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Chlorine in PDB 4wrh: AKR1C3 Complexed with Breakdown Product of N-(Tert-Butyl)-2-(2-Chloro- 4-(((3-Mercapto-5-Methyl-4H-1,2,4-Triazol-4-Yl)Amino)Methyl)-6- Methoxyphenoxy)Acetamide

Enzymatic activity of AKR1C3 Complexed with Breakdown Product of N-(Tert-Butyl)-2-(2-Chloro- 4-(((3-Mercapto-5-Methyl-4H-1,2,4-Triazol-4-Yl)Amino)Methyl)-6- Methoxyphenoxy)Acetamide

All present enzymatic activity of AKR1C3 Complexed with Breakdown Product of N-(Tert-Butyl)-2-(2-Chloro- 4-(((3-Mercapto-5-Methyl-4H-1,2,4-Triazol-4-Yl)Amino)Methyl)-6- Methoxyphenoxy)Acetamide:
1.1.1.112; 1.1.1.188; 1.1.1.239; 1.1.1.357; 1.1.1.64;

Protein crystallography data

The structure of AKR1C3 Complexed with Breakdown Product of N-(Tert-Butyl)-2-(2-Chloro- 4-(((3-Mercapto-5-Methyl-4H-1,2,4-Triazol-4-Yl)Amino)Methyl)-6- Methoxyphenoxy)Acetamide, PDB code: 4wrh was solved by C.J.Squire, J.U.Flanagan, Y.Yosaatmadja, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 52.89 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.509, 63.503, 95.567, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 18.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the AKR1C3 Complexed with Breakdown Product of N-(Tert-Butyl)-2-(2-Chloro- 4-(((3-Mercapto-5-Methyl-4H-1,2,4-Triazol-4-Yl)Amino)Methyl)-6- Methoxyphenoxy)Acetamide (pdb code 4wrh). 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 AKR1C3 Complexed with Breakdown Product of N-(Tert-Butyl)-2-(2-Chloro- 4-(((3-Mercapto-5-Methyl-4H-1,2,4-Triazol-4-Yl)Amino)Methyl)-6- Methoxyphenoxy)Acetamide, PDB code: 4wrh:

Chlorine binding site 1 out of 1 in 4wrh

Go back to Chlorine Binding Sites List in 4wrh
Chlorine binding site 1 out of 1 in the AKR1C3 Complexed with Breakdown Product of N-(Tert-Butyl)-2-(2-Chloro- 4-(((3-Mercapto-5-Methyl-4H-1,2,4-Triazol-4-Yl)Amino)Methyl)-6- Methoxyphenoxy)Acetamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of AKR1C3 Complexed with Breakdown Product of N-(Tert-Butyl)-2-(2-Chloro- 4-(((3-Mercapto-5-Methyl-4H-1,2,4-Triazol-4-Yl)Amino)Methyl)-6- Methoxyphenoxy)Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:25.3
occ:1.00
 CL1 A:YY2402 0.0 25.3 1.0
CAE A:YY2402 1.7 25.1 1.0
CAF A:YY2402 2.7 24.0 1.0
CAD A:YY2402 2.7 25.0 1.0
OAG A:YY2402 2.8 23.0 1.0
O A:HOH627 3.0 19.4 1.0
CAL A:YY2402 3.5 22.4 1.0
CD1 A:LEU122 3.8 16.4 1.0
CG1 A:VAL137 3.8 20.9 1.0
CE A:MET120 3.9 20.0 1.0
CAA A:YY2402 4.0 25.9 1.0
CD1 A:PHE311 4.0 21.7 1.0
CE1 A:PHE311 4.0 22.1 1.0
CAC A:YY2402 4.0 26.9 1.0
CG2 A:VAL137 4.1 20.7 1.0
CD2 A:LEU122 4.1 17.1 1.0
CH2 A:TRP86 4.2 15.0 1.0
CZ2 A:TRP86 4.3 15.4 1.0
CB A:VAL137 4.3 21.3 1.0
CG A:LEU122 4.3 16.4 1.0
CAB A:YY2402 4.5 26.1 1.0
CAM A:YY2402 4.9 22.8 1.0
OAH A:YY2402 5.0 27.0 1.0
O A:MET120 5.0 16.0 1.0

Reference:

Y.Yosaatmadja, R.-W.Ko, J.U.Flanagan, C.J.Squire. Breakdown Product of N-(Tert-Butyl)-2-(2-Chloro-4-(((3-Mercapto-5-Methyl-4H-1,2, 4-Triazol-4-Yl)Amino)Methyl)-6-Methoxyphenoxy)Acetamide Trapped in Active Site of AKR1C3 To Be Published.
Page generated: Fri Jul 11 22:36:47 2025

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