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Chlorine in PDB 3ibs: Crystal Structure of Conserved Hypothetical Protein Batb From Bacteroides Thetaiotaomicron

Protein crystallography data

The structure of Crystal Structure of Conserved Hypothetical Protein Batb From Bacteroides Thetaiotaomicron, PDB code: 3ibs was solved by J.Hattne, J.Bearden, D.Borek, C.Nakka, A.Sather, A.Joachimiak, Z.Otwinowski, Midwest Center For Structural Genomics (Mcsg), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 31.54 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 65.299, 68.561, 106.568, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 21.9

Other elements in 3ibs:

The structure of Crystal Structure of Conserved Hypothetical Protein Batb From Bacteroides Thetaiotaomicron also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Conserved Hypothetical Protein Batb From Bacteroides Thetaiotaomicron (pdb code 3ibs). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Crystal Structure of Conserved Hypothetical Protein Batb From Bacteroides Thetaiotaomicron, PDB code: 3ibs:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 3ibs

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Chlorine binding site 1 out of 9 in the Crystal Structure of Conserved Hypothetical Protein Batb From Bacteroides Thetaiotaomicron


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 Conserved Hypothetical Protein Batb From Bacteroides Thetaiotaomicron within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl215

b:60.0
occ:1.00
 O A:HOH230 2.9 14.2 1.0
CD1 A:ILE166 3.5 21.1 1.0
CB A:ASN16 3.6 13.7 1.0
ND2 A:ASN16 3.7 17.1 1.0
NE A:ARG158 3.7 29.4 1.0
CD A:ARG158 4.1 28.1 1.0
CG A:ASN16 4.1 16.2 1.0
CD1 A:ILE149 4.3 9.5 1.0
CG2 A:ILE166 4.7 15.5 1.0
CZ A:ARG158 4.7 29.3 1.0
CB A:ARG158 4.7 25.0 1.0
O A:HOH225 4.8 12.4 1.0
CG1 A:ILE166 4.8 17.4 1.0
NH2 A:ARG158 4.9 26.1 1.0
CA A:ASN16 4.9 13.8 1.0

Chlorine binding site 2 out of 9 in 3ibs

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Chlorine binding site 2 out of 9 in the Crystal Structure of Conserved Hypothetical Protein Batb From Bacteroides Thetaiotaomicron


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 Conserved Hypothetical Protein Batb From Bacteroides Thetaiotaomicron within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl216

b:58.6
occ:1.00
 O A:HOH261 2.9 24.5 1.0
O A:HOH284 3.5 31.6 1.0
CB A:GLN196 3.6 24.6 1.0
CA A:LEU34 3.7 14.6 1.0
CD A:ARG37 3.9 15.1 1.0
CB A:LEU34 3.9 15.4 1.0
NZ A:LYS30 4.0 21.9 1.0
N A:LEU34 4.2 13.8 1.0
CE A:LYS30 4.2 20.0 1.0
CG A:LEU34 4.2 18.4 1.0
CA A:ASN193 4.3 26.9 1.0
CG A:GLN196 4.3 24.9 1.0
O A:SER192 4.6 26.8 1.0
CD1 A:LEU34 4.6 20.1 1.0
CB A:ASN193 4.6 27.2 1.0
C A:ARG33 4.7 14.4 1.0
O A:ARG33 4.7 15.2 1.0
NE A:ARG37 4.7 16.8 1.0
OE1 A:GLN196 4.8 24.9 1.0
CA A:GLN196 4.9 25.0 1.0
N A:GLN196 4.9 24.3 1.0
C A:ASN193 5.0 26.6 1.0
C A:LEU34 5.0 13.8 1.0
CD A:LYS30 5.0 16.9 1.0
O A:ASN193 5.0 26.4 1.0

Chlorine binding site 3 out of 9 in 3ibs

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Chlorine binding site 3 out of 9 in the Crystal Structure of Conserved Hypothetical Protein Batb From Bacteroides Thetaiotaomicron


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 Conserved Hypothetical Protein Batb From Bacteroides Thetaiotaomicron within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl217

b:35.1
occ:1.00
 N A:GLY89 3.2 15.3 1.0
N A:GLU90 3.3 15.1 1.0
CE1 A:HIS118 3.3 16.6 0.5
CA A:GLY89 3.5 15.5 1.0
CA A:ALA87 3.5 15.4 1.0
C A:ALA87 3.5 15.5 1.0
NE2 A:HIS118 3.7 17.4 0.5
N A:ILE88 3.8 15.6 1.0
CB A:ALA87 3.9 15.2 1.0
C A:GLY89 3.9 15.5 1.0
CG A:GLU90 3.9 21.1 1.0
O A:ALA87 4.0 14.9 1.0
O A:GLY120 4.2 19.7 1.0
ND1 A:HIS118 4.2 16.6 0.5
C A:ILE88 4.2 15.3 1.0
NE2 A:HIS118 4.2 18.1 0.5
CD2 A:HIS118 4.2 17.0 0.5
CB A:GLU90 4.3 16.9 1.0
CA A:GLU90 4.4 16.1 1.0
OE2 A:GLU90 4.6 31.4 1.0
CD A:GLU90 4.6 27.8 1.0
CA A:ILE88 4.6 15.0 1.0
O A:HOH237 4.7 21.2 1.0
O A:THR86 4.8 16.0 1.0
N A:ALA87 4.8 15.1 1.0
CE1 A:HIS118 4.9 17.6 0.5

Chlorine binding site 4 out of 9 in 3ibs

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Chlorine binding site 4 out of 9 in the Crystal Structure of Conserved Hypothetical Protein Batb From Bacteroides Thetaiotaomicron


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 Conserved Hypothetical Protein Batb From Bacteroides Thetaiotaomicron within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl218

b:46.4
occ:1.00
 N A:GLY121 3.3 19.0 1.0
OE1 A:GLU124 3.4 27.4 1.0
N A:VAL123 3.5 15.7 1.0
N A:ALA122 3.6 16.8 1.0
CE1 A:HIS118 3.7 17.6 0.5
CA A:GLY120 3.7 20.5 1.0
CG2 A:VAL123 3.7 15.8 1.0
CB A:VAL123 3.8 17.4 1.0
ND1 A:HIS118 3.9 17.5 0.5
CE A:MSE174 4.0 17.6 0.5
C A:GLY120 4.0 19.8 1.0
CD2 A:HIS118 4.1 18.2 0.5
C A:GLY121 4.1 17.3 1.0
NE2 A:HIS118 4.2 18.1 0.5
CA A:GLY121 4.3 17.7 1.0
CA A:VAL123 4.3 16.6 1.0
CA A:ALA122 4.3 17.1 1.0
SE A:MSE174 4.4 28.6 0.5
C A:ALA122 4.4 16.6 1.0
CB A:ALA122 4.4 16.8 1.0
CD A:GLU124 4.6 28.8 1.0
CE A:MSE174 4.6 25.0 0.5
N A:GLY120 4.6 21.3 1.0
SE A:MSE174 4.9 20.1 0.5
NE2 A:HIS118 4.9 17.4 0.5
O A:GLY121 5.0 16.8 1.0

Chlorine binding site 5 out of 9 in 3ibs

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Chlorine binding site 5 out of 9 in the Crystal Structure of Conserved Hypothetical Protein Batb From Bacteroides Thetaiotaomicron


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 Conserved Hypothetical Protein Batb From Bacteroides Thetaiotaomicron within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl214

b:45.6
occ:1.00
 O B:HOH245 3.2 18.4 1.0
NZ B:LYS30 3.3 22.6 1.0
CE B:LYS30 3.7 22.0 1.0
CB B:GLN196 3.7 26.4 1.0
CA B:LEU34 3.7 21.5 1.0
CB B:LEU34 3.8 21.9 1.0
ND2 B:ASN193 3.9 36.6 1.0
N B:LEU34 4.1 21.9 1.0
CG B:LEU34 4.2 23.0 1.0
CD B:ARG37 4.3 31.6 1.0
CG B:GLN196 4.4 27.3 1.0
CA B:ASN193 4.5 30.2 1.0
O B:SER192 4.5 29.7 1.0
CD1 B:LEU34 4.5 23.1 1.0
C B:ARG33 4.6 22.5 1.0
NH1 B:ARG37 4.7 40.9 1.0
CD B:LYS30 4.7 20.9 1.0
CG B:ASN193 4.8 33.7 1.0
CB B:ASN193 4.9 31.2 1.0
O B:ARG33 4.9 22.6 1.0
CA B:GLN196 4.9 26.4 1.0
N B:GLN196 4.9 26.3 1.0
CG B:ARG33 4.9 27.5 1.0
O B:LYS30 5.0 19.4 1.0

Chlorine binding site 6 out of 9 in 3ibs

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Chlorine binding site 6 out of 9 in the Crystal Structure of Conserved Hypothetical Protein Batb From Bacteroides Thetaiotaomicron


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 Conserved Hypothetical Protein Batb From Bacteroides Thetaiotaomicron within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl215

b:42.2
occ:1.00
 N B:GLU90 3.1 18.7 1.0
N B:GLY89 3.2 19.9 1.0
CA B:GLY89 3.4 19.1 1.0
CE1 B:HIS118 3.5 27.2 0.5
C B:ALA87 3.5 21.2 1.0
CA B:ALA87 3.5 21.4 1.0
C B:GLY89 3.7 18.9 1.0
CG B:GLU90 3.7 24.0 1.0
N B:ILE88 3.8 21.0 1.0
CB B:ALA87 3.8 20.7 1.0
O B:ALA87 3.9 21.2 1.0
NE2 B:HIS118 4.1 26.8 0.5
CB B:GLU90 4.2 19.4 1.0
C B:ILE88 4.2 20.6 1.0
CA B:GLU90 4.2 19.4 1.0
ND1 B:HIS118 4.3 27.7 0.5
NE2 B:HIS118 4.4 27.4 0.5
CD2 B:HIS118 4.4 27.4 0.5
O B:GLY120 4.5 32.6 1.0
CD B:GLU90 4.6 28.6 1.0
OE2 B:GLU90 4.6 32.7 1.0
CA B:ILE88 4.6 20.6 1.0
O B:HOH282 4.7 31.8 1.0
N B:ALA87 4.9 20.5 1.0
O B:GLY89 4.9 17.9 1.0
O B:THR86 4.9 20.8 1.0

Chlorine binding site 7 out of 9 in 3ibs

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Chlorine binding site 7 out of 9 in the Crystal Structure of Conserved Hypothetical Protein Batb From Bacteroides Thetaiotaomicron


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 Conserved Hypothetical Protein Batb From Bacteroides Thetaiotaomicron within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl216

b:57.2
occ:1.00
 N B:GLY121 2.9 31.6 1.0
N B:VAL123 3.4 28.6 1.0
CE1 B:HIS118 3.4 27.6 0.5
N B:ALA122 3.5 29.2 1.0
CG2 B:VAL123 3.5 29.1 1.0
CA B:GLY120 3.6 32.4 1.0
C B:GLY120 3.7 32.1 1.0
CB B:VAL123 3.7 29.0 1.0
CA B:GLY121 3.9 30.6 1.0
C B:GLY121 3.9 29.9 1.0
ND1 B:HIS118 4.0 27.6 0.5
CA B:VAL123 4.2 28.8 1.0
CD2 B:HIS118 4.2 28.0 0.5
NE2 B:HIS118 4.2 27.4 0.5
CA B:ALA122 4.3 29.0 1.0
C B:ALA122 4.3 28.9 1.0
CB B:ALA122 4.5 28.9 1.0
NE2 B:HIS118 4.6 26.8 0.5
N B:GLY120 4.7 32.5 1.0
SE B:MSE174 4.8 40.2 0.8
CE B:MSE174 4.8 34.2 1.0
O B:GLY121 4.8 29.3 1.0
O B:GLY120 4.9 32.6 1.0
N B:GLU124 5.0 28.7 1.0

Chlorine binding site 8 out of 9 in 3ibs

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Chlorine binding site 8 out of 9 in the Crystal Structure of Conserved Hypothetical Protein Batb From Bacteroides Thetaiotaomicron


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 Conserved Hypothetical Protein Batb From Bacteroides Thetaiotaomicron within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl217

b:63.2
occ:1.00
 NH1 B:ARG169 3.2 22.1 0.5
NH2 B:ARG169 3.3 21.1 0.5
NH2 B:ARG169 3.4 22.4 0.5
CZ B:ARG169 3.8 22.9 0.5
CG1 B:VAL167 3.9 20.0 1.0
CZ B:ARG169 4.1 21.8 0.5
CB B:VAL167 4.2 19.0 1.0
CG2 B:VAL167 4.4 17.4 1.0
NE B:ARG169 4.5 20.7 0.5

Chlorine binding site 9 out of 9 in 3ibs

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Chlorine binding site 9 out of 9 in the Crystal Structure of Conserved Hypothetical Protein Batb From Bacteroides Thetaiotaomicron


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 Conserved Hypothetical Protein Batb From Bacteroides Thetaiotaomicron within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl218

b:49.8
occ:1.00
 O B:HOH227 2.8 12.8 1.0
O B:HOH248 2.8 24.9 1.0
CB B:ASN164 3.8 18.5 1.0
ND2 B:ASN164 4.1 18.1 1.0
CG B:ASN164 4.2 20.5 1.0
N B:VAL165 4.4 17.9 1.0
CA B:ASN164 4.5 18.0 1.0
C B:ASN164 4.9 17.9 1.0
O B:VAL165 4.9 16.4 1.0

Reference:

J.Hattne, J.Bearden, D.Borek, C.Nakka, A.Sather, A.Joachimiak, Z.Otwinowski. Crystal Structure of Conserved Hypothetical Protein Batb From Bacteroides Thetaiotaomicron To Be Published.
Page generated: Sat Jul 20 21:27:29 2024

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