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Chlorine in PDB 2wyw: High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form

Enzymatic activity of High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form

All present enzymatic activity of High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form:
1.3.1.10;

Protein crystallography data

The structure of High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form, PDB code: 2wyw was solved by J.M.Otero, A.J.Noel, P.Guardado-Calvo, A.L.Llamas-Saiz, M.J.Van Raaij, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.93 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 57.710, 127.550, 66.500, 90.00, 108.20, 90.00
R / Rfree (%) 15.5 / 19.6

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form (pdb code 2wyw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form, PDB code: 2wyw:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in 2wyw

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Chlorine binding site 1 out of 12 in the High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1261

b:19.4
occ:1.00
 CL14 A:TCL1261 0.0 19.4 1.0
C2 A:TCL1261 1.8 16.5 1.0
C1 A:TCL1261 2.7 14.7 1.0
C3 A:TCL1261 2.7 16.4 1.0
CE A:MET207 3.5 30.8 1.0
O7N A:NAD1260 3.6 15.6 1.0
CE1 A:TYR147 3.7 18.1 1.0
CD1 A:ILE201 3.8 30.9 1.0
CE1 A:PHE204 3.9 26.9 1.0
CZ A:TYR147 3.9 18.9 1.0
C4N A:NAD1260 3.9 10.8 1.0
C6 A:TCL1261 4.0 15.8 1.0
CA A:PRO192 4.0 17.1 1.0
CD1 A:TYR147 4.0 18.3 1.0
C4 A:TCL1261 4.1 17.0 1.0
C7N A:NAD1260 4.2 14.6 1.0
CE2 A:TYR147 4.3 16.9 1.0
CD1 A:PHE204 4.3 26.6 1.0
OH A:TYR147 4.3 24.3 1.0
C3N A:NAD1260 4.3 13.6 1.0
CB A:PRO192 4.3 17.3 1.0
CG A:PRO192 4.4 16.4 1.0
CG A:TYR147 4.4 13.4 1.0
CD2 A:TYR147 4.5 16.6 1.0
C5 A:TCL1261 4.5 15.3 1.0
N A:PRO192 4.6 16.3 1.0
C5N A:NAD1260 4.8 11.5 1.0
CD A:PRO192 4.9 16.9 1.0

Chlorine binding site 2 out of 12 in 2wyw

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Chlorine binding site 2 out of 12 in the High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1261

b:25.7
occ:1.00
 CL15 A:TCL1261 0.0 25.7 1.0
C11 A:TCL1261 1.8 22.7 1.0
C10 A:TCL1261 2.7 20.7 1.0
C12 A:TCL1261 2.8 20.9 1.0
N A:ALA97 3.3 18.8 1.0
O A:ALA97 3.3 20.0 1.0
O A:HOH2100 3.7 34.9 1.0
CB A:SER200 3.8 32.5 1.0
C9 A:TCL1261 4.0 19.9 1.0
CE A:MET160 4.0 16.4 1.0
C13 A:TCL1261 4.0 20.4 1.0
CA A:ALA97 4.1 19.3 1.0
C A:PHE96 4.1 18.3 1.0
CA A:PHE96 4.2 17.5 1.0
C A:ALA97 4.2 19.8 1.0
CB A:ALA97 4.2 19.0 1.0
OG A:SER200 4.3 33.0 1.0
CG A:MET102 4.4 22.9 1.0
C8 A:TCL1261 4.5 18.4 1.0
CD1 A:PHE96 4.5 21.7 1.0
SD A:MET102 4.8 20.2 1.0
O A:SER200 4.9 32.2 1.0
CE A:MET102 4.9 21.7 1.0
N A:PHE96 5.0 16.9 1.0

Chlorine binding site 3 out of 12 in 2wyw

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Chlorine binding site 3 out of 12 in the High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1261

b:19.8
occ:1.00
 CL16 A:TCL1261 0.0 19.8 1.0
C9 A:TCL1261 1.8 19.9 1.0
C10 A:TCL1261 2.7 20.7 1.0
C8 A:TCL1261 2.8 18.4 1.0
O7 A:TCL1261 2.9 16.9 1.0
CB A:ALA197 3.3 25.8 1.0
O A:ALA95 3.4 16.3 1.0
O5D A:NAD1260 3.5 13.9 1.0
CB A:ALA95 3.6 13.9 1.0
C3D A:NAD1260 3.7 14.5 1.0
C2D A:NAD1260 3.7 15.7 1.0
C5B A:NAD1260 3.7 15.3 1.0
O2D A:NAD1260 3.9 14.9 1.0
C A:ALA95 4.0 15.5 1.0
C11 A:TCL1261 4.0 22.7 1.0
O A:HOH2099 4.1 22.0 1.0
O3 A:NAD1260 4.1 14.4 1.0
C13 A:TCL1261 4.1 20.4 1.0
CA A:ALA95 4.2 14.7 1.0
N A:ALA95 4.2 14.8 1.0
C5 A:TCL1261 4.3 15.3 1.0
C5D A:NAD1260 4.4 15.4 1.0
PN A:NAD1260 4.5 13.4 1.0
C12 A:TCL1261 4.6 20.9 1.0
O5B A:NAD1260 4.6 16.2 1.0
C4D A:NAD1260 4.6 15.5 1.0
O3D A:NAD1260 4.6 16.6 1.0
O1A A:NAD1260 4.7 16.9 1.0
CA A:ALA197 4.7 25.4 1.0
O1N A:NAD1260 4.8 16.1 1.0
PA A:NAD1260 4.8 15.7 1.0
O4B A:NAD1260 4.8 17.6 1.0
O A:HOH2200 4.9 31.1 1.0
C4B A:NAD1260 4.9 15.8 1.0
O17 A:TCL1261 5.0 15.2 1.0

Chlorine binding site 4 out of 12 in 2wyw

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Chlorine binding site 4 out of 12 in the High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1260

b:19.9
occ:1.00
 CL14 B:TCL1260 0.0 19.9 1.0
C2 B:TCL1260 1.7 18.2 1.0
C1 B:TCL1260 2.7 18.4 1.0
C3 B:TCL1260 2.7 17.6 1.0
O7N B:NAD1259 3.6 16.3 1.0
CE B:MET207 3.7 20.6 1.0
CD1 B:ILE201 3.8 28.0 1.0
C6 B:TCL1260 3.9 16.2 1.0
CA B:PRO192 4.0 18.1 1.0
C4N B:NAD1259 4.0 15.3 1.0
C4 B:TCL1260 4.0 17.6 1.0
CE1 B:TYR147 4.1 13.9 1.0
CE1 B:PHE204 4.1 22.1 1.0
CB B:PRO192 4.1 18.1 1.0
CG B:PRO192 4.2 18.4 1.0
CZ B:TYR147 4.2 17.5 1.0
C7N B:NAD1259 4.2 15.0 1.0
CD1 B:PHE204 4.3 22.5 1.0
CD1 B:TYR147 4.3 13.4 1.0
C3N B:NAD1259 4.4 15.2 1.0
CE2 B:TYR147 4.5 15.2 1.0
C5 B:TCL1260 4.5 16.4 1.0
N B:PRO192 4.5 17.4 1.0
CG B:TYR147 4.6 14.6 1.0
CD2 B:TYR147 4.6 14.4 1.0
OH B:TYR147 4.7 19.4 1.0
C5N B:NAD1259 4.8 14.3 1.0
CD B:PRO192 4.9 17.5 1.0
CE1 B:TYR157 4.9 19.2 1.0

Chlorine binding site 5 out of 12 in 2wyw

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Chlorine binding site 5 out of 12 in the High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1260

b:24.8
occ:1.00
 CL15 B:TCL1260 0.0 24.8 1.0
C11 B:TCL1260 1.8 22.8 1.0
C10 B:TCL1260 2.7 21.7 1.0
C12 B:TCL1260 2.8 22.0 1.0
N B:ALA97 3.3 19.1 1.0
O B:ALA97 3.4 20.1 1.0
O B:HOH2076 3.6 36.4 1.0
CB B:SER200 3.9 30.3 1.0
C9 B:TCL1260 4.0 20.9 1.0
C13 B:TCL1260 4.0 20.4 1.0
CA B:PHE96 4.1 18.1 1.0
C B:PHE96 4.1 18.6 1.0
CE B:MET160 4.1 17.8 1.0
CA B:ALA97 4.2 19.0 1.0
C B:ALA97 4.2 19.5 1.0
CD1 B:PHE96 4.3 20.6 1.0
OG B:SER200 4.4 32.1 1.0
CB B:ALA97 4.4 18.1 1.0
C8 B:TCL1260 4.5 20.1 1.0
CG B:MET102 4.6 21.9 1.0
CE1 B:PHE96 4.8 21.5 1.0
O B:HOH2075 4.8 24.2 1.0
CG B:PHE96 4.9 19.1 1.0
N B:PHE96 4.9 17.4 1.0
O B:HOH2127 5.0 29.1 1.0

Chlorine binding site 6 out of 12 in 2wyw

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Chlorine binding site 6 out of 12 in the High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1260

b:21.9
occ:1.00
 CL16 B:TCL1260 0.0 21.9 1.0
C9 B:TCL1260 1.8 20.9 1.0
C10 B:TCL1260 2.7 21.7 1.0
C8 B:TCL1260 2.8 20.1 1.0
O7 B:TCL1260 3.0 16.5 1.0
CB B:ALA197 3.2 30.1 1.0
O5D B:NAD1259 3.5 16.9 1.0
CB B:ALA95 3.6 15.4 1.0
C5B B:NAD1259 3.6 18.4 1.0
O B:ALA95 3.6 16.1 1.0
C2D B:NAD1259 3.7 15.7 1.0
C3D B:NAD1259 3.7 16.1 1.0
O B:HOH2075 3.9 24.2 1.0
O2D B:NAD1259 4.0 16.7 1.0
C11 B:TCL1260 4.0 22.8 1.0
O3 B:NAD1259 4.0 17.0 1.0
C B:ALA95 4.1 17.0 1.0
N B:ALA95 4.1 16.5 1.0
C13 B:TCL1260 4.1 20.4 1.0
CA B:ALA95 4.1 16.3 1.0
C5 B:TCL1260 4.3 16.4 1.0
O5B B:NAD1259 4.4 18.5 1.0
PN B:NAD1259 4.4 15.7 1.0
C5D B:NAD1259 4.5 18.3 1.0
C12 B:TCL1260 4.6 22.0 1.0
O1A B:NAD1259 4.6 19.4 1.0
CA B:ALA197 4.6 29.8 1.0
C4D B:NAD1259 4.6 15.4 1.0
O1N B:NAD1259 4.6 17.1 1.0
PA B:NAD1259 4.7 19.0 1.0
O3D B:NAD1259 4.7 16.2 1.0
O4B B:NAD1259 4.8 19.5 1.0
C4B B:NAD1259 4.8 19.6 1.0
O B:HOH2162 4.9 26.2 1.0
O17 B:TCL1260 5.0 16.5 1.0

Chlorine binding site 7 out of 12 in 2wyw

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Chlorine binding site 7 out of 12 in the High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1260

b:18.4
occ:1.00
 CL14 C:TCL1260 0.0 18.4 1.0
C2 C:TCL1260 1.8 18.7 1.0
C1 C:TCL1260 2.7 18.3 1.0
C3 C:TCL1260 2.7 19.4 1.0
O7N C:NAD1259 3.4 15.4 1.0
CE1 C:TYR147 3.7 17.8 1.0
CD1 C:ILE201 3.8 26.0 1.0
CZ C:TYR147 3.8 19.1 1.0
CE1 C:PHE204 3.9 26.1 1.0
C4N C:NAD1259 3.9 16.2 1.0
C6 C:TCL1260 4.0 18.5 1.0
C4 C:TCL1260 4.0 18.3 1.0
CD1 C:TYR147 4.0 18.5 1.0
CA C:PRO192 4.0 16.0 1.0
CE2 C:TYR147 4.2 19.7 1.0
C7N C:NAD1259 4.2 16.7 1.0
CG C:PRO192 4.2 15.5 1.0
CB C:PRO192 4.3 16.9 1.0
C3N C:NAD1259 4.3 15.1 1.0
OH C:TYR147 4.3 21.1 1.0
CD1 C:PHE204 4.4 26.7 1.0
CG C:TYR147 4.4 16.5 1.0
CD2 C:TYR147 4.4 17.4 1.0
C5 C:TCL1260 4.5 18.4 1.0
N C:PRO192 4.5 16.0 1.0
CE C:MET207 4.6 35.1 1.0
C5N C:NAD1259 4.7 15.6 1.0
CD C:PRO192 4.9 15.9 1.0
CE1 C:TYR157 4.9 16.6 1.0

Chlorine binding site 8 out of 12 in 2wyw

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Chlorine binding site 8 out of 12 in the High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1260

b:25.7
occ:1.00
 CL15 C:TCL1260 0.0 25.7 1.0
C11 C:TCL1260 1.8 23.9 1.0
C10 C:TCL1260 2.7 23.3 1.0
C12 C:TCL1260 2.7 22.5 1.0
N C:ALA97 3.3 19.0 1.0
O C:ALA97 3.4 21.1 1.0
CB C:SER200 3.5 26.1 1.0
O C:HOH2088 3.6 31.5 1.0
OG C:SER200 3.9 25.8 1.0
C9 C:TCL1260 4.0 22.8 1.0
C13 C:TCL1260 4.0 22.3 1.0
CE C:MET160 4.1 17.7 1.0
C C:PHE96 4.1 18.5 1.0
CA C:PHE96 4.2 18.2 1.0
CA C:ALA97 4.2 20.0 1.0
C C:ALA97 4.2 20.9 1.0
CB C:ALA97 4.2 18.9 1.0
CG C:MET102 4.3 25.5 1.0
CD1 C:PHE96 4.5 21.2 1.0
C8 C:TCL1260 4.5 21.1 1.0
O C:SER200 4.8 27.1 1.0
SD C:MET102 4.8 22.5 1.0
CA C:SER200 4.9 26.6 1.0
CE C:MET102 4.9 20.4 1.0

Chlorine binding site 9 out of 12 in 2wyw

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Chlorine binding site 9 out of 12 in the High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1260

b:24.4
occ:1.00
 CL16 C:TCL1260 0.0 24.4 1.0
C9 C:TCL1260 1.8 22.8 1.0
C8 C:TCL1260 2.8 21.1 1.0
C10 C:TCL1260 2.8 23.3 1.0
O7 C:TCL1260 2.9 19.6 1.0
CB C:ALA197 3.2 24.6 1.0
O C:ALA95 3.6 18.6 1.0
O5D C:NAD1259 3.6 16.2 1.0
C2D C:NAD1259 3.6 16.8 1.0
C3D C:NAD1259 3.7 16.4 1.0
C5B C:NAD1259 3.7 17.0 1.0
CB C:ALA95 3.7 17.0 1.0
O2D C:NAD1259 3.9 14.2 1.0
O C:HOH2087 3.9 21.7 1.0
C11 C:TCL1260 4.0 23.9 1.0
C C:ALA95 4.1 17.9 1.0
C13 C:TCL1260 4.1 22.3 1.0
O3 C:NAD1259 4.1 16.9 1.0
C5 C:TCL1260 4.2 18.4 1.0
N C:ALA95 4.2 17.0 1.0
CA C:ALA95 4.2 17.8 1.0
C5D C:NAD1259 4.5 14.9 1.0
PN C:NAD1259 4.5 15.4 1.0
O5B C:NAD1259 4.6 15.5 1.0
C12 C:TCL1260 4.6 22.5 1.0
O3D C:NAD1259 4.6 17.3 1.0
CA C:ALA197 4.6 25.0 1.0
C4D C:NAD1259 4.7 16.2 1.0
O1N C:NAD1259 4.7 16.9 1.0
O1A C:NAD1259 4.7 17.2 1.0
PA C:NAD1259 4.8 14.9 1.0
O4B C:NAD1259 4.8 19.3 1.0
C4B C:NAD1259 4.9 17.5 1.0
O17 C:TCL1260 5.0 17.3 1.0
C4 C:TCL1260 5.0 18.3 1.0

Chlorine binding site 10 out of 12 in 2wyw

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Chlorine binding site 10 out of 12 in the High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of High Resolution Structure of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase Nad and Triclosan-Form within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1260

b:19.7
occ:1.00
 CL14 D:TCL1260 0.0 19.7 1.0
C2 D:TCL1260 1.8 18.6 1.0
C1 D:TCL1260 2.7 16.6 1.0
C3 D:TCL1260 2.7 19.2 1.0
O7N D:NAD1259 3.4 19.2 1.0
CE1 D:TYR147 3.7 18.7 1.0
CE1 D:PHE204 3.7 23.4 1.0
C4N D:NAD1259 3.8 16.7 1.0
CD1 D:ILE201 3.9 24.0 1.0
CZ D:TYR147 3.9 19.9 1.0
CD1 D:TYR147 3.9 18.2 1.0
C6 D:TCL1260 4.0 17.9 1.0
C4 D:TCL1260 4.0 20.2 1.0
CA D:PRO192 4.1 19.3 1.0
C7N D:NAD1259 4.1 18.3 1.0
C3N D:NAD1259 4.1 18.5 1.0
CG D:PRO192 4.2 18.9 1.0
CD1 D:PHE204 4.2 24.4 1.0
CE2 D:TYR147 4.4 19.4 1.0
CG D:TYR147 4.4 15.7 1.0
CB D:PRO192 4.4 19.6 1.0
OH D:TYR147 4.4 23.3 1.0
N D:PRO192 4.5 17.7 1.0
C5 D:TCL1260 4.5 18.5 1.0
CD2 D:TYR147 4.6 17.6 1.0
C5N D:NAD1259 4.6 16.2 1.0
CD D:PRO192 4.8 17.9 1.0
CZ D:PHE204 4.8 23.0 1.0

Reference:

J.M.Otero, A.J.Noel, P.Guardado-Calvo, A.L.Llamas-Saiz, W.Wende, B.Schierling, A.Pingoud, M.J.Van Raaij. High-Resolution Structures of Thermus Thermophilus Enoyl-Acyl Carrier Protein Reductase in the Apo Form, in Complex with Nad+ and in Complex with Nad+ and Triclosan. Acta Crystallogr. Sect. F V. 68 1139 2012STRUCT. Biol. Cryst. Commun..
ISSN: ESSN 1744-3091
PubMed: 23027736
DOI: 10.1107/S1744309112033982
Page generated: Sat Jul 20 13:23:48 2024

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