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Chlorine in PDB 9rhw: M. Tuberculosis Meets European Lead Factory: Identification and Structural Characterization of Novel RV0183 Inhibitors Using X-Ray Crystallography: ELF1

Enzymatic activity of M. Tuberculosis Meets European Lead Factory: Identification and Structural Characterization of Novel RV0183 Inhibitors Using X-Ray Crystallography: ELF1

All present enzymatic activity of M. Tuberculosis Meets European Lead Factory: Identification and Structural Characterization of Novel RV0183 Inhibitors Using X-Ray Crystallography: ELF1:
3.1.1.23;

Protein crystallography data

The structure of M. Tuberculosis Meets European Lead Factory: Identification and Structural Characterization of Novel RV0183 Inhibitors Using X-Ray Crystallography: ELF1, PDB code: 9rhw was solved by L.Riegler-Berket, L.Goedl, M.Oberer, T.Sagmeister, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.30 / 1.25
Space group P 2 21 21
Cell size a, b, c (Å), α, β, γ (°) 40.485, 82.535, 90.591, 90, 90, 90
R / Rfree (%) 13.9 / 15.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the M. Tuberculosis Meets European Lead Factory: Identification and Structural Characterization of Novel RV0183 Inhibitors Using X-Ray Crystallography: ELF1 (pdb code 9rhw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the M. Tuberculosis Meets European Lead Factory: Identification and Structural Characterization of Novel RV0183 Inhibitors Using X-Ray Crystallography: ELF1, PDB code: 9rhw:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 9rhw

Go back to Chlorine Binding Sites List in 9rhw
Chlorine binding site 1 out of 2 in the M. Tuberculosis Meets European Lead Factory: Identification and Structural Characterization of Novel RV0183 Inhibitors Using X-Ray Crystallography: ELF1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of M. Tuberculosis Meets European Lead Factory: Identification and Structural Characterization of Novel RV0183 Inhibitors Using X-Ray Crystallography: ELF1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:25.9
occ:0.42
 CL1 A:7WW301 0.0 25.9 0.4
C16 A:7WW301 1.7 21.8 0.4
C11 A:7WW301 2.5 20.6 0.6
H12 A:7WW301 2.6 28.2 0.6
C12 A:7WW301 2.6 23.5 0.6
HD11 A:LEU142 2.7 40.2 1.0
C15 A:7WW301 2.7 23.2 0.4
HD12 A:LEU142 2.7 40.2 1.0
C11 A:7WW301 2.7 20.2 0.4
HD13 A:LEU142 2.7 40.2 1.0
H1 A:7WW301 2.8 27.8 0.4
C10 A:7WW301 2.8 13.3 0.6
CD1 A:LEU142 2.9 33.5 1.0
HB3 A:ALA136 2.9 14.9 1.0
H17 A:7WW301 3.0 20.5 0.6
C10 A:7WW301 3.1 16.1 0.4
HD12 A:ILE229 3.1 20.2 1.0
HB1 A:ALA136 3.1 14.9 1.0
HD13 A:ILE229 3.3 20.2 1.0
N1 A:7WW301 3.3 14.4 0.6
N1 A:7WW301 3.4 14.5 0.4
HG12 A:ILE229 3.4 20.8 1.0
C13 A:7WW301 3.4 25.8 0.6
CB A:ALA136 3.5 12.4 1.0
C16 A:7WW301 3.5 23.4 0.6
HD13 A:LEU200 3.5 17.6 0.7
C6 A:7WW301 3.5 17.1 0.6
C9 A:7WW301 3.6 14.6 0.6
CD1 A:ILE229 3.6 16.8 1.0
C5 A:7WW301 3.7 16.2 0.4
C9 A:7WW301 3.7 15.3 0.4
C5 A:7WW301 3.8 16.3 0.6
H19 A:7WW301 3.9 17.5 0.6
H13 A:7WW301 3.9 30.9 0.6
C14 A:7WW301 4.0 28.1 0.4
C12 A:7WW301 4.0 12.4 0.4
CG1 A:ILE229 4.0 17.3 1.0
H16 A:7WW301 4.0 22.8 0.4
C4 A:7WW301 4.0 19.0 0.4
H19 A:7WW301 4.0 18.3 0.4
HA A:ALA136 4.1 13.0 1.0
HB2 A:ALA136 4.2 14.9 1.0
C14 A:7WW301 4.2 24.5 0.6
C15 A:7WW301 4.2 25.3 0.6
N2 A:7WW301 4.3 14.3 0.4
CD1 A:LEU200 4.3 14.7 0.7
HG13 A:ILE229 4.3 20.8 1.0
N2 A:7WW301 4.3 14.2 0.6
C6 A:7WW301 4.3 23.1 0.4
CG A:LEU142 4.3 30.4 1.0
C8 A:7WW301 4.4 11.4 0.6
HA A:ALA139 4.4 17.2 1.0
C8 A:7WW301 4.4 11.8 0.4
HD12 A:LEU200 4.4 17.6 0.7
CA A:ALA136 4.4 10.8 1.0
HD11 A:ILE229 4.5 20.2 1.0
HB1 A:ALA139 4.5 21.3 1.0
C13 A:7WW301 4.5 23.1 0.4
H17 A:7WW301 4.5 27.7 0.4
HD11 A:LEU200 4.5 17.6 0.7
O A:HOH567 4.5 15.1 1.0
CL1 A:7WW301 4.6 49.5 0.6
C7 A:7WW301 4.6 16.6 0.6
H14 A:7WW301 4.7 33.7 0.4
H12 A:7WW301 4.7 14.8 0.4
HG A:LEU142 4.7 36.5 1.0
HB2 A:LEU142 4.8 36.9 1.0
H18 A:7WW301 4.8 19.9 0.6
C3 A:7WW301 4.9 21.9 0.4
HD22 A:LEU142 4.9 40.9 1.0
H14 A:7WW301 5.0 29.4 0.6
HD23 A:LEU142 5.0 40.9 1.0
HB3 A:ALA139 5.0 21.3 1.0

Chlorine binding site 2 out of 2 in 9rhw

Go back to Chlorine Binding Sites List in 9rhw
Chlorine binding site 2 out of 2 in the M. Tuberculosis Meets European Lead Factory: Identification and Structural Characterization of Novel RV0183 Inhibitors Using X-Ray Crystallography: ELF1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of M. Tuberculosis Meets European Lead Factory: Identification and Structural Characterization of Novel RV0183 Inhibitors Using X-Ray Crystallography: ELF1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:49.5
occ:0.58
 CL1 A:7WW301 0.0 49.5 0.6
HD11 A:LEU200 1.7 17.6 0.7
C16 A:7WW301 1.7 23.4 0.6
HD12 A:LEU200 2.1 17.6 0.7
H19 A:7WW301 2.2 18.3 0.4
CD1 A:LEU200 2.2 14.7 0.7
HD11 A:LEU39 2.3 17.6 0.5
H19 A:7WW301 2.4 17.5 0.6
C15 A:7WW301 2.6 25.3 0.6
H1 A:7WW301 2.7 30.4 0.6
HD13 A:LEU200 2.8 17.6 0.7
C11 A:7WW301 2.8 20.6 0.6
C9 A:7WW301 2.8 15.3 0.4
C11 A:7WW301 2.8 20.2 0.4
HG23 A:ILE196 2.9 16.2 1.0
C9 A:7WW301 2.9 14.6 0.6
HB2 A:MET111 2.9 10.9 1.0
HG A:LEU200 2.9 13.2 0.3
C12 A:7WW301 3.0 12.4 0.4
HD13 A:LEU39 3.0 17.6 0.5
C10 A:7WW301 3.0 16.1 0.4
H12 A:7WW301 3.0 14.8 0.4
CD1 A:LEU39 3.1 14.7 0.5
C10 A:7WW301 3.1 13.3 0.6
HG21 A:ILE196 3.1 16.2 1.0
HG3 A:MET111 3.1 12.4 1.0
HB2 A:LEU39 3.2 13.6 0.5
HB2 A:LEU39 3.2 13.2 0.5
CG2 A:ILE196 3.3 13.5 1.0
HG22 A:ILE196 3.4 16.2 1.0
HD22 A:LEU39 3.5 19.9 0.5
CG A:LEU200 3.5 12.4 0.7
HG A:LEU200 3.6 14.9 0.7
CG A:MET111 3.7 10.3 1.0
C16 A:7WW301 3.7 21.8 0.4
CB A:MET111 3.7 9.1 1.0
HD12 A:LEU39 3.8 17.6 0.5
C13 A:7WW301 3.8 23.1 0.4
CG A:LEU200 3.9 11.0 0.3
C14 A:7WW301 3.9 24.5 0.6
CB A:LEU39 4.0 11.3 0.5
CG A:LEU39 4.0 11.8 0.5
SD A:MET111 4.0 12.0 1.0
C12 A:7WW301 4.0 23.5 0.6
HD21 A:LEU200 4.1 14.9 0.3
CB A:LEU39 4.1 11.0 0.5
HD23 A:LEU200 4.1 15.9 0.7
HA A:MET111 4.1 10.4 1.0
C8 A:7WW301 4.1 11.8 0.4
HB2 A:LEU200 4.2 14.2 0.3
HG A:LEU39 4.2 14.2 0.5
HD13 A:LEU39 4.2 18.2 0.5
C8 A:7WW301 4.2 11.4 0.6
H13 A:7WW301 4.2 27.7 0.4
HB3 A:LEU39 4.3 13.2 0.5
HB3 A:LEU39 4.3 13.6 0.5
CD2 A:LEU39 4.3 16.6 0.5
C15 A:7WW301 4.4 23.2 0.4
N1 A:7WW301 4.4 14.5 0.4
CD2 A:LEU200 4.4 12.4 0.3
C14 A:7WW301 4.4 28.1 0.4
N1 A:7WW301 4.4 14.4 0.6
HD23 A:LEU200 4.4 14.9 0.3
HB3 A:MET111 4.4 10.9 1.0
HB2 A:LEU200 4.4 14.6 0.7
CD2 A:LEU200 4.4 13.2 0.7
HD21 A:LEU39 4.4 19.9 0.5
CA A:MET111 4.5 8.7 1.0
C13 A:7WW301 4.5 25.8 0.6
CB A:LEU200 4.5 11.8 0.3
CB A:LEU200 4.6 12.1 0.7
HG2 A:MET111 4.6 12.4 1.0
CL1 A:7WW301 4.6 25.9 0.4
O2 A:7WW301 4.6 10.0 0.4
H14 A:7WW301 4.6 29.4 0.6
CG A:LEU39 4.7 14.8 0.5
HG11 A:VAL192 4.7 22.5 1.0
O2 A:7WW301 4.7 10.1 0.6
HG13 A:VAL192 4.8 22.5 1.0
H12 A:7WW301 4.8 28.2 0.6
HB3 A:LEU200 4.8 14.2 0.3
H A:MET111 4.8 10.5 1.0
CB A:ILE196 4.8 11.8 1.0
HD11 A:LEU200 4.8 13.8 0.3
CD1 A:LEU200 4.8 11.5 0.3
HB3 A:LEU200 4.8 14.6 0.7
H A:LEU39 4.8 11.5 0.5
HD12 A:LEU200 4.9 13.8 0.3
O A:ILE196 4.9 11.3 1.0
HD22 A:LEU200 4.9 15.9 0.7
H A:LEU39 4.9 11.4 0.5
C17 A:7WW301 4.9 11.5 0.4
N2 A:7WW301 4.9 14.2 0.6
CD1 A:LEU39 4.9 15.2 0.5
H17 A:7WW301 4.9 27.7 0.4
C17 A:7WW301 4.9 11.5 0.6
N2 A:7WW301 4.9 14.3 0.4
HB3 A:ALA136 4.9 14.9 1.0
HB A:ILE196 5.0 14.1 1.0

Reference:

L.Riegler-Berket, L.Goedl, M.Oberer, T.Sagmeister. M. Tuberculosis Meets European Lead Factory: Identification and Structural Characterization of Novel RV0183 Inhibitors Using X-Ray Crystallography: ELF1 To Be Published.
Page generated: Sat Aug 23 00:47:00 2025

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