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Chlorine in PDB 3vwi: High Resolution Crystal Structure of Frac in the Monomeric Form

Protein crystallography data

The structure of High Resolution Crystal Structure of Frac in the Monomeric Form, PDB code: 3vwi was solved by K.Tanaka, K.Morante, J.M.M.Caaveiro, J.M.Gonzalez-Manas, K.Tsumoto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 114.57 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 77.170, 44.290, 114.710, 90.00, 92.80, 90.00
R / Rfree (%) 15.3 / 19.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the High Resolution Crystal Structure of Frac in the Monomeric Form (pdb code 3vwi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the High Resolution Crystal Structure of Frac in the Monomeric Form, PDB code: 3vwi:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 3vwi

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Chlorine binding site 1 out of 8 in the High Resolution Crystal Structure of Frac in the Monomeric 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 Crystal Structure of Frac in the Monomeric Form within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:22.0
occ:1.00
 O A:HOH309 3.1 16.7 1.0
NE1 A:TRP116 3.1 12.6 1.0
N A:SER114 3.1 13.1 1.0
CA A:TYR113 3.5 14.2 1.0
CD1 A:TYR113 3.8 14.5 1.0
O A:HOH425 3.8 29.6 1.0
C A:TYR113 3.8 13.4 1.0
CB A:TYR113 3.9 12.9 1.0
O A:SER114 4.0 12.3 1.0
CE2 A:TRP116 4.0 12.8 1.0
CB A:SER114 4.0 14.1 0.6
CD1 A:TRP116 4.0 11.4 1.0
CA A:SER114 4.1 12.9 0.6
CA A:SER114 4.2 13.2 0.4
CZ2 A:TRP116 4.3 13.4 1.0
CG A:TYR113 4.3 13.3 1.0
OH A:TYR137 4.4 15.7 1.0
C A:SER114 4.5 12.4 1.0
O A:TRP112 4.5 18.5 1.0
CB A:SER114 4.5 14.9 0.4
OG A:SER114 4.7 15.6 0.6
O A:HOH308 4.7 15.6 1.0
N A:TYR113 4.8 15.4 1.0
OG A:SER114 4.8 15.8 0.4
CE1 A:TYR113 4.8 15.2 1.0
NH1 A:ARG144 5.0 19.5 0.5
O A:TYR113 5.0 13.6 1.0

Chlorine binding site 2 out of 8 in 3vwi

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Chlorine binding site 2 out of 8 in the High Resolution Crystal Structure of Frac in the Monomeric 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 Crystal Structure of Frac in the Monomeric Form within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:25.2
occ:1.00
 O B:HOH440 2.8 34.8 1.0
NE1 B:TRP116 3.1 12.8 1.0
O B:HOH325 3.1 16.8 1.0
N B:SER114 3.2 12.1 1.0
O B:HOH476 3.2 44.8 1.0
CA B:TYR113 3.5 13.7 1.0
C B:TYR113 3.8 12.6 1.0
CD1 B:TYR113 3.9 14.3 1.0
CB B:TYR113 3.9 12.9 1.0
CD1 B:TRP116 3.9 12.2 1.0
O B:SER114 4.1 11.4 1.0
O B:HOH474 4.1 48.0 1.0
CA B:SER114 4.2 13.2 1.0
CE2 B:TRP116 4.2 13.4 1.0
CB B:SER114 4.2 14.7 1.0
OH B:TYR137 4.3 15.7 1.0
CG B:TYR113 4.4 13.5 1.0
C B:SER114 4.5 11.6 1.0
CZ2 B:TRP116 4.5 14.0 1.0
O B:TRP112 4.5 21.2 1.0
OG B:SER114 4.6 21.1 1.0
N B:TYR113 4.8 14.6 1.0
O B:HOH309 4.9 15.8 1.0

Chlorine binding site 3 out of 8 in 3vwi

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Chlorine binding site 3 out of 8 in the High Resolution Crystal Structure of Frac in the Monomeric 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 Crystal Structure of Frac in the Monomeric Form within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:21.8
occ:1.00
 O B:HOH324 3.0 16.6 1.0
O B:HOH332 3.1 15.9 1.0
N B:LEU61 3.2 13.7 1.0
O A:HOH427 3.4 35.2 1.0
O B:HOH444 3.6 41.0 1.0
CA B:VAL60 3.8 13.8 1.0
CG1 B:VAL60 3.9 16.7 1.0
C B:VAL60 4.0 13.7 1.0
CG B:LEU61 4.0 12.9 1.0
CB B:LEU61 4.1 14.8 1.0
CD A:LYS20 4.2 15.4 1.0
CA B:LEU61 4.2 13.9 1.0
CB B:VAL60 4.3 14.8 1.0
O A:HOH426 4.4 41.5 1.0
CG A:LYS20 4.4 13.5 1.0
CD1 B:LEU61 4.4 13.6 1.0
CE A:LYS20 4.5 15.9 1.0
O B:HOH330 4.6 16.4 1.0
O B:ILE59 4.6 16.0 1.0
O B:HOH445 4.6 38.4 1.0
N B:THR50 4.6 12.7 1.0
CG2 B:VAL60 4.8 14.5 1.0
OG1 B:THR50 4.8 14.4 1.0
O A:HOH371 4.9 22.0 1.0
CA B:ASN49 4.9 13.7 1.0
NZ A:LYS20 5.0 16.6 1.0
CB A:LYS20 5.0 13.9 1.0

Chlorine binding site 4 out of 8 in 3vwi

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Chlorine binding site 4 out of 8 in the High Resolution Crystal Structure of Frac in the Monomeric 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 Crystal Structure of Frac in the Monomeric Form within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:30.1
occ:1.00
 O C:HOH381 2.9 19.8 1.0
O B:HOH333 3.2 20.0 1.0
NZ C:LYS64 3.2 27.4 1.0
O B:HOH433 3.3 37.4 1.0
N B:ASP17 3.3 18.8 1.0
N B:PHE16 3.6 17.4 1.0
CB B:ASP17 3.6 22.3 1.0
CG B:ASP17 3.6 24.5 1.0
OD2 B:ASP17 3.7 26.4 1.0
C B:GLY15 3.8 16.4 1.0
CA B:GLY15 3.9 16.0 1.0
O C:HOH446 3.9 38.5 1.0
OG1 C:THR46 3.9 22.2 1.0
CA B:ASP17 4.0 20.2 1.0
OD1 B:ASP17 4.1 27.2 1.0
C B:PHE16 4.2 18.6 1.0
O B:HOH423 4.3 33.1 1.0
CA B:PHE16 4.3 18.6 1.0
O3 B:GOL205 4.5 21.8 1.0
O C:HOH312 4.5 19.9 1.0
O B:GLY15 4.6 14.8 1.0
CB B:PHE16 4.6 20.9 1.0
O B:HOH313 4.7 17.8 1.0
CE C:LYS64 4.7 29.5 1.0
N B:GLY15 4.7 15.0 1.0
CG2 C:THR46 4.8 21.0 1.0
C3 B:GOL205 4.8 26.1 1.0
CB C:THR46 4.8 19.6 1.0
O B:HOH376 4.8 23.1 1.0
N B:VAL18 4.9 18.1 1.0

Chlorine binding site 5 out of 8 in 3vwi

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Chlorine binding site 5 out of 8 in the High Resolution Crystal Structure of Frac in the Monomeric 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 Crystal Structure of Frac in the Monomeric Form within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl201

b:21.3
occ:1.00
 O C:HOH400 2.9 29.7 1.0
NE1 C:TRP116 3.1 12.8 1.0
O C:HOH327 3.2 18.4 1.0
N C:SER114 3.2 13.9 1.0
CA C:TYR113 3.5 14.2 1.0
O C:HOH423 3.8 34.8 1.0
C C:TYR113 3.8 13.6 1.0
CD1 C:TYR113 3.9 14.3 1.0
CB C:TYR113 3.9 13.0 1.0
CE2 C:TRP116 4.0 13.6 1.0
CD1 C:TRP116 4.0 12.0 1.0
O C:SER114 4.0 11.4 1.0
CB C:SER114 4.1 15.3 1.0
CA C:SER114 4.1 13.1 1.0
CZ2 C:TRP116 4.3 15.0 1.0
CG C:TYR113 4.4 14.1 1.0
OH C:TYR137 4.4 15.3 1.0
OG C:SER114 4.5 22.9 1.0
O C:TRP112 4.5 18.9 1.0
C C:SER114 4.5 12.4 1.0
O C:HOH308 4.7 17.5 1.0
N C:TYR113 4.8 15.8 1.0
CE1 C:TYR113 5.0 16.2 1.0

Chlorine binding site 6 out of 8 in 3vwi

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Chlorine binding site 6 out of 8 in the High Resolution Crystal Structure of Frac in the Monomeric 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 Crystal Structure of Frac in the Monomeric Form within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:33.1
occ:1.00
 O C:HOH341 3.2 25.0 1.0
O C:HOH368 3.3 25.6 1.0
N C:LYS123 3.4 18.4 1.0
NH1 C:ARG120 3.7 36.9 1.0
CA C:TYR122 3.9 16.1 1.0
CB C:LYS123 3.9 21.8 1.0
CD2 C:TYR122 4.0 17.6 1.0
C C:TYR122 4.2 17.9 1.0
NH2 C:ARG120 4.2 36.8 1.0
CA C:LYS123 4.2 19.6 1.0
CB C:TYR122 4.4 16.4 1.0
CZ C:ARG120 4.4 33.5 1.0
OH C:TYR156 4.5 22.1 1.0
CG C:TYR122 4.6 16.7 1.0
O C:LYS123 4.8 20.2 1.0
O C:VAL121 4.8 16.4 1.0
CE2 C:TYR122 4.8 18.0 1.0

Chlorine binding site 7 out of 8 in 3vwi

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Chlorine binding site 7 out of 8 in the High Resolution Crystal Structure of Frac in the Monomeric 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 Crystal Structure of Frac in the Monomeric Form within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl201

b:25.1
occ:1.00
 O D:HOH307 3.0 17.8 1.0
O D:HOH309 3.1 16.9 1.0
O D:HOH416 3.2 36.9 1.0
N D:LEU61 3.3 15.1 1.0
O C:HOH458 3.4 37.7 1.0
CA D:VAL60 3.8 14.9 1.0
CG1 D:VAL60 3.9 18.0 1.0
CG D:LEU61 3.9 16.4 1.0
C D:VAL60 4.0 15.4 1.0
CB D:LEU61 4.1 16.6 1.0
CA D:LEU61 4.3 15.5 1.0
CB D:VAL60 4.3 16.4 1.0
CD1 D:LEU61 4.4 17.0 1.0
CD C:LYS20 4.5 19.1 1.0
O C:HOH406 4.5 34.5 1.0
O D:ILE59 4.6 16.1 1.0
O D:HOH324 4.6 17.5 1.0
N D:THR50 4.6 13.8 1.0
CE C:LYS20 4.6 19.8 1.0
CG C:LYS20 4.7 17.3 1.0
O C:HOH393 4.7 23.9 1.0
O D:HOH417 4.7 35.9 1.0
CG2 D:VAL60 4.8 16.8 1.0
OG1 D:THR50 4.8 15.6 1.0
CA D:ASN49 4.9 13.6 1.0

Chlorine binding site 8 out of 8 in 3vwi

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Chlorine binding site 8 out of 8 in the High Resolution Crystal Structure of Frac in the Monomeric 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 Crystal Structure of Frac in the Monomeric Form within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl202

b:26.4
occ:1.00
 O D:HOH387 2.7 28.6 1.0
NE1 D:TRP116 3.1 15.1 1.0
N D:SER114 3.1 13.7 1.0
O D:HOH338 3.2 17.9 1.0
O D:HOH448 3.3 42.5 1.0
CA D:TYR113 3.5 14.5 1.0
O D:HOH434 3.6 35.1 1.0
CB D:TYR113 3.8 14.2 1.0
C D:TYR113 3.8 13.9 1.0
CD1 D:TYR113 3.8 15.6 1.0
OG D:SER114 3.9 15.1 0.3
CD1 D:TRP116 4.0 13.8 1.0
O D:SER114 4.0 12.9 1.0
CE2 D:TRP116 4.1 15.4 1.0
CA D:SER114 4.2 13.5 0.7
CA D:SER114 4.2 13.3 0.3
CG D:TYR113 4.3 14.8 1.0
OH D:TYR137 4.3 17.4 1.0
CB D:SER114 4.4 15.2 0.7
CZ2 D:TRP116 4.4 16.4 1.0
O D:TRP112 4.5 19.1 1.0
C D:SER114 4.5 12.8 1.0
OG D:SER114 4.6 17.1 0.7
CB D:SER114 4.6 14.4 0.3
O D:HOH306 4.7 16.4 1.0
N D:TYR113 4.7 15.5 1.0
O D:TYR113 4.9 13.7 1.0
CE1 D:TYR113 4.9 16.2 1.0

Reference:

K.Tanaka, K.Morante, J.M.M.Caaveiro, J.M.Gonzalez-Manas, K.Tsumoto. High Resolution Crystal Structure of Frac in the Monomeric Form To Be Published.
Page generated: Fri Jul 11 11:50:07 2025

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