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Chlorine in PDB 3uic: Crystal Structure of Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor

Enzymatic activity of Crystal Structure of Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor

All present enzymatic activity of Crystal Structure of Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor:
1.3.1.9;

Protein crystallography data

The structure of Crystal Structure of Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor, PDB code: 3uic was solved by S.Mehboob, B.D.Santarsiero, K.Truong, M.E.Johnson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.99 / 2.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 85.410, 123.461, 203.330, 90.00, 90.02, 90.00
R / Rfree (%) 24.1 / 29.2

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 32;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor (pdb code 3uic). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 32 binding sites of Chlorine where determined in the Crystal Structure of Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor, PDB code: 3uic:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 32 in 3uic

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Chlorine binding site 1 out of 32 in the Crystal Structure of Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor


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 Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl262

b:35.2
occ:1.00
CL8 A:09T262 0.0 35.2 1.0
C7 A:09T262 1.8 30.1 1.0
C2 A:09T262 2.8 32.4 1.0
C6 A:09T262 2.8 24.9 1.0
CL1 A:09T262 3.1 54.0 1.0
CD1 A:ILE200 3.4 22.6 1.0
CG1 A:ILE200 3.6 24.8 1.0
CB A:SER155 3.7 14.7 1.0
CG2 A:ILE200 3.7 27.1 1.0
N A:TYR156 3.8 10.7 1.0
CD1 A:TYR156 3.8 7.4 1.0
CA A:TYR156 3.8 9.0 1.0
C A:SER155 4.0 12.1 1.0
C5 A:09T262 4.0 24.9 1.0
C3 A:09T262 4.1 26.8 1.0
CD2 A:LEU99 4.2 24.6 1.0
CB A:ILE200 4.3 26.4 1.0
O A:SER155 4.3 14.2 1.0
CB A:TYR156 4.3 8.1 1.0
CA A:SER155 4.5 13.0 1.0
CE A:MET206 4.5 24.8 1.0
C4 A:09T262 4.5 25.3 1.0
O A:LEU99 4.5 39.3 1.0
CG A:TYR156 4.6 7.8 1.0
CE1 A:TYR156 4.7 7.1 1.0
O A:PRO154 4.7 15.7 1.0
OG A:SER155 4.8 17.6 1.0
SD A:MET206 4.8 27.0 1.0

Chlorine binding site 2 out of 32 in 3uic

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Chlorine binding site 2 out of 32 in the Crystal Structure of Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor


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 Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl262

b:54.0
occ:1.00
CL1 A:09T262 0.0 54.0 1.0
C2 A:09T262 1.8 32.4 1.0
C7 A:09T262 2.8 30.1 1.0
C3 A:09T262 2.8 26.8 1.0
CL8 A:09T262 3.1 35.2 1.0
O A:PRO154 3.5 15.7 1.0
SD A:MET206 3.6 27.0 1.0
CE A:MET206 3.7 24.8 1.0
CE C:MET256 3.8 26.9 1.0
CB A:TYR156 4.0 8.1 1.0
C4 A:09T262 4.1 25.3 1.0
C6 A:09T262 4.1 24.9 1.0
N A:TYR156 4.1 10.7 1.0
CD1 A:TYR156 4.3 7.4 1.0
CB A:SER155 4.4 14.7 1.0
CA A:TYR156 4.4 9.0 1.0
CG A:TYR156 4.5 7.8 1.0
OH A:TYR146 4.5 12.4 1.0
C5 A:09T262 4.6 24.9 1.0
CE2 A:TYR146 4.6 12.0 1.0
C A:PRO154 4.8 13.7 1.0
CB A:MET153 4.8 20.0 1.0
SD A:MET153 4.9 34.8 1.0
CG A:MET206 4.9 26.3 1.0
C A:SER155 5.0 12.1 1.0

Chlorine binding site 3 out of 32 in 3uic

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Chlorine binding site 3 out of 32 in the Crystal Structure of Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl262

b:56.4
occ:1.00
CL8 B:09T262 0.0 56.4 1.0
C7 B:09T262 1.8 56.1 1.0
C2 B:09T262 2.7 61.7 1.0
C6 B:09T262 2.7 53.3 1.0
CL1 B:09T262 3.1 95.7 1.0
CD1 B:ILE200 3.5 43.0 1.0
CG1 B:ILE200 3.6 47.0 1.0
CD1 B:TYR156 3.6 20.8 1.0
CG2 B:ILE200 3.8 46.8 1.0
CB B:SER155 3.9 30.3 1.0
CA B:TYR156 4.0 21.4 1.0
N B:TYR156 4.0 23.1 1.0
C5 B:09T262 4.0 49.3 1.0
C3 B:09T262 4.0 56.7 1.0
C B:SER155 4.3 26.1 1.0
CB B:TYR156 4.3 21.1 1.0
CB B:ILE200 4.3 47.1 1.0
CD2 B:LEU99 4.4 37.6 1.0
CG B:TYR156 4.4 21.4 1.0
CE1 B:TYR156 4.5 21.9 1.0
C4 B:09T262 4.5 51.4 1.0
O B:SER155 4.6 28.1 1.0
CE B:MET206 4.7 50.5 1.0
SD B:MET206 4.7 45.7 1.0
CA B:SER155 4.8 29.4 1.0
O B:PRO154 4.9 27.1 1.0
O B:LEU99 4.9 52.9 1.0

Chlorine binding site 4 out of 32 in 3uic

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Chlorine binding site 4 out of 32 in the Crystal Structure of Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl262

b:95.7
occ:1.00
CL1 B:09T262 0.0 95.7 1.0
C2 B:09T262 1.8 61.7 1.0
C7 B:09T262 2.8 56.1 1.0
C3 B:09T262 2.9 56.7 1.0
CL8 B:09T262 3.1 56.4 1.0
SD B:MET206 3.3 45.7 1.0
CE D:MET256 3.7 44.2 1.0
CE B:MET206 3.7 50.5 1.0
O B:PRO154 3.8 27.1 1.0
C6 B:09T262 4.1 53.3 1.0
C4 B:09T262 4.1 51.4 1.0
OH B:TYR146 4.3 16.6 1.0
CB B:TYR156 4.5 21.1 1.0
CG B:MET206 4.6 42.0 1.0
CE2 B:TYR146 4.6 13.6 1.0
CD1 B:TYR156 4.6 20.8 1.0
C5 B:09T262 4.7 49.3 1.0
N B:TYR156 4.7 23.1 1.0
CB B:SER155 4.7 30.3 1.0
CZ B:TYR146 4.8 14.8 1.0
CG B:TYR156 4.9 21.4 1.0
CA B:TYR156 5.0 21.4 1.0
SD B:MET153 5.0 44.7 1.0

Chlorine binding site 5 out of 32 in 3uic

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Chlorine binding site 5 out of 32 in the Crystal Structure of Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl262

b:24.0
occ:1.00
CL8 C:09T262 0.0 24.0 1.0
C7 C:09T262 1.8 22.9 1.0
C6 C:09T262 2.7 20.8 1.0
C2 C:09T262 2.7 26.5 1.0
CL1 C:09T262 3.1 49.8 1.0
CD1 C:TYR156 3.7 7.5 1.0
CB C:SER155 3.8 13.0 1.0
N C:TYR156 3.8 10.0 1.0
CG2 C:ILE200 3.9 21.0 1.0
CA C:TYR156 3.9 8.9 1.0
C5 C:09T262 3.9 18.9 1.0
CG1 C:ILE200 3.9 19.2 1.0
CD1 C:ILE200 4.0 18.8 1.0
C3 C:09T262 4.0 25.7 1.0
C C:SER155 4.1 11.8 1.0
CB C:TYR156 4.2 8.1 1.0
SD C:MET206 4.4 31.8 1.0
CG C:TYR156 4.4 7.7 1.0
O C:PRO154 4.4 17.5 1.0
CE C:MET206 4.5 28.1 1.0
CB C:ILE200 4.5 20.5 1.0
C4 C:09T262 4.5 20.0 1.0
CA C:SER155 4.6 12.7 1.0
O C:SER155 4.6 13.5 1.0
CE1 C:TYR156 4.6 7.6 1.0
CD2 C:LEU99 4.9 39.6 1.0
OG C:SER155 4.9 15.6 1.0
C9 C:09T262 5.0 15.0 1.0

Chlorine binding site 6 out of 32 in 3uic

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Chlorine binding site 6 out of 32 in the Crystal Structure of Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl262

b:49.8
occ:1.00
CL1 C:09T262 0.0 49.8 1.0
C2 C:09T262 1.8 26.5 1.0
C7 C:09T262 2.8 22.9 1.0
C3 C:09T262 2.9 25.7 1.0
CL8 C:09T262 3.1 24.0 1.0
OH C:TYR146 3.6 21.1 1.0
SD C:MET206 3.7 31.8 1.0
CE A:MET256 3.8 35.2 1.0
CE2 C:TYR146 4.0 15.5 1.0
C6 C:09T262 4.1 20.8 1.0
C4 C:09T262 4.1 20.0 1.0
CZ C:TYR146 4.2 15.9 1.0
O C:PRO154 4.2 17.5 1.0
CE C:MET206 4.4 28.1 1.0
C5 C:09T262 4.5 18.9 1.0
CG C:MET206 4.6 23.7 1.0
CB C:TYR156 4.6 8.1 1.0
CD1 C:TYR156 4.7 7.5 1.0
SD C:MET153 4.7 28.0 1.0
CE C:MET153 4.7 27.3 1.0
CG C:TYR156 4.9 7.7 1.0
CB C:MET153 4.9 18.8 1.0

Chlorine binding site 7 out of 32 in 3uic

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Chlorine binding site 7 out of 32 in the Crystal Structure of Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl262

b:42.1
occ:1.00
CL8 D:09T262 0.0 42.1 1.0
C7 D:09T262 1.8 41.3 1.0
C6 D:09T262 2.7 37.4 1.0
C2 D:09T262 2.8 48.5 1.0
CL1 D:09T262 3.3 91.4 1.0
CD1 D:TYR156 3.5 17.9 1.0
N D:TYR156 3.9 22.4 1.0
CA D:TYR156 3.9 18.9 1.0
CB D:SER155 3.9 31.1 1.0
CB D:TYR156 4.0 17.5 1.0
C5 D:09T262 4.0 38.3 1.0
CG2 D:ILE200 4.1 45.0 1.0
C3 D:09T262 4.2 44.6 1.0
CG1 D:ILE200 4.2 48.0 1.0
SD D:MET206 4.2 44.2 1.0
CG D:TYR156 4.2 17.7 1.0
CE D:MET206 4.3 35.5 1.0
O D:PRO154 4.3 30.4 1.0
CD1 D:ILE200 4.3 47.6 1.0
C D:SER155 4.3 25.4 1.0
CE1 D:TYR156 4.5 18.4 1.0
C4 D:09T262 4.7 37.5 1.0
CB D:ILE200 4.7 47.7 1.0
CA D:SER155 4.8 29.2 1.0
O D:SER155 4.9 28.0 1.0

Chlorine binding site 8 out of 32 in 3uic

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Chlorine binding site 8 out of 32 in the Crystal Structure of Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl262

b:91.4
occ:1.00
CL1 D:09T262 0.0 91.4 1.0
C2 D:09T262 1.8 48.5 1.0
C7 D:09T262 2.8 41.3 1.0
C3 D:09T262 2.8 44.6 1.0
OH D:TYR146 3.2 22.5 1.0
CL8 D:09T262 3.3 42.1 1.0
SD D:MET206 3.4 44.2 1.0
CE B:MET256 3.6 50.3 1.0
CE2 D:TYR146 3.9 16.6 1.0
CZ D:TYR146 3.9 18.6 1.0
C6 D:09T262 4.0 37.4 1.0
C4 D:09T262 4.1 37.5 1.0
CE D:MET206 4.3 35.5 1.0
CG D:MET206 4.4 36.1 1.0
C5 D:09T262 4.6 38.3 1.0
SD B:MET256 4.6 46.8 1.0
CB D:MET206 4.6 31.6 1.0
O D:HOH388 4.7 17.3 1.0
CE D:MET153 4.7 38.5 1.0
SD D:MET153 4.7 39.5 1.0
O D:PRO154 4.8 30.4 1.0
CD1 D:TYR156 5.0 17.9 1.0

Chlorine binding site 9 out of 32 in 3uic

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Chlorine binding site 9 out of 32 in the Crystal Structure of Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl262

b:58.4
occ:1.00
CL8 E:09T262 0.0 58.4 1.0
C7 E:09T262 1.8 54.0 1.0
C6 E:09T262 2.7 52.3 1.0
C2 E:09T262 2.9 58.1 1.0
CL1 E:09T262 3.5 72.0 1.0
N E:TYR156 3.5 60.6 1.0
CD1 E:TYR156 3.5 59.8 1.0
CA E:TYR156 3.5 54.3 1.0
CD1 E:ILE200 3.6 67.0 1.0
CB E:SER155 3.7 67.5 1.0
C E:SER155 3.7 57.6 1.0
CG1 E:ILE200 3.9 69.8 1.0
CD2 E:LEU99 3.9 77.0 1.0
C5 E:09T262 4.1 48.4 1.0
O E:SER155 4.1 55.0 1.0
CG2 E:ILE200 4.1 77.2 1.0
CB E:TYR156 4.1 57.9 1.0
C3 E:09T262 4.2 53.4 1.0
CG E:TYR156 4.3 59.0 1.0
O E:LEU99 4.4 58.7 1.0
CA E:SER155 4.4 63.5 1.0
CE1 E:TYR156 4.5 63.9 1.0
CB E:ILE200 4.6 76.8 1.0
C4 E:09T262 4.6 47.1 1.0
O E:PRO154 4.7 64.7 1.0
C E:TYR156 4.8 53.2 1.0
OG E:SER155 4.8 74.3 1.0

Chlorine binding site 10 out of 32 in 3uic

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Chlorine binding site 10 out of 32 in the Crystal Structure of Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Fabi, An Enoyl Reductase From F. Tularensis, in Complex with A Novel and Potent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl262

b:72.0
occ:1.00
CL1 E:09T262 0.0 72.0 1.0
C2 E:09T262 1.8 58.1 1.0
C3 E:09T262 2.8 53.4 1.0
C7 E:09T262 2.9 54.0 1.0
O E:PRO154 3.2 64.7 1.0
CL8 E:09T262 3.5 58.4 1.0
SD E:MET206 3.5 72.7 1.0
CE E:MET206 3.7 62.7 1.0
CE G:MET256 3.7 63.7 1.0
N E:TYR156 4.1 60.6 1.0
C6 E:09T262 4.2 52.3 1.0
C4 E:09T262 4.2 47.1 1.0
CB E:TYR156 4.2 57.9 1.0
CB E:SER155 4.3 67.5 1.0
C E:PRO154 4.4 64.6 1.0
CA E:TYR156 4.6 54.3 1.0
C5 E:09T262 4.7 48.4 1.0
CD1 E:TYR156 4.7 59.8 1.0
CB E:MET153 4.7 57.9 1.0
CG E:MET206 4.8 62.7 1.0
OH E:TYR146 4.8 51.8 1.0
CG E:TYR156 4.8 59.0 1.0
CE2 E:TYR146 4.9 47.0 1.0
SD E:MET153 4.9 56.6 1.0
C E:SER155 4.9 57.6 1.0
CA E:SER155 5.0 63.5 1.0

Reference:

S.Mehboob, K.E.Hevener, K.Truong, T.Boci, B.D.Santarsiero, M.E.Johnson. Structural and Enzymatic Analyses Reveal the Binding Mode of A Novel Series of Francisella Tularensis Enoyl Reductase (Fabi) Inhibitors. J.Med.Chem. V. 55 5933 2012.
ISSN: ISSN 0022-2623
PubMed: 22642319
DOI: 10.1021/JM300489V
Page generated: Sat Dec 12 10:15:03 2020

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