Atomistry » Iodine » PDB 2qqt-2y5e » 2wab
Atomistry »
  Iodine »
    PDB 2qqt-2y5e »
      2wab »

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

Go back to Iodine Binding Sites List in 2wab
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

Go back to Iodine Binding Sites List in 2wab
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

Go back to Iodine Binding Sites List in 2wab
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

Go back to Iodine Binding Sites List in 2wab
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

Go back to Iodine Binding Sites List in 2wab
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

Go back to Iodine Binding Sites List in 2wab
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 Aug 11 14:27:01 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy