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Chlorine in PDB 3m81: Crystal Structure of Acetyl Xylan Esterase (TM0077) From Thermotoga Maritima at 2.50 A Resolution (Native Apo Structure)

Protein crystallography data

The structure of Crystal Structure of Acetyl Xylan Esterase (TM0077) From Thermotoga Maritima at 2.50 A Resolution (Native Apo Structure), PDB code: 3m81 was solved by Joint Center For Structural Genomics (Jcsg), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.80 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 103.460, 103.790, 221.020, 90.00, 90.00, 90.00
R / Rfree (%) 16.7 / 21.2

Other elements in 3m81:

The structure of Crystal Structure of Acetyl Xylan Esterase (TM0077) From Thermotoga Maritima at 2.50 A Resolution (Native Apo Structure) also contains other interesting chemical elements:

Calcium (Ca) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Acetyl Xylan Esterase (TM0077) From Thermotoga Maritima at 2.50 A Resolution (Native Apo Structure) (pdb code 3m81). 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 Acetyl Xylan Esterase (TM0077) From Thermotoga Maritima at 2.50 A Resolution (Native Apo Structure), PDB code: 3m81:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 3m81

Go back to Chlorine Binding Sites List in 3m81
Chlorine binding site 1 out of 6 in the Crystal Structure of Acetyl Xylan Esterase (TM0077) From Thermotoga Maritima at 2.50 A Resolution (Native Apo Structure)


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 Acetyl Xylan Esterase (TM0077) From Thermotoga Maritima at 2.50 A Resolution (Native Apo Structure) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl409

b:47.4
occ:1.00
 CB A:SER188 3.1 25.2 1.0
N A:TYR92 3.2 20.2 1.0
CB A:TYR92 3.2 21.9 1.0
N A:GLN189 3.4 23.5 1.0
CA A:TYR92 3.8 21.6 1.0
CB A:GLN189 4.0 23.2 1.0
OG A:SER188 4.0 31.0 1.0
C A:GLY91 4.2 20.5 1.0
CA A:GLY91 4.2 20.3 1.0
CA A:GLN189 4.3 23.8 1.0
CA A:SER188 4.3 25.5 1.0
C A:SER188 4.3 23.8 1.0
CG A:TYR92 4.5 23.4 1.0
CD2 A:PHE213 4.7 23.1 1.0
NE2 A:HIS303 4.7 23.5 1.0
CG A:PHE213 4.8 23.2 1.0
O A:TYR92 4.9 24.3 1.0
C A:TYR92 4.9 22.9 1.0
CB A:PHE213 4.9 22.6 1.0
CG A:PRO228 4.9 21.4 1.0

Chlorine binding site 2 out of 6 in 3m81

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Chlorine binding site 2 out of 6 in the Crystal Structure of Acetyl Xylan Esterase (TM0077) From Thermotoga Maritima at 2.50 A Resolution (Native Apo Structure)


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 Acetyl Xylan Esterase (TM0077) From Thermotoga Maritima at 2.50 A Resolution (Native Apo Structure) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl410

b:42.5
occ:1.00
 CB B:SER188 3.1 25.0 1.0
CB B:TYR92 3.4 20.6 1.0
N B:TYR92 3.4 20.4 1.0
N B:GLN189 3.7 23.1 1.0
OG B:SER188 3.8 32.3 1.0
CA B:TYR92 4.0 21.6 1.0
CB B:GLN189 4.3 23.1 1.0
CA B:SER188 4.3 25.4 1.0
C B:GLY91 4.4 20.4 1.0
CA B:GLY91 4.4 20.4 1.0
NE2 B:HIS303 4.4 26.7 1.0
C B:SER188 4.5 23.7 1.0
CA B:GLN189 4.6 23.8 1.0
CG B:TYR92 4.7 23.0 1.0
O B:TYR92 4.8 23.6 1.0
CG B:PRO228 4.9 24.9 1.0
C B:TYR92 5.0 22.9 1.0
CD2 B:PHE213 5.0 23.9 1.0

Chlorine binding site 3 out of 6 in 3m81

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Chlorine binding site 3 out of 6 in the Crystal Structure of Acetyl Xylan Esterase (TM0077) From Thermotoga Maritima at 2.50 A Resolution (Native Apo Structure)


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 Acetyl Xylan Esterase (TM0077) From Thermotoga Maritima at 2.50 A Resolution (Native Apo Structure) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl411

b:40.4
occ:1.00
 CB C:SER188 3.1 26.7 1.0
CB C:TYR92 3.3 20.3 1.0
N C:TYR92 3.4 20.6 1.0
N C:GLN189 3.6 23.1 1.0
OG C:SER188 3.8 30.1 1.0
CA C:TYR92 4.0 21.6 1.0
CB C:GLN189 4.2 24.0 1.0
CA C:SER188 4.3 25.8 1.0
C C:GLY91 4.4 20.4 1.0
C C:SER188 4.4 23.8 1.0
CA C:GLY91 4.4 20.2 1.0
CA C:GLN189 4.5 23.8 1.0
CG C:TYR92 4.5 21.7 1.0
NE2 C:HIS303 4.6 26.6 1.0
CD2 C:PHE213 4.8 23.8 1.0
CG C:PRO228 4.8 22.6 1.0
CG C:PHE213 4.8 23.4 1.0
O C:TYR92 4.9 23.7 1.0
CB C:PHE213 4.9 25.1 1.0
C C:TYR92 5.0 22.5 1.0

Chlorine binding site 4 out of 6 in 3m81

Go back to Chlorine Binding Sites List in 3m81
Chlorine binding site 4 out of 6 in the Crystal Structure of Acetyl Xylan Esterase (TM0077) From Thermotoga Maritima at 2.50 A Resolution (Native Apo Structure)


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 Acetyl Xylan Esterase (TM0077) From Thermotoga Maritima at 2.50 A Resolution (Native Apo Structure) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl412

b:44.0
occ:1.00
 CB D:SER188 3.1 24.9 1.0
N D:TYR92 3.2 20.3 1.0
CB D:TYR92 3.3 21.5 1.0
N D:GLN189 3.4 23.5 1.0
CA D:TYR92 3.9 21.5 1.0
OG D:SER188 4.0 30.5 1.0
CB D:GLN189 4.0 24.3 1.0
CA D:SER188 4.2 25.4 1.0
C D:GLY91 4.3 20.3 1.0
C D:SER188 4.3 23.7 1.0
CA D:GLY91 4.3 20.5 1.0
CA D:GLN189 4.3 24.0 1.0
CG D:TYR92 4.5 23.4 1.0
CD2 D:PHE213 4.7 25.0 1.0
NE2 D:HIS303 4.7 21.6 1.0
CG D:PHE213 4.8 25.4 1.0
CB D:PHE213 4.9 25.2 1.0
CG D:PRO228 4.9 23.9 1.0
C D:TYR92 4.9 22.8 1.0
O D:TYR92 5.0 23.9 1.0

Chlorine binding site 5 out of 6 in 3m81

Go back to Chlorine Binding Sites List in 3m81
Chlorine binding site 5 out of 6 in the Crystal Structure of Acetyl Xylan Esterase (TM0077) From Thermotoga Maritima at 2.50 A Resolution (Native Apo Structure)


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 Acetyl Xylan Esterase (TM0077) From Thermotoga Maritima at 2.50 A Resolution (Native Apo Structure) within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl414

b:46.4
occ:1.00
 CB E:SER188 3.3 27.5 1.0
CB E:TYR92 3.5 21.5 1.0
N E:TYR92 3.6 20.5 1.0
N E:GLN189 3.9 23.8 1.0
OG E:SER188 4.0 34.0 1.0
CA E:TYR92 4.1 21.4 1.0
NE2 E:HIS303 4.4 25.4 1.0
CA E:SER188 4.5 25.6 1.0
CB E:GLN189 4.5 25.4 1.0
C E:GLY91 4.6 20.1 1.0
CA E:GLY91 4.6 20.4 1.0
C E:SER188 4.7 23.9 1.0
CG E:TYR92 4.7 25.0 1.0
CA E:GLN189 4.8 24.1 1.0
CG E:PRO228 4.8 22.0 1.0
O E:TYR92 4.9 24.7 1.0
CD2 E:PHE213 4.9 25.1 1.0
CG E:PHE213 5.0 23.5 1.0
CD E:PRO228 5.0 22.0 1.0

Chlorine binding site 6 out of 6 in 3m81

Go back to Chlorine Binding Sites List in 3m81
Chlorine binding site 6 out of 6 in the Crystal Structure of Acetyl Xylan Esterase (TM0077) From Thermotoga Maritima at 2.50 A Resolution (Native Apo Structure)


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 Acetyl Xylan Esterase (TM0077) From Thermotoga Maritima at 2.50 A Resolution (Native Apo Structure) within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl413

b:47.9
occ:1.00
 CB F:SER188 3.2 25.9 1.0
CB F:TYR92 3.4 22.6 1.0
N F:TYR92 3.4 20.2 1.0
N F:GLN189 3.7 23.7 1.0
OG F:SER188 3.9 33.1 1.0
CA F:TYR92 4.0 21.4 1.0
CB F:GLN189 4.2 24.6 1.0
C F:GLY91 4.4 20.3 1.0
CA F:SER188 4.4 25.5 1.0
CA F:GLY91 4.4 20.3 1.0
C F:SER188 4.5 23.9 1.0
CA F:GLN189 4.5 24.1 1.0
CG F:TYR92 4.6 23.9 1.0
CD2 F:PHE213 4.6 26.9 1.0
NE2 F:HIS303 4.6 24.7 1.0
CG F:PRO228 4.8 25.9 1.0
CG F:PHE213 4.9 23.5 1.0
O F:TYR92 4.9 24.3 1.0
C F:TYR92 5.0 23.1 1.0

Reference:

M.Levisson, G.W.Han, M.C.Deller, Q.Xu, P.Biely, S.Hendriks, L.F.Ten Eyck, C.Flensburg, P.Roversi, M.D.Miller, D.Mcmullan, F.Von Delft, A.Kreusch, A.M.Deacon, J.Van Der Oost, S.A.Lesley, M.A.Elsliger, S.W.Kengen, I.A.Wilson. Functional and Structural Characterization of A Thermostable Acetyl Esterase From Thermotoga Maritima. Proteins V. 80 1545 2012.
ISSN: ISSN 0887-3585
PubMed: 22411095
DOI: 10.1002/PROT.24041
Page generated: Sun Jul 21 00:02:16 2024

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