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Chlorine in PDB 4ksh: Dna Gyrase Atp Binding Domain of Enterococcus Faecalis in Complex with A Small Molecule Inhibitor (7-({4-[(3R)-3-Aminopyrrolidin-1-Yl]-5- Chloro-6-Ethyl-7H-Pyrrolo[2,3-D]Pyrimidin-2-Yl}Sulfanyl)-1,5- Naphthyridin-1(4H)-Ol)

Enzymatic activity of Dna Gyrase Atp Binding Domain of Enterococcus Faecalis in Complex with A Small Molecule Inhibitor (7-({4-[(3R)-3-Aminopyrrolidin-1-Yl]-5- Chloro-6-Ethyl-7H-Pyrrolo[2,3-D]Pyrimidin-2-Yl}Sulfanyl)-1,5- Naphthyridin-1(4H)-Ol)

All present enzymatic activity of Dna Gyrase Atp Binding Domain of Enterococcus Faecalis in Complex with A Small Molecule Inhibitor (7-({4-[(3R)-3-Aminopyrrolidin-1-Yl]-5- Chloro-6-Ethyl-7H-Pyrrolo[2,3-D]Pyrimidin-2-Yl}Sulfanyl)-1,5- Naphthyridin-1(4H)-Ol):
5.99.1.3;

Protein crystallography data

The structure of Dna Gyrase Atp Binding Domain of Enterococcus Faecalis in Complex with A Small Molecule Inhibitor (7-({4-[(3R)-3-Aminopyrrolidin-1-Yl]-5- Chloro-6-Ethyl-7H-Pyrrolo[2,3-D]Pyrimidin-2-Yl}Sulfanyl)-1,5- Naphthyridin-1(4H)-Ol), PDB code: 4ksh was solved by D.C.Bensen, S.Akers-Rodriguez, L.W.Tari, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.16 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 54.830, 58.340, 65.880, 90.00, 90.00, 90.00
R / Rfree (%) 17.1 / 20.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Dna Gyrase Atp Binding Domain of Enterococcus Faecalis in Complex with A Small Molecule Inhibitor (7-({4-[(3R)-3-Aminopyrrolidin-1-Yl]-5- Chloro-6-Ethyl-7H-Pyrrolo[2,3-D]Pyrimidin-2-Yl}Sulfanyl)-1,5- Naphthyridin-1(4H)-Ol) (pdb code 4ksh). 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 Dna Gyrase Atp Binding Domain of Enterococcus Faecalis in Complex with A Small Molecule Inhibitor (7-({4-[(3R)-3-Aminopyrrolidin-1-Yl]-5- Chloro-6-Ethyl-7H-Pyrrolo[2,3-D]Pyrimidin-2-Yl}Sulfanyl)-1,5- Naphthyridin-1(4H)-Ol), PDB code: 4ksh:

Chlorine binding site 1 out of 1 in 4ksh

Go back to Chlorine Binding Sites List in 4ksh
Chlorine binding site 1 out of 1 in the Dna Gyrase Atp Binding Domain of Enterococcus Faecalis in Complex with A Small Molecule Inhibitor (7-({4-[(3R)-3-Aminopyrrolidin-1-Yl]-5- Chloro-6-Ethyl-7H-Pyrrolo[2,3-D]Pyrimidin-2-Yl}Sulfanyl)-1,5- Naphthyridin-1(4H)-Ol)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Dna Gyrase Atp Binding Domain of Enterococcus Faecalis in Complex with A Small Molecule Inhibitor (7-({4-[(3R)-3-Aminopyrrolidin-1-Yl]-5- Chloro-6-Ethyl-7H-Pyrrolo[2,3-D]Pyrimidin-2-Yl}Sulfanyl)-1,5- Naphthyridin-1(4H)-Ol) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:20.3
occ:1.00
 CL8 A:HTT301 0.0 20.3 1.0
C4 A:HTT301 1.8 19.5 1.0
C5 A:HTT301 2.9 19.7 1.0
C3 A:HTT301 2.9 20.0 1.0
C14 A:HTT301 3.1 22.5 1.0
OG A:SER122 3.2 23.4 1.0
CB A:ASN48 3.3 19.7 1.0
C6 A:HTT301 3.4 19.3 1.0
CG A:ASN48 3.6 22.3 1.0
C9 A:HTT301 3.8 20.2 1.0
N13 A:HTT301 3.8 21.4 1.0
ND2 A:ASN48 3.9 23.1 1.0
N1 A:HTT301 4.0 19.1 1.0
OD1 A:ASN48 4.0 23.0 1.0
C2 A:HTT301 4.0 19.8 1.0
CD1 A:ILE80 4.0 20.1 1.0
CB A:SER122 4.4 21.2 1.0
CZ A:PHE97 4.5 19.4 1.0
C15 A:HTT301 4.5 23.3 1.0
CG1 A:VAL96 4.5 21.5 1.0
C7 A:HTT301 4.7 18.9 1.0
CG1 A:ILE80 4.7 19.3 1.0
O A:HOH426 4.7 24.9 1.0
CA A:ASN48 4.8 19.5 1.0
CE1 A:PHE97 4.9 19.6 1.0

Reference:

L.W.Tari, D.C.Bensen, J.Finn. A New Class of Type Iia Topoisomerase Inhibitors with Broad-Spectrum Antibacterial Activity To Be Published.
Page generated: Sat Dec 12 10:51:10 2020

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