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Chlorine in PDB 4grf: Crystal Structure of Thioredoxin Domain of Thiol-Disulfide Oxidoreductase Bvu-2223 (Target Efi-501010) From Bacteroides Vulgatus

Protein crystallography data

The structure of Crystal Structure of Thioredoxin Domain of Thiol-Disulfide Oxidoreductase Bvu-2223 (Target Efi-501010) From Bacteroides Vulgatus, PDB code: 4grf was solved by Y.Patskovsky, P.Sampathkumar, R.Toro, R.Bhosle, W.D.Zencheck, B.Hillerich, R.D.Seidel, E.Washington, A.Scott Glenn, S.Chowdhury, B.Evans, H.J.Imker, J.Hammonds, N.F.Al-Obaidi, M.Stead, J.Love, R.N.Armstrong, J.A.Gerlt, S.C.Almo, Enzyme Function Initiative (Efi), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.40 / 1.76
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 34.664, 52.650, 82.622, 90.00, 90.00, 90.00
R / Rfree (%) 16.5 / 21

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Thioredoxin Domain of Thiol-Disulfide Oxidoreductase Bvu-2223 (Target Efi-501010) From Bacteroides Vulgatus (pdb code 4grf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Thioredoxin Domain of Thiol-Disulfide Oxidoreductase Bvu-2223 (Target Efi-501010) From Bacteroides Vulgatus, PDB code: 4grf:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 4grf

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Chlorine binding site 1 out of 5 in the Crystal Structure of Thioredoxin Domain of Thiol-Disulfide Oxidoreductase Bvu-2223 (Target Efi-501010) From Bacteroides Vulgatus


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 Thioredoxin Domain of Thiol-Disulfide Oxidoreductase Bvu-2223 (Target Efi-501010) From Bacteroides Vulgatus within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:39.5
occ:1.00
 O A:HOH666 2.8 50.0 1.0
O A:HOH673 3.3 44.8 1.0
O A:GLN338 3.3 20.6 1.0
N A:GLN338 3.3 23.1 1.0
N A:LEU265 3.4 18.6 1.0
CB A:ASP264 3.5 20.6 1.0
O A:HOH651 3.6 43.5 1.0
CB A:LEU265 3.8 21.4 1.0
O A:TRP336 4.0 23.6 1.0
CG A:LEU265 4.0 22.9 1.0
CA A:GLN338 4.1 17.9 1.0
C A:GLN338 4.1 19.0 1.0
CG A:ASP264 4.1 23.9 1.0
CB A:GLN338 4.2 19.0 1.0
CD1 A:LEU265 4.2 27.7 1.0
CA A:ASP264 4.2 20.2 1.0
CA A:LEU265 4.2 19.2 1.0
CA A:ASN337 4.3 16.9 1.0
C A:ASN337 4.3 22.5 1.0
OD2 A:ASP264 4.3 23.7 1.0
C A:ASP264 4.3 19.5 1.0
OD1 A:ASP264 4.9 21.4 1.0
C A:TRP336 4.9 22.6 1.0
N A:LYS266 5.0 18.6 1.0
CG A:GLN338 5.0 20.8 1.0

Chlorine binding site 2 out of 5 in 4grf

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Chlorine binding site 2 out of 5 in the Crystal Structure of Thioredoxin Domain of Thiol-Disulfide Oxidoreductase Bvu-2223 (Target Efi-501010) From Bacteroides Vulgatus


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 Thioredoxin Domain of Thiol-Disulfide Oxidoreductase Bvu-2223 (Target Efi-501010) From Bacteroides Vulgatus within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:37.8
occ:1.00
 O A:HOH642 2.5 47.9 1.0
NH2 A:ARG376 3.1 40.7 1.0
NH1 A:ARG376 3.1 38.1 1.0
N A:ILE361 3.4 17.1 1.0
CA A:GLU374 3.4 26.9 1.0
CZ A:ARG376 3.5 49.2 1.0
CA A:HIS360 3.6 18.3 1.0
N A:GLU374 3.6 26.2 1.0
ND1 A:HIS360 3.6 28.9 1.0
CD A:GLU374 3.6 47.2 1.0
OE2 A:GLU374 3.7 51.1 1.0
O A:PRO359 3.7 22.0 1.0
OE1 A:GLU374 3.8 48.9 1.0
O A:ILE361 4.0 20.4 1.0
C A:HIS360 4.0 16.4 1.0
CG A:HIS360 4.2 19.4 1.0
CE1 A:HIS360 4.2 32.7 1.0
CG A:GLU374 4.2 33.1 1.0
C A:GLU374 4.4 26.5 1.0
CB A:GLU374 4.4 27.4 1.0
C A:PRO359 4.4 18.1 1.0
CB A:HIS360 4.4 20.4 1.0
N A:HIS360 4.4 22.5 1.0
N A:LEU375 4.5 23.2 1.0
CA A:ILE361 4.5 17.1 1.0
C A:ILE361 4.5 19.9 1.0
NE A:ARG376 4.9 44.2 1.0
C A:LYS373 4.9 25.6 1.0

Chlorine binding site 3 out of 5 in 4grf

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Chlorine binding site 3 out of 5 in the Crystal Structure of Thioredoxin Domain of Thiol-Disulfide Oxidoreductase Bvu-2223 (Target Efi-501010) From Bacteroides Vulgatus


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 Thioredoxin Domain of Thiol-Disulfide Oxidoreductase Bvu-2223 (Target Efi-501010) From Bacteroides Vulgatus within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:33.4
occ:1.00
 N A:VAL356 3.2 22.1 1.0
N A:SER250 3.6 42.1 1.0
N A:GLY357 3.6 26.9 1.0
ND1 A:HIS360 3.7 28.9 1.0
CB A:VAL356 3.7 32.6 1.0
O A:CYS354 3.9 27.8 1.0
CA A:VAL356 3.9 25.3 1.0
CE1 A:HIS360 3.9 32.7 1.0
CA A:ILE355 3.9 21.2 1.0
C A:ILE355 4.1 24.6 1.0
O A:GLY357 4.1 23.3 1.0
CG2 A:VAL356 4.2 38.7 1.0
C A:VAL356 4.3 29.9 1.0
CB A:SER250 4.4 42.0 1.0
CA A:SER250 4.4 40.1 1.0
CG2 A:ILE355 4.6 21.0 1.0
CA A:GLY357 4.6 29.9 1.0
CG A:HIS360 4.7 19.4 1.0
C A:CYS354 4.8 23.5 1.0
CB A:ILE355 4.8 20.5 1.0
C A:GLY357 4.8 29.1 1.0
OG A:SER250 4.8 60.4 1.0
N A:ILE355 4.9 22.9 1.0
NE2 A:HIS360 5.0 24.4 1.0
CG1 A:VAL356 5.0 30.3 1.0

Chlorine binding site 4 out of 5 in 4grf

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Chlorine binding site 4 out of 5 in the Crystal Structure of Thioredoxin Domain of Thiol-Disulfide Oxidoreductase Bvu-2223 (Target Efi-501010) From Bacteroides Vulgatus


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 Thioredoxin Domain of Thiol-Disulfide Oxidoreductase Bvu-2223 (Target Efi-501010) From Bacteroides Vulgatus within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl505

b:30.9
occ:1.00
 O A:HOH641 2.8 40.2 1.0
O A:HOH638 2.9 31.5 1.0
N A:ASN273 3.2 19.1 1.0
N A:ILE260 3.3 21.1 1.0
O A:ILE260 3.4 18.4 1.0
CA A:ALA259 3.5 25.8 1.0
N A:LEU272 3.6 18.8 1.0
CB A:ASN273 3.6 22.7 1.0
CB A:ALA259 3.7 30.5 1.0
CB A:SER271 3.8 21.8 0.5
CB A:SER271 3.8 27.6 0.5
CB A:LEU272 3.8 19.9 1.0
C A:ALA259 3.9 20.8 1.0
CA A:ASN273 4.0 20.4 1.0
CA A:LEU272 4.0 19.9 1.0
C A:LEU272 4.0 16.9 1.0
OG A:SER271 4.2 24.0 0.5
C A:ILE260 4.2 19.0 1.0
C A:SER271 4.3 18.0 1.0
CA A:ILE260 4.3 19.0 1.0
CA A:SER271 4.5 18.3 0.5
CA A:SER271 4.5 19.5 0.5
OG A:SER271 4.6 23.9 0.5
N A:ALA259 4.7 25.3 1.0
O A:HOH636 4.7 25.1 0.5
CG A:LEU272 4.8 19.4 1.0
CG A:ASN273 4.9 21.5 1.0
O A:PRO258 4.9 19.7 1.0
OG1 A:THR261 5.0 34.2 1.0

Chlorine binding site 5 out of 5 in 4grf

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Chlorine binding site 5 out of 5 in the Crystal Structure of Thioredoxin Domain of Thiol-Disulfide Oxidoreductase Bvu-2223 (Target Efi-501010) From Bacteroides Vulgatus


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 Thioredoxin Domain of Thiol-Disulfide Oxidoreductase Bvu-2223 (Target Efi-501010) From Bacteroides Vulgatus within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl506

b:45.5
occ:1.00
 N A:VAL256 3.1 21.5 1.0
O A:HOH653 3.6 45.3 1.0
CA A:SER255 3.6 24.4 1.0
O A:HOH657 3.7 39.3 1.0
C A:SER255 3.8 22.0 1.0
CB A:SER255 3.9 28.2 1.0
CB A:VAL256 4.0 24.8 1.0
CG2 A:VAL256 4.0 27.3 1.0
CA A:VAL256 4.1 20.0 1.0
OG A:SER255 4.2 30.1 1.0
O A:VAL256 4.4 24.6 1.0
C A:VAL256 4.8 24.1 1.0
O A:GLY254 4.8 27.7 1.0
N A:SER255 4.9 22.7 1.0

Reference:

Y.Patskovsky, P.Sampathkumar, R.Toro, R.Bhosle, W.D.Zencheck, B.Hillerich, R.D.Seidel, E.Washington, A.Scott Glenn, B.Evans, S.Chowdhury, J.Hammonds, N.F.Al-Obaidi, M.Stead, J.Love, H.J.Imker, R.N.Armstrong, J.A.Gerlt, S.C.Almo. Structure of Thioredoxin Domain of Thiol-Disulfide Oxidoreductase Bvu-2223 From Bacteroides Vulgatus To Be Published.
Page generated: Fri Jul 11 15:51:13 2025

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