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Chlorine in PDB 1uh5: Crystal Structure of Enoyl-Acp Reductase with Triclosan at 2.2ANGSTROMS

Enzymatic activity of Crystal Structure of Enoyl-Acp Reductase with Triclosan at 2.2ANGSTROMS

All present enzymatic activity of Crystal Structure of Enoyl-Acp Reductase with Triclosan at 2.2ANGSTROMS:
1.3.1.9;

Protein crystallography data

The structure of Crystal Structure of Enoyl-Acp Reductase with Triclosan at 2.2ANGSTROMS, PDB code: 1uh5 was solved by P.L.Swarnamukhi, M.Kapoor, N.Surolia, A.Surolia, K.Suguna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 17.21 / 2.20
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 133.016, 133.016, 83.659, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 21.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Enoyl-Acp Reductase with Triclosan at 2.2ANGSTROMS (pdb code 1uh5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Enoyl-Acp Reductase with Triclosan at 2.2ANGSTROMS, PDB code: 1uh5:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 1uh5

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Chlorine binding site 1 out of 6 in the Crystal Structure of Enoyl-Acp Reductase with Triclosan at 2.2ANGSTROMS


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 Enoyl-Acp Reductase with Triclosan at 2.2ANGSTROMS within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:14.4
occ:1.00
 CL14 A:TCL502 0.0 14.4 1.0
C2 A:TCL502 1.7 35.8 1.0
C1 A:TCL502 2.7 37.9 1.0
C3 A:TCL502 2.8 39.0 1.0
CZ A:TYR267 3.5 27.3 1.0
CE2 A:TYR267 3.7 27.5 1.0
CE1 A:TYR267 3.7 26.6 1.0
CE2 A:PHE368 3.8 72.2 1.0
OH A:TYR267 3.8 27.8 1.0
O7N A:NAD501 4.0 46.1 1.0
C6 A:TCL502 4.0 42.8 1.0
C4 A:TCL502 4.1 45.3 1.0
CZ A:PHE368 4.1 72.5 1.0
C4N A:NAD501 4.1 39.2 1.0
CD2 A:TYR267 4.2 26.2 1.0
CD1 A:TYR267 4.2 22.9 1.0
CG A:TYR267 4.4 23.5 1.0
C7N A:NAD501 4.5 47.3 1.0
C5 A:TCL502 4.6 45.6 1.0
CB A:PRO314 4.6 29.9 1.0
CA A:PRO314 4.6 28.6 1.0
C3N A:NAD501 4.8 46.2 1.0
CD2 A:PHE368 4.9 69.2 1.0
CE1 A:TYR277 4.9 26.3 1.0
CD1 A:ILE323 4.9 66.8 1.0

Chlorine binding site 2 out of 6 in 1uh5

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Chlorine binding site 2 out of 6 in the Crystal Structure of Enoyl-Acp Reductase with Triclosan at 2.2ANGSTROMS


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 Enoyl-Acp Reductase with Triclosan at 2.2ANGSTROMS within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:27.0
occ:1.00
 CL15 A:TCL502 0.0 27.0 1.0
C11 A:TCL502 1.7 44.2 1.0
C12 A:TCL502 2.7 45.8 1.0
C10 A:TCL502 2.7 39.2 1.0
N A:ALA219 3.0 33.0 1.0
O A:ALA219 3.6 33.5 1.0
CA A:ASN218 3.6 35.8 1.0
C A:ASN218 3.7 35.0 1.0
CA A:ALA219 3.8 34.0 1.0
CB A:ALA219 3.8 30.0 1.0
ND2 A:ASN218 3.9 37.8 1.0
C13 A:TCL502 4.0 43.4 1.0
C9 A:TCL502 4.1 40.4 1.0
C A:ALA219 4.1 33.8 1.0
CB A:VAL222 4.2 34.7 1.0
CG1 A:VAL222 4.3 34.0 1.0
N A:ASN218 4.3 35.8 1.0
CG2 A:VAL222 4.5 33.0 1.0
O A:ALA217 4.6 34.4 1.0
C8 A:TCL502 4.6 43.7 1.0
CG A:MET281 4.7 30.0 1.0
SD A:MET281 4.7 34.4 1.0
C A:ALA217 4.7 35.4 1.0
O A:ASN218 4.7 37.0 1.0
CG A:ASN218 4.8 42.1 1.0
CB A:ASN218 4.8 35.4 1.0

Chlorine binding site 3 out of 6 in 1uh5

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Chlorine binding site 3 out of 6 in the Crystal Structure of Enoyl-Acp Reductase with Triclosan at 2.2ANGSTROMS


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 Enoyl-Acp Reductase with Triclosan at 2.2ANGSTROMS within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:15.5
occ:1.00
 CL16 A:TCL502 0.0 15.5 1.0
C9 A:TCL502 1.8 40.4 1.0
C10 A:TCL502 2.7 39.2 1.0
C8 A:TCL502 2.8 43.7 1.0
O7 A:TCL502 3.1 42.6 1.0
CB A:ALA319 3.5 58.4 1.0
CB A:ALA217 3.6 34.4 1.0
O5D A:NAD501 3.6 51.6 1.0
O A:ALA217 3.6 34.4 1.0
O3 A:NAD501 3.6 54.9 1.0
C3D A:NAD501 3.7 41.8 1.0
C5B A:NAD501 3.8 54.0 1.0
C2D A:NAD501 3.8 39.8 1.0
C5D A:NAD501 3.9 43.9 1.0
O1A A:NAD501 4.0 60.4 1.0
N A:ALA217 4.0 32.1 1.0
C11 A:TCL502 4.1 44.2 1.0
C13 A:TCL502 4.1 43.4 1.0
C A:ALA217 4.1 35.4 1.0
CA A:ALA217 4.1 33.7 1.0
O2D A:NAD501 4.2 37.9 1.0
PN A:NAD501 4.3 44.1 1.0
O5B A:NAD501 4.4 61.3 1.0
C4D A:NAD501 4.4 45.5 1.0
C5 A:TCL502 4.4 45.6 1.0
O1N A:NAD501 4.6 51.8 1.0
PA A:NAD501 4.6 53.5 1.0
C12 A:TCL502 4.7 45.8 1.0
O3D A:NAD501 4.8 36.3 1.0
C A:LEU216 4.9 32.2 1.0
CA A:ALA319 5.0 58.3 1.0

Chlorine binding site 4 out of 6 in 1uh5

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Chlorine binding site 4 out of 6 in the Crystal Structure of Enoyl-Acp Reductase with Triclosan at 2.2ANGSTROMS


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 Enoyl-Acp Reductase with Triclosan at 2.2ANGSTROMS within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:2.6
occ:1.00
 CL14 B:TCL602 0.0 2.6 1.0
C2 B:TCL602 1.7 23.9 1.0
C1 B:TCL602 2.7 23.1 1.0
C3 B:TCL602 2.8 23.2 1.0
CZ B:TYR267 3.5 25.2 1.0
CE1 B:TYR267 3.7 20.3 1.0
O7N B:NAD601 3.7 26.5 1.0
CE2 B:PHE368 3.8 44.0 1.0
OH B:TYR267 3.8 26.7 1.0
CE2 B:TYR267 3.9 24.9 1.0
CZ B:PHE368 4.0 42.9 1.0
C4N B:NAD601 4.0 23.3 1.0
C6 B:TCL602 4.0 23.1 1.0
C4 B:TCL602 4.1 20.0 1.0
CD1 B:TYR267 4.2 20.6 1.0
CD2 B:TYR267 4.3 23.0 1.0
CG B:TYR267 4.5 18.8 1.0
C7N B:NAD601 4.5 28.4 1.0
CA B:PRO314 4.5 25.5 1.0
CB B:PRO314 4.6 24.7 1.0
C5 B:TCL602 4.6 24.4 1.0
C3N B:NAD601 4.7 27.1 1.0
CD2 B:PHE368 4.9 42.0 1.0
C5N B:NAD601 5.0 24.8 1.0

Chlorine binding site 5 out of 6 in 1uh5

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Chlorine binding site 5 out of 6 in the Crystal Structure of Enoyl-Acp Reductase with Triclosan at 2.2ANGSTROMS


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 Enoyl-Acp Reductase with Triclosan at 2.2ANGSTROMS within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:10.7
occ:1.00
 CL15 B:TCL602 0.0 10.7 1.0
C11 B:TCL602 1.7 26.7 1.0
C12 B:TCL602 2.7 30.1 1.0
C10 B:TCL602 2.8 24.4 1.0
N B:ALA219 3.2 28.9 1.0
CA B:ASN218 3.7 29.9 1.0
O B:ALA219 3.7 30.5 1.0
ND2 B:ASN218 3.7 36.5 1.0
C B:ASN218 3.8 29.7 1.0
CB B:ALA219 3.9 21.6 1.0
CA B:ALA219 4.0 28.8 1.0
CB B:VAL222 4.0 23.1 1.0
C13 B:TCL602 4.0 20.9 1.0
C9 B:TCL602 4.1 21.7 1.0
CG1 B:VAL222 4.1 24.7 1.0
C B:ALA219 4.3 28.2 1.0
CG2 B:VAL222 4.3 23.4 1.0
N B:ASN218 4.4 28.5 1.0
SD B:MET281 4.6 31.4 1.0
C8 B:TCL602 4.6 22.2 1.0
CG B:MET281 4.7 27.3 1.0
CG B:ASN218 4.7 39.3 1.0
O B:ALA217 4.8 27.9 1.0
O B:ASN218 4.8 30.5 1.0
CB B:ASN218 4.8 31.7 1.0
C B:ALA217 4.9 27.9 1.0

Chlorine binding site 6 out of 6 in 1uh5

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Chlorine binding site 6 out of 6 in the Crystal Structure of Enoyl-Acp Reductase with Triclosan at 2.2ANGSTROMS


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 Enoyl-Acp Reductase with Triclosan at 2.2ANGSTROMS within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:2.6
occ:1.00
 CL16 B:TCL602 0.0 2.6 1.0
C9 B:TCL602 1.8 21.7 1.0
C10 B:TCL602 2.7 24.4 1.0
C8 B:TCL602 2.8 22.2 1.0
O7 B:TCL602 3.1 23.4 1.0
CB B:ALA319 3.5 32.5 1.0
O5D B:NAD601 3.6 32.0 1.0
C3D B:NAD601 3.7 28.3 1.0
CB B:ALA217 3.7 22.5 1.0
O3 B:NAD601 3.7 37.4 1.0
O B:ALA217 3.7 27.9 1.0
O B:HOH655 3.7 51.2 1.0
C2D B:NAD601 3.8 27.9 1.0
C5B B:NAD601 3.9 40.0 1.0
C5D B:NAD601 4.0 24.4 1.0
O1A B:NAD601 4.1 43.4 1.0
C11 B:TCL602 4.1 26.7 1.0
N B:ALA217 4.1 26.3 1.0
C13 B:TCL602 4.1 20.9 1.0
O2D B:NAD601 4.2 24.4 1.0
C B:ALA217 4.2 27.9 1.0
CA B:ALA217 4.2 26.4 1.0
PN B:NAD601 4.3 29.3 1.0
C5 B:TCL602 4.4 24.4 1.0
C4D B:NAD601 4.4 31.0 1.0
O5B B:NAD601 4.5 42.4 1.0
O1N B:NAD601 4.5 32.0 1.0
O B:HOH677 4.5 97.4 1.0
C12 B:TCL602 4.7 30.1 1.0
PA B:NAD601 4.7 32.3 1.0
O3D B:NAD601 4.8 28.2 1.0
C B:LEU216 4.9 27.1 1.0
CA B:ALA319 4.9 32.4 1.0

Reference:

L.S.Pidugu, M.Kapoor, N.Surolia, A.Surolia, K.Suguna. Structural Basis For the Variation in Triclosan Affinity to Enoyl Reductases. J.Mol.Biol. V. 343 147 2004.
ISSN: ISSN 0022-2836
PubMed: 15381426
DOI: 10.1016/J.JMB.2004.08.033
Page generated: Sat Dec 12 08:50:47 2020

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