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Chlorine in PDB 4xgk: Crystal Strucutre of Udp-Galactopyranose Mutase From Corynebacterium Diphtheriae in Complex with 2-[4-(4-Chlorophenyl)-7-(2-Thienyl)-2- Thia-5,6,8,9-Tetrazabicyclo[4.3.0]Nona-4,7,9-Trien-3-Yl]Acetic

Enzymatic activity of Crystal Strucutre of Udp-Galactopyranose Mutase From Corynebacterium Diphtheriae in Complex with 2-[4-(4-Chlorophenyl)-7-(2-Thienyl)-2- Thia-5,6,8,9-Tetrazabicyclo[4.3.0]Nona-4,7,9-Trien-3-Yl]Acetic

All present enzymatic activity of Crystal Strucutre of Udp-Galactopyranose Mutase From Corynebacterium Diphtheriae in Complex with 2-[4-(4-Chlorophenyl)-7-(2-Thienyl)-2- Thia-5,6,8,9-Tetrazabicyclo[4.3.0]Nona-4,7,9-Trien-3-Yl]Acetic:
5.4.99.9;

Protein crystallography data

The structure of Crystal Strucutre of Udp-Galactopyranose Mutase From Corynebacterium Diphtheriae in Complex with 2-[4-(4-Chlorophenyl)-7-(2-Thienyl)-2- Thia-5,6,8,9-Tetrazabicyclo[4.3.0]Nona-4,7,9-Trien-3-Yl]Acetic, PDB code: 4xgk was solved by K.Wangkanont, A.Heroux, K.T.Forest, L.L.Kiessling, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.77 / 2.65
Space group P 64 2 2
Cell size a, b, c (Å), α, β, γ (°) 179.362, 179.362, 145.236, 90.00, 90.00, 120.00
R / Rfree (%) 18.2 / 22.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Strucutre of Udp-Galactopyranose Mutase From Corynebacterium Diphtheriae in Complex with 2-[4-(4-Chlorophenyl)-7-(2-Thienyl)-2- Thia-5,6,8,9-Tetrazabicyclo[4.3.0]Nona-4,7,9-Trien-3-Yl]Acetic (pdb code 4xgk). 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 Strucutre of Udp-Galactopyranose Mutase From Corynebacterium Diphtheriae in Complex with 2-[4-(4-Chlorophenyl)-7-(2-Thienyl)-2- Thia-5,6,8,9-Tetrazabicyclo[4.3.0]Nona-4,7,9-Trien-3-Yl]Acetic, PDB code: 4xgk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4xgk

Go back to Chlorine Binding Sites List in 4xgk
Chlorine binding site 1 out of 2 in the Crystal Strucutre of Udp-Galactopyranose Mutase From Corynebacterium Diphtheriae in Complex with 2-[4-(4-Chlorophenyl)-7-(2-Thienyl)-2- Thia-5,6,8,9-Tetrazabicyclo[4.3.0]Nona-4,7,9-Trien-3-Yl]Acetic


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Strucutre of Udp-Galactopyranose Mutase From Corynebacterium Diphtheriae in Complex with 2-[4-(4-Chlorophenyl)-7-(2-Thienyl)-2- Thia-5,6,8,9-Tetrazabicyclo[4.3.0]Nona-4,7,9-Trien-3-Yl]Acetic within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:0.8
occ:0.81
 CL23 A:40K402 0.0 0.8 0.8
C22 A:40K402 1.7 96.0 0.8
C21 A:40K402 2.7 92.1 0.8
C24 A:40K402 2.7 98.4 0.8
OG A:SER315 3.1 73.5 1.0
O A:GLN161 3.3 81.5 1.0
CB A:SER315 3.8 71.0 1.0
CD2 A:TYR326 3.9 76.9 1.0
C A:GLN161 3.9 79.0 1.0
CB A:GLN161 3.9 73.6 1.0
C20 A:40K402 4.0 93.2 0.8
CA A:GLN161 4.0 77.0 1.0
C25 A:40K402 4.0 98.6 0.8
CB A:ARG257 4.2 71.1 1.0
CE2 A:TYR326 4.3 80.0 1.0
CG A:ARG257 4.3 74.2 1.0
NE2 A:GLN161 4.3 93.3 1.0
CD2 A:LEU259 4.4 65.6 1.0
C19 A:40K402 4.5 97.9 0.8
CD A:GLN161 4.6 96.6 1.0
CG A:GLN161 4.6 84.5 1.0
NE A:ARG257 4.7 84.5 1.0
CG A:TYR326 4.8 78.6 1.0
CZ3 A:TRP162 4.8 92.9 1.0
CA A:SER315 4.8 66.0 1.0
CE3 A:TRP162 4.9 99.0 1.0

Chlorine binding site 2 out of 2 in 4xgk

Go back to Chlorine Binding Sites List in 4xgk
Chlorine binding site 2 out of 2 in the Crystal Strucutre of Udp-Galactopyranose Mutase From Corynebacterium Diphtheriae in Complex with 2-[4-(4-Chlorophenyl)-7-(2-Thienyl)-2- Thia-5,6,8,9-Tetrazabicyclo[4.3.0]Nona-4,7,9-Trien-3-Yl]Acetic


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Strucutre of Udp-Galactopyranose Mutase From Corynebacterium Diphtheriae in Complex with 2-[4-(4-Chlorophenyl)-7-(2-Thienyl)-2- Thia-5,6,8,9-Tetrazabicyclo[4.3.0]Nona-4,7,9-Trien-3-Yl]Acetic within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:88.3
occ:0.87
 CL23 B:40K402 0.0 88.3 0.9
C22 B:40K402 1.7 91.8 0.9
C24 B:40K402 2.7 95.2 0.9
C21 B:40K402 2.7 86.7 0.9
OG B:SER315 2.9 74.3 1.0
O B:GLN161 3.2 77.5 1.0
CB B:GLN161 3.6 76.9 1.0
CB B:SER315 3.6 72.9 1.0
CA B:GLN161 3.8 76.2 1.0
C B:GLN161 3.8 76.7 1.0
CD2 B:LEU259 3.9 77.4 1.0
C20 B:40K402 4.0 88.6 0.9
C25 B:40K402 4.0 97.7 0.9
CD2 B:TYR326 4.2 91.1 1.0
CB B:ARG257 4.2 69.1 1.0
CG B:GLN161 4.2 84.5 1.0
CE2 B:TYR326 4.4 86.5 1.0
CG B:ARG257 4.4 73.7 1.0
C19 B:40K402 4.5 95.2 0.9
NE B:ARG257 4.5 70.1 1.0
CD B:GLN161 4.5 87.5 1.0
CA B:SER315 4.8 74.4 1.0
CG B:LEU259 4.9 80.0 1.0
NE2 B:GLN161 4.9 86.0 1.0
OE1 B:GLN161 4.9 96.3 1.0

Reference:

V.A.Kincaid, N.London, K.Wangkanont, D.A.Wesener, S.A.Marcus, A.Heroux, L.Nedyalkova, A.M.Talaat, K.T.Forest, B.K.Shoichet, L.L.Kiessling. Virtual Screening For Udp-Galactopyranose Mutase Ligands Identifies A New Class of Antimycobacterial Agents. Acs Chem.Biol. V. 10 2209 2015.
ISSN: ESSN 1554-8937
PubMed: 26214585
DOI: 10.1021/ACSCHEMBIO.5B00370
Page generated: Fri Jul 26 03:27:53 2024

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