Chlorine in PDB 4ali: Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P1)

All present enzymatic activity of Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P1):
1.3.1.10;

The structure of Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P1), PDB code: 4ali was solved by J.Schiebel, A.Chang, P.J.Tonge, C.Kisker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.47 / 2.10
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	89.960, 94.810, 94.880, 98.13, 111.98, 97.25
R / Rfree (%)	14.881 / 19.745

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 24;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P1) (pdb code 4ali). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 24 binding sites of Chlorine where determined in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P1), PDB code: 4ali:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 24 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P1)


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 S. Aureus Fabi in Complex with Nadp and Triclosan (P1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1258 b:26.9 occ:1.00 CL14 A:TCL1258 0.0 26.9 1.0 C2 A:TCL1258 1.8 24.2 1.0 C1 A:TCL1258 2.8 24.4 1.0 C3 A:TCL1258 2.8 22.1 1.0 CZ A:TYR147 3.5 22.2 1.0 CE1 A:TYR147 3.6 14.6 1.0 O7N A:NAP1257 3.6 27.9 1.0 CE1 A:PHE204 3.7 19.1 1.0 CE2 A:TYR147 3.8 17.0 1.0 OH A:TYR147 3.9 23.3 1.0 CD1 A:TYR147 4.0 17.3 1.0 C6 A:TCL1258 4.0 20.4 1.0 C4 A:TCL1258 4.1 22.0 1.0 CB A:PRO192 4.1 21.2 1.0 CD1 A:PHE204 4.1 23.9 1.0 CD2 A:TYR147 4.2 16.1 1.0 CA A:PRO192 4.2 21.8 1.0 C4N A:NAP1257 4.2 19.7 1.0 CG A:TYR147 4.3 14.6 1.0 C7N A:NAP1257 4.4 21.1 1.0 C3N A:NAP1257 4.5 23.5 1.0 C5 A:TCL1258 4.6 24.9 1.0 CG2 A:VAL201 4.6 27.4 1.0 CG1 A:VAL201 4.8 26.3 1.0 CD1 A:ILE207 4.8 35.3 1.0 CE1 A:TYR157 4.9 17.4 1.0 CG2 A:ILE207 5.0 26.0 1.0 CZ A:PHE204 5.0 18.1 1.0 N A:PRO192 5.0 21.8 1.0

Chlorine binding site 2 out of 24 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P1)


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 S. Aureus Fabi in Complex with Nadp and Triclosan (P1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1258 b:39.1 occ:1.00 CL15 A:TCL1258 0.0 39.1 1.0 C11 A:TCL1258 1.8 28.5 1.0 C10 A:TCL1258 2.7 30.2 1.0 C12 A:TCL1258 2.8 27.3 1.0 N A:ALA97 3.0 20.9 1.0 O A:ALA97 3.2 21.2 1.0 CD1 A:LEU102 3.6 17.2 0.3 CD1 A:LEU102 3.8 14.4 0.7 C A:PHE96 3.8 19.8 1.0 CA A:ALA97 3.9 20.6 1.0 CE A:MET160 3.9 28.1 1.0 CA A:PHE96 3.9 19.8 1.0 C A:ALA97 3.9 20.7 1.0 C9 A:TCL1258 4.0 26.9 1.0 O A:HOH2089 4.0 26.6 1.0 C13 A:TCL1258 4.0 28.3 1.0 CB A:ALA97 4.1 19.5 1.0 C8 A:TCL1258 4.5 26.6 1.0 CD2 A:LEU102 4.6 16.4 0.3 CG A:LEU102 4.6 18.6 0.3 O A:HOH2088 4.7 17.3 1.0 O A:HOH2036 4.7 40.2 1.0 CD1 A:PHE96 4.7 30.5 1.0 N A:PHE96 4.8 18.8 1.0 O A:PHE96 4.8 19.9 1.0 CG A:PHE96 4.9 25.6 1.0

Chlorine binding site 3 out of 24 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P1)


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 S. Aureus Fabi in Complex with Nadp and Triclosan (P1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1258 b:51.3 occ:1.00 CL16 A:TCL1258 0.0 51.3 1.0 C9 A:TCL1258 1.8 26.9 1.0 C10 A:TCL1258 2.7 30.2 1.0 C8 A:TCL1258 2.8 26.6 1.0 O7 A:TCL1258 3.0 25.1 1.0 OG A:SER197 3.2 25.2 1.0 CB A:SER197 3.2 23.4 1.0 O5D A:NAP1257 3.4 22.0 1.0 C3D A:NAP1257 3.4 25.2 1.0 C2D A:NAP1257 3.5 22.4 1.0 O A:ALA95 3.6 21.3 1.0 O A:HOH2088 3.7 17.3 1.0 C5B A:NAP1257 3.7 17.8 1.0 O2D A:NAP1257 3.8 18.5 1.0 CB A:ALA95 3.9 16.3 1.0 O3 A:NAP1257 4.0 25.1 1.0 C11 A:TCL1258 4.0 28.5 1.0 C13 A:TCL1258 4.1 28.3 1.0 N A:ALA95 4.1 20.5 1.0 C A:ALA95 4.1 21.5 1.0 C5D A:NAP1257 4.2 20.3 1.0 CA A:ALA95 4.3 19.8 1.0 PN A:NAP1257 4.3 21.0 1.0 C4D A:NAP1257 4.4 24.7 1.0 C5 A:TCL1258 4.4 24.9 1.0 O3D A:NAP1257 4.4 30.1 1.0 O1N A:NAP1257 4.5 20.7 1.0 O5B A:NAP1257 4.5 26.1 1.0 C12 A:TCL1258 4.5 27.3 1.0 O2A A:NAP1257 4.7 25.3 1.0 PA A:NAP1257 4.8 26.0 1.0 CA A:SER197 4.8 24.9 1.0 C1D A:NAP1257 4.8 22.5 1.0 O4B A:NAP1257 4.9 20.9 1.0 C4B A:NAP1257 5.0 23.5 1.0 O4D A:NAP1257 5.0 26.2 1.0

Chlorine binding site 4 out of 24 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P1)


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 S. Aureus Fabi in Complex with Nadp and Triclosan (P1) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1257 b:27.9 occ:1.00 CL14 B:TCL1257 0.0 27.9 1.0 C2 B:TCL1257 1.8 23.1 1.0 C3 B:TCL1257 2.8 20.7 1.0 C1 B:TCL1257 2.8 25.1 1.0 CZ B:TYR147 3.5 26.4 1.0 CE1 B:TYR147 3.6 19.6 1.0 O7N B:NAP1258 3.7 27.6 1.0 CE1 B:PHE204 3.8 22.3 1.0 CE2 B:TYR147 3.9 21.2 1.0 OH B:TYR147 3.9 27.8 1.0 CD1 B:TYR147 4.0 25.1 1.0 C6 B:TCL1257 4.0 24.5 1.0 C4 B:TCL1257 4.1 23.2 1.0 CB B:PRO192 4.1 28.8 1.0 CD1 B:PHE204 4.1 25.6 1.0 C4N B:NAP1258 4.2 25.6 1.0 CA B:PRO192 4.2 26.5 1.0 CD2 B:TYR147 4.3 22.8 1.0 CG B:TYR147 4.3 23.4 1.0 C7N B:NAP1258 4.4 24.5 1.0 C3N B:NAP1258 4.6 26.1 1.0 C5 B:TCL1257 4.6 26.4 1.0 CG2 B:VAL201 4.7 28.5 1.0 CG1 B:VAL201 4.9 28.2 1.0 CE1 B:TYR157 4.9 21.6 1.0 N B:PRO192 4.9 26.9 1.0 CZ B:PHE204 5.0 22.5 1.0 CG2 B:ILE207 5.0 27.6 1.0 CD1 B:ILE207 5.0 40.5 1.0

Chlorine binding site 5 out of 24 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P1)


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 S. Aureus Fabi in Complex with Nadp and Triclosan (P1) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1257 b:45.0 occ:1.00 CL15 B:TCL1257 0.0 45.0 1.0 C11 B:TCL1257 1.8 35.3 1.0 C10 B:TCL1257 2.7 29.8 1.0 C12 B:TCL1257 2.8 27.4 1.0 O B:ALA97 3.1 23.4 1.0 N B:ALA97 3.2 24.8 1.0 CD1 B:LEU102 3.3 26.2 0.3 CD1 B:LEU102 3.6 28.7 0.7 CE B:MET160 3.9 29.5 1.0 C B:ALA97 4.0 24.2 1.0 C B:PHE96 4.0 24.9 1.0 CA B:ALA97 4.0 23.1 1.0 C9 B:TCL1257 4.0 28.5 1.0 CA B:PHE96 4.1 23.8 1.0 C13 B:TCL1257 4.1 22.4 1.0 CB B:ALA97 4.2 21.5 1.0 CG B:LEU102 4.3 23.5 0.3 CD2 B:LEU102 4.5 22.6 0.3 C8 B:TCL1257 4.6 22.7 1.0 O B:HOH2079 4.6 39.9 1.0 CD1 B:PHE96 4.7 28.9 1.0 CG B:LEU102 4.8 21.6 0.7 O B:HOH2076 4.8 19.5 1.0 N B:PHE96 4.9 24.4 1.0 CG B:PHE96 5.0 28.8 1.0 O B:PHE96 5.0 19.5 1.0

Chlorine binding site 6 out of 24 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P1)


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 S. Aureus Fabi in Complex with Nadp and Triclosan (P1) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1257 b:51.4 occ:1.00 CL16 B:TCL1257 0.0 51.4 1.0 C9 B:TCL1257 1.7 28.5 1.0 C10 B:TCL1257 2.7 29.8 1.0 C8 B:TCL1257 2.7 22.7 1.0 O7 B:TCL1257 3.0 26.8 1.0 O5D B:NAP1258 3.3 27.2 1.0 OG B:SER197 3.3 27.9 1.0 C2D B:NAP1258 3.3 25.2 1.0 CB B:SER197 3.4 24.3 1.0 C3D B:NAP1258 3.4 27.2 1.0 O B:HOH2076 3.6 19.5 1.0 O B:ALA95 3.6 22.1 1.0 O2D B:NAP1258 3.7 22.5 1.0 CB B:ALA95 3.8 20.5 1.0 C11 B:TCL1257 4.0 35.3 1.0 C5B B:NAP1258 4.0 29.9 1.0 C13 B:TCL1257 4.0 22.4 1.0 C B:ALA95 4.1 23.6 1.0 O3 B:NAP1258 4.1 27.8 1.0 N B:ALA95 4.1 22.3 1.0 C5D B:NAP1258 4.2 27.1 1.0 CA B:ALA95 4.2 23.6 1.0 C5 B:TCL1257 4.3 26.4 1.0 C4D B:NAP1258 4.3 28.7 1.0 PN B:NAP1258 4.4 24.3 1.0 O3D B:NAP1258 4.4 26.9 1.0 C12 B:TCL1257 4.5 27.4 1.0 O1N B:NAP1258 4.6 23.3 1.0 O5B B:NAP1258 4.8 32.0 1.0 C1D B:NAP1258 4.8 24.0 1.0 O2A B:NAP1258 4.9 31.4 1.0 CA B:SER197 4.9 25.7 1.0 PA B:NAP1258 4.9 27.7 1.0 O4B B:NAP1258 5.0 24.5 1.0 N B:PHE96 5.0 24.4 1.0

Chlorine binding site 7 out of 24 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P1)


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 S. Aureus Fabi in Complex with Nadp and Triclosan (P1) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1258 b:27.8 occ:1.00 CL14 C:TCL1258 0.0 27.8 1.0 C2 C:TCL1258 1.8 26.5 1.0 C1 C:TCL1258 2.7 29.8 1.0 C3 C:TCL1258 2.8 25.4 1.0 CZ C:TYR147 3.5 22.9 1.0 O7N C:NAP1257 3.5 24.2 1.0 CE1 C:TYR147 3.6 18.2 1.0 CE1 C:PHE204 3.7 21.0 1.0 OH C:TYR147 3.9 19.9 1.0 CE2 C:TYR147 3.9 19.9 1.0 C6 C:TCL1258 4.0 27.4 1.0 CD1 C:TYR147 4.0 18.1 1.0 CD1 C:PHE204 4.0 20.4 1.0 C4 C:TCL1258 4.0 29.4 1.0 CB C:PRO192 4.2 19.8 1.0 CA C:PRO192 4.2 20.9 1.0 CD2 C:TYR147 4.3 19.6 1.0 C4N C:NAP1257 4.3 21.6 1.0 CG C:TYR147 4.3 20.1 1.0 C7N C:NAP1257 4.4 18.9 1.0 C5 C:TCL1258 4.6 29.8 1.0 C3N C:NAP1257 4.6 20.8 1.0 CD1 C:ILE207 4.7 28.9 1.0 CG2 C:VAL201 4.9 24.5 1.0 CZ C:PHE204 4.9 18.7 1.0 N C:PRO192 5.0 19.9 1.0 CG2 C:ILE207 5.0 30.0 1.0 CG1 C:VAL201 5.0 26.9 1.0

Chlorine binding site 8 out of 24 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P1)


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 S. Aureus Fabi in Complex with Nadp and Triclosan (P1) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1258 b:46.7 occ:1.00 CL15 C:TCL1258 0.0 46.7 1.0 C11 C:TCL1258 1.8 42.3 1.0 C10 C:TCL1258 2.7 41.8 1.0 C12 C:TCL1258 2.8 34.9 1.0 O C:ALA97 3.1 26.3 1.0 N C:ALA97 3.2 24.5 1.0 CD1 C:LEU102 3.5 25.8 0.5 CD1 C:LEU102 3.7 27.0 0.5 C C:PHE96 3.9 25.8 1.0 CE C:MET160 4.0 28.8 1.0 C C:ALA97 4.0 26.4 1.0 CA C:PHE96 4.0 23.9 1.0 C9 C:TCL1258 4.0 40.0 1.0 C13 C:TCL1258 4.0 32.6 1.0 CA C:ALA97 4.1 25.0 1.0 O C:HOH2073 4.1 29.0 1.0 CB C:ALA97 4.2 25.3 1.0 C8 C:TCL1258 4.5 30.3 1.0 O C:HOH2072 4.6 23.1 1.0 CD1 C:PHE96 4.6 25.2 1.0 CG C:LEU102 4.7 26.1 0.5 N C:PHE96 4.8 23.2 1.0 CG C:PHE96 4.9 24.9 1.0 CG C:LEU102 5.0 26.9 0.5

Chlorine binding site 9 out of 24 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P1)


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 S. Aureus Fabi in Complex with Nadp and Triclosan (P1) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1258 b:59.5 occ:1.00 CL16 C:TCL1258 0.0 59.5 1.0 C9 C:TCL1258 1.8 40.0 1.0 C10 C:TCL1258 2.7 41.8 1.0 C8 C:TCL1258 2.8 30.3 1.0 O7 C:TCL1258 3.0 29.7 1.0 O5D C:NAP1257 3.3 28.3 1.0 C2D C:NAP1257 3.4 28.2 1.0 CB C:SER197 3.4 26.5 1.0 C3D C:NAP1257 3.4 32.1 1.0 OG C:SER197 3.4 28.5 1.0 O2D C:NAP1257 3.6 20.7 1.0 O C:ALA95 3.7 24.2 1.0 CB C:ALA95 3.8 19.5 1.0 C5B C:NAP1257 3.9 26.1 1.0 O C:HOH2072 3.9 23.1 1.0 O3 C:NAP1257 4.0 30.7 1.0 C11 C:TCL1258 4.0 42.3 1.0 C13 C:TCL1258 4.1 32.6 1.0 C5D C:NAP1257 4.1 28.4 1.0 N C:ALA95 4.2 23.1 1.0 C C:ALA95 4.2 22.9 1.0 PN C:NAP1257 4.3 26.4 1.0 CA C:ALA95 4.3 22.6 1.0 C4D C:NAP1257 4.3 27.7 1.0 C5 C:TCL1258 4.3 29.8 1.0 O1N C:NAP1257 4.5 26.0 1.0 O3D C:NAP1257 4.5 28.9 1.0 C12 C:TCL1258 4.6 34.9 1.0 O5B C:NAP1257 4.6 33.2 1.0 O2A C:NAP1257 4.8 27.1 1.0 C1D C:NAP1257 4.8 23.5 1.0 PA C:NAP1257 4.8 30.0 1.0 CA C:SER197 4.9 25.5 1.0 O4B C:NAP1257 4.9 27.4 1.0 O4D C:NAP1257 5.0 26.2 1.0

Chlorine binding site 10 out of 24 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P1)


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 S. Aureus Fabi in Complex with Nadp and Triclosan (P1) within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1258 b:37.5 occ:1.00 CL14 D:TCL1258 0.0 37.5 1.0 C2 D:TCL1258 1.8 33.3 1.0 C1 D:TCL1258 2.7 33.0 1.0 C3 D:TCL1258 2.7 34.4 1.0 CZ D:TYR147 3.6 31.1 1.0 CE1 D:TYR147 3.7 23.4 1.0 O7N D:NAP1257 3.7 27.5 1.0 CE2 D:TYR147 3.8 31.1 1.0 OH D:TYR147 3.9 29.4 1.0 CE1 D:PHE204 4.0 31.9 1.0 C6 D:TCL1258 4.0 37.3 1.0 C4 D:TCL1258 4.0 35.7 1.0 CD1 D:TYR147 4.1 21.6 1.0 CB D:PRO192 4.1 30.7 1.0 CD1 D:PHE204 4.2 30.5 1.0 C4N D:NAP1257 4.3 22.6 1.0 CD2 D:TYR147 4.3 31.8 1.0 CA D:PRO192 4.3 29.4 1.0 CG D:TYR147 4.4 26.0 1.0 C7N D:NAP1257 4.5 29.2 1.0 C3N D:NAP1257 4.5 29.8 1.0 C5 D:TCL1258 4.6 37.9 1.0 CD1 D:ILE207 4.8 45.3 1.0 CG2 D:VAL201 4.9 39.6 1.0 CG2 D:ILE207 4.9 36.4 1.0 CE1 D:TYR157 4.9 25.1 1.0 CG1 D:VAL201 5.0 38.1 1.0

J.Schiebel, A.Chang, H.Lu, M.V.Baxter, P.J.Tonge, C.Kisker. Staphylococcus Aureus Fabi: Inhibition, Substrate Recognition and Potential Implications For in Vivo Essentiality Structure V. 20 802 2012.
ISSN: ISSN 0969-2126
PubMed: 22579249
DOI: 10.1016/J.STR.2012.03.013