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Iodine in PDB 2wab: Structure of An Active Site Mutant of A Family Two Carbohydrate Esterase From Clostridium Thermocellum in Complex with Celluohexase

Enzymatic activity of Structure of An Active Site Mutant of A Family Two Carbohydrate Esterase From Clostridium Thermocellum in Complex with Celluohexase

All present enzymatic activity of Structure of An Active Site Mutant of A Family Two Carbohydrate Esterase From Clostridium Thermocellum in Complex with Celluohexase:
3.2.1.4;

Protein crystallography data

The structure of Structure of An Active Site Mutant of A Family Two Carbohydrate Esterase From Clostridium Thermocellum in Complex with Celluohexase, PDB code: 2wab was solved by C.Montainer, V.A.Money, V.M.R.Pires, J.E.Flint, B.A.Pinheiro, A.Goyal, J.A.M.Prates, A.Izumi, H.Stalbrand, K.Kolenova, E.Topakas, E.J.Dodson, D.N.Bolam, G.J.Davies, C.M.G.A.Fontes, H.J.Gilbert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 58.12 / 1.90
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 41.158, 141.235, 58.161, 90.00, 90.00, 90.00
R / Rfree (%) 15.6 / 20.3

Iodine Binding Sites:

The binding sites of Iodine atom in the Structure of An Active Site Mutant of A Family Two Carbohydrate Esterase From Clostridium Thermocellum in Complex with Celluohexase (pdb code 2wab). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 6 binding sites of Iodine where determined in the Structure of An Active Site Mutant of A Family Two Carbohydrate Esterase From Clostridium Thermocellum in Complex with Celluohexase, PDB code: 2wab:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6;

Iodine binding site 1 out of 6 in 2wab

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Iodine binding site 1 out of 6 in the Structure of An Active Site Mutant of A Family Two Carbohydrate Esterase From Clostridium Thermocellum in Complex with Celluohexase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Structure of An Active Site Mutant of A Family Two Carbohydrate Esterase From Clostridium Thermocellum in Complex with Celluohexase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1346

b:17.7
occ:0.75
 N A:GLU101 3.6 11.8 1.0
CG A:GLU101 3.9 13.6 1.0
CA A:GLY100 4.0 12.2 1.0
CA A:GLY50 4.0 11.6 1.0
O A:HOH2040 4.0 16.6 0.5
CD2 A:TYR202 4.2 21.4 1.0
CB A:GLU101 4.2 11.4 1.0
C A:GLY100 4.3 11.9 1.0
CD A:GLU101 4.5 15.2 1.0
CA A:GLU101 4.5 11.6 1.0
C A:GLY50 4.6 12.3 1.0
O A:HOH2039 4.6 46.5 1.0
CB A:TYR202 4.8 16.1 1.0
OE1 A:GLU101 4.8 21.8 1.0
O A:GLY50 4.8 12.8 1.0
N A:GLY50 4.9 11.0 1.0
O A:GLU101 4.9 11.7 1.0
CG A:TYR202 5.0 18.6 1.0
CE2 A:TYR202 5.0 22.4 1.0

Iodine binding site 2 out of 6 in 2wab

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Iodine binding site 2 out of 6 in the Structure of An Active Site Mutant of A Family Two Carbohydrate Esterase From Clostridium Thermocellum in Complex with Celluohexase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Structure of An Active Site Mutant of A Family Two Carbohydrate Esterase From Clostridium Thermocellum in Complex with Celluohexase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1347

b:26.1
occ:0.50
 O A:HOH2131 2.9 22.1 1.0
OH A:TYR13 3.0 13.2 1.0
O A:PHE104 3.9 11.5 1.0
CD2 A:PHE107 4.0 13.3 1.0
CB A:PHE104 4.0 10.6 1.0
CE2 A:PHE107 4.0 14.2 1.0
CZ A:TYR13 4.1 14.3 1.0
O A:HOH2134 4.1 5.8 0.5
N A:GLY106 4.1 13.0 1.0
CD1 A:ILE11 4.1 14.9 1.0
CA A:GLY106 4.1 12.9 1.0
CD A:PRO25 4.2 13.0 1.0
CE1 A:TYR13 4.2 13.3 1.0
C A:PHE104 4.3 11.5 1.0
O A:HOH2013 4.5 43.3 1.0
C A:GLY106 4.7 12.8 1.0
CG A:PRO25 4.7 13.7 1.0
O A:HOH2061 4.7 37.0 1.0
CA A:PHE104 4.8 10.7 1.0
N A:LEU105 4.9 11.5 1.0
N A:PHE107 4.9 12.0 1.0
C A:LEU105 4.9 13.3 1.0

Iodine binding site 3 out of 6 in 2wab

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Iodine binding site 3 out of 6 in the Structure of An Active Site Mutant of A Family Two Carbohydrate Esterase From Clostridium Thermocellum in Complex with Celluohexase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Structure of An Active Site Mutant of A Family Two Carbohydrate Esterase From Clostridium Thermocellum in Complex with Celluohexase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1348

b:32.3
occ:0.50
 CZ A:ARG123 3.8 13.9 1.0
O A:HOH2162 3.8 42.1 1.0
NE A:ARG123 3.9 11.4 1.0
ND2 A:ASN167 4.0 19.7 1.0
NH1 A:ARG123 4.0 12.4 1.0
NH2 A:ARG123 4.1 10.8 1.0
O A:HOH2163 4.1 31.6 1.0
CD A:ARG123 4.4 7.8 1.0
CB A:ASN167 4.5 14.0 1.0
O A:HOH2198 4.5 12.6 1.0
CG A:ASN167 4.8 15.9 1.0
O A:LEU166 4.9 12.3 1.0

Iodine binding site 4 out of 6 in 2wab

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Iodine binding site 4 out of 6 in the Structure of An Active Site Mutant of A Family Two Carbohydrate Esterase From Clostridium Thermocellum in Complex with Celluohexase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Structure of An Active Site Mutant of A Family Two Carbohydrate Esterase From Clostridium Thermocellum in Complex with Celluohexase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1349

b:9.5
occ:0.25
 O A:MET263 2.9 18.5 1.0
O2 A:BGC1337 3.0 13.3 1.0
O A:HOH2248 3.2 19.7 1.0
O4 A:BGC1336 3.6 11.5 1.0
C6 A:BGC1336 3.6 10.2 1.0
O A:HOH2281 3.6 27.8 1.0
CB A:SER227 3.6 17.5 1.0
C A:MET263 3.7 16.1 1.0
C5 A:BGC1336 3.7 13.0 1.0
O6 A:BGC1336 3.8 14.5 1.0
CG2 A:THR223 4.0 14.0 1.0
C2 A:BGC1337 4.0 11.4 1.0
CD1 A:TRP265 4.1 14.9 1.0
CA A:LEU264 4.1 15.0 1.0
CD2 A:LEU264 4.1 22.3 1.0
N A:LEU264 4.2 15.7 1.0
CA A:SER227 4.3 18.3 1.0
C4 A:BGC1336 4.3 11.3 1.0
C1 A:BGC1337 4.4 10.8 1.0
NE1 A:TRP265 4.4 13.9 1.0
CB A:MET263 4.4 14.5 1.0
CA A:MET263 4.7 14.2 1.0
O A:HOH2358 4.8 19.7 1.0
OG A:SER227 4.9 18.7 1.0
C A:LEU264 4.9 14.9 1.0
O5 A:BGC1336 5.0 12.2 1.0
O A:HOH2249 5.0 19.8 1.0

Iodine binding site 5 out of 6 in 2wab

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Iodine binding site 5 out of 6 in the Structure of An Active Site Mutant of A Family Two Carbohydrate Esterase From Clostridium Thermocellum in Complex with Celluohexase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Structure of An Active Site Mutant of A Family Two Carbohydrate Esterase From Clostridium Thermocellum in Complex with Celluohexase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1350

b:22.4
occ:0.33
 O A:HOH2335 2.7 24.4 1.0
O3 A:GOL1341 2.7 28.1 1.0
NE A:ARG322 3.4 17.0 1.0
C3 A:GOL1341 3.4 32.2 1.0
CD A:PRO297 3.5 14.7 1.0
CA A:MET319 3.8 11.2 1.0
C1 A:GOL1341 3.8 35.8 1.0
O A:LEU318 3.8 12.1 1.0
N A:MET319 3.8 11.0 1.0
C A:LEU318 3.9 12.7 1.0
CD1 A:PHE296 3.9 9.9 1.0
CD A:ARG322 4.0 18.1 1.0
CB A:PHE296 4.1 11.5 1.0
CA A:PHE296 4.1 13.4 1.0
CG A:MET319 4.2 10.5 1.0
CB A:ARG322 4.2 12.0 1.0
C2 A:GOL1341 4.3 35.0 1.0
N A:PRO297 4.3 14.9 1.0
CB A:LEU318 4.3 12.7 1.0
O A:HOH2332 4.3 17.8 1.0
CZ A:ARG322 4.4 22.6 1.0
CG A:PRO297 4.4 16.3 1.0
NH2 A:ARG322 4.4 23.8 1.0
CG A:PHE296 4.5 11.1 1.0
C A:PHE296 4.6 13.0 1.0
CB A:MET319 4.6 10.6 1.0
CA A:LEU318 4.7 12.8 1.0
CG A:ARG322 4.7 15.5 1.0
C A:MET319 4.9 11.4 1.0
O1 A:GOL1341 4.9 37.0 1.0
CE1 A:PHE296 5.0 12.2 1.0

Iodine binding site 6 out of 6 in 2wab

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Iodine binding site 6 out of 6 in the Structure of An Active Site Mutant of A Family Two Carbohydrate Esterase From Clostridium Thermocellum in Complex with Celluohexase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Structure of An Active Site Mutant of A Family Two Carbohydrate Esterase From Clostridium Thermocellum in Complex with Celluohexase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1351

b:31.9
occ:0.50
 O A:HOH2276 2.9 42.6 1.0
O A:HOH2278 3.4 36.6 1.0
O A:HOH2274 4.1 25.0 1.0
CB A:ASP253 4.2 13.6 1.0
O A:ASP253 4.4 13.2 1.0
NZ A:LYS290 4.6 21.4 1.0
CG A:ASP253 5.0 15.5 1.0

Reference:

C.Montanier, V.A.Money, V.M.R.Pires, J.E.Flint, B.A.Pinheiro, A.Goyal, J.A.M.Prates, A.Izumi, H.Stalbrand, C.Morland, A.Cartmell, K.Kolenova, E.Topakas, E.J.Dodson, D.N.Bolam, G.J.Davies, C.M.G.A.Fontes, H.J.Gilbert. The Active Site of A Carbohydrate Esterase Displays Divergent Catalytic and Noncatalytic Binding Functions. Plos Biol. V. 7 E71 2009.
ISSN: ISSN 1544-9173
PubMed: 19338387
DOI: 10.1371/JOURNAL.PBIO.1000071
Page generated: Sun Dec 13 19:25:32 2020

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