B]Thiophene-2-Carboxylic Acid Complex with Amppnp

All present enzymatic activity of Crystal Structure of Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase/3,6-Dichlorobenzo[B]Thiophene-2-Carboxylic Acid Complex with Amppnp:
2.7.11.4;

Protein crystallography data

The structure of Crystal Structure of Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase/3,6-Dichlorobenzo[B]Thiophene-2-Carboxylic Acid Complex with Amppnp, PDB code: 4e01 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) 40.25 / 1.97
Space group P 42 21 2
Cell size a, b, c (Å), α, β, γ (°) 127.277, 127.277, 73.994, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 22

Other elements in 4e01:

The structure of Crystal Structure of Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase/3,6-Dichlorobenzo[B]Thiophene-2-Carboxylic Acid Complex with Amppnp 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/3,6-Dichlorobenzo[B]Thiophene-2-Carboxylic Acid Complex with Amppnp (pdb code 4e01). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase/3,6-Dichlorobenzo[B]Thiophene-2-Carboxylic Acid Complex with Amppnp, PDB code: 4e01:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4e01

Go back to Chlorine Binding Sites List in 4e01
Chlorine binding site 1 out of 2 in the Crystal Structure of Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase/3,6-Dichlorobenzo[B]Thiophene-2-Carboxylic Acid Complex with Amppnp


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/3,6-Dichlorobenzo[B]Thiophene-2-Carboxylic Acid Complex with Amppnp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:42.7
occ:0.86
 CL1 A:0F1401 0.0 42.7 0.9
C2 A:0F1401 1.8 42.0 0.9
C1 A:0F1401 2.7 38.9 0.9
C3 A:0F1401 2.8 32.5 0.9
CD1 A:LEU68 3.6 39.2 1.0
CG2 A:VAL125 3.8 40.5 1.0
CD1 A:LEU128 3.9 43.3 1.0
CA A:VAL125 3.9 41.7 1.0
CG1 A:VAL125 3.9 40.7 1.0
C6 A:0F1401 4.0 41.7 0.9
C4 A:0F1401 4.0 31.6 0.9
CB A:VAL125 4.0 44.5 1.0
CB A:LEU128 4.3 41.2 1.0
CB A:ALA174 4.3 36.6 1.0
CD2 A:LEU106 4.4 44.6 1.0
O A:VAL125 4.4 38.1 1.0
C5 A:0F1401 4.5 33.1 0.9
CD1 A:LEU106 4.5 46.2 1.0
CG A:LEU128 4.7 45.1 1.0
C A:VAL125 4.7 45.0 1.0
N A:VAL125 4.8 44.6 1.0
CG A:LEU106 4.9 48.0 1.0

Chlorine binding site 2 out of 2 in 4e01

Go back to Chlorine Binding Sites List in 4e01
Chlorine binding site 2 out of 2 in the Crystal Structure of Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase/3,6-Dichlorobenzo[B]Thiophene-2-Carboxylic Acid Complex with Amppnp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase/3,6-Dichlorobenzo[B]Thiophene-2-Carboxylic Acid Complex with Amppnp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:40.3
occ:0.86
 CL2 A:0F1401 0.0 40.3 0.9
C8 A:0F1401 1.8 33.3 0.9
C5 A:0F1401 2.9 33.1 0.9
C7 A:0F1401 3.0 40.0 0.9
O2 A:0F1401 3.1 35.8 0.9
C6 A:0F1401 3.3 41.7 0.9
CZ A:TYR99 3.3 42.7 1.0
CE2 A:TYR99 3.3 39.9 1.0
ND1 A:HIS132 3.4 41.1 1.0
C9 A:0F1401 3.5 37.2 0.9
CE1 A:HIS132 3.5 43.9 1.0
OH A:TYR99 3.6 44.5 1.0
CE1 A:TYR99 3.8 40.8 1.0
CD2 A:TYR99 3.8 36.9 1.0
C4 A:0F1401 4.1 31.6 0.9
CD1 A:TYR99 4.2 39.7 1.0
CG A:TYR99 4.3 36.2 1.0
S A:0F1401 4.4 36.6 0.9
CG A:HIS132 4.4 41.1 1.0
CD1 A:ILE170 4.4 40.4 1.0
CG1 A:ILE72 4.4 35.7 1.0
NE2 A:HIS132 4.5 40.1 1.0
CG2 A:ILE170 4.6 32.9 1.0
C1 A:0F1401 4.7 38.9 0.9
CB A:ALA102 4.7 38.9 1.0
O1 A:0F1401 4.7 34.5 0.9
CD1 A:ILE72 4.8 39.3 1.0
CD2 A:HIS132 5.0 37.5 1.0

Reference:

S.C.Tso, J.L.Chuang, W.J.Gui, R.M.Wynn, J.Li, D.T.Chuang. Structures of Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase-Inhibitor Complexes To Be Published.
Page generated: Sat Dec 12 10:33:17 2020

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