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Iodine in PDB 3qgn: The Allosteric E*-E Equilibrium Is A Key Property of the Trypsin Fold

Enzymatic activity of The Allosteric E*-E Equilibrium Is A Key Property of the Trypsin Fold

All present enzymatic activity of The Allosteric E*-E Equilibrium Is A Key Property of the Trypsin Fold:
3.4.21.5;

Protein crystallography data

The structure of The Allosteric E*-E Equilibrium Is A Key Property of the Trypsin Fold, PDB code: 3qgn was solved by W.Niu, D.Gohara, Z.Chen, E.Di Cera, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 31.00 / 2.10
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 122.179, 47.980, 52.011, 90.00, 94.31, 90.00
R / Rfree (%) 18.9 / 24

Other elements in 3qgn:

The structure of The Allosteric E*-E Equilibrium Is A Key Property of the Trypsin Fold also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Iodine Binding Sites:

The binding sites of Iodine atom in the The Allosteric E*-E Equilibrium Is A Key Property of the Trypsin Fold (pdb code 3qgn). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 6 binding sites of Iodine where determined in the The Allosteric E*-E Equilibrium Is A Key Property of the Trypsin Fold, PDB code: 3qgn:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6;

Iodine binding site 1 out of 6 in 3qgn

Go back to Iodine Binding Sites List in 3qgn
Iodine binding site 1 out of 6 in the The Allosteric E*-E Equilibrium Is A Key Property of the Trypsin Fold


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of The Allosteric E*-E Equilibrium Is A Key Property of the Trypsin Fold within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I402

b:63.2
occ:0.50
 O A:HOH150 2.6 66.7 1.0
N A:CYS1 3.4 40.3 1.0
CG B:PRO120 3.5 25.5 1.0
C A:ASP1A 3.5 41.5 1.0
N A:ASP1A 3.6 51.5 1.0
CB A:ASP1A 3.7 48.1 1.0
CA A:ASP1A 3.8 46.7 1.0
CE2 B:PHE114 3.8 30.8 1.0
CA A:CYS1 4.0 36.9 1.0
CD B:PRO120 4.1 24.8 1.0
O A:ASP1A 4.1 38.5 1.0
O A:GLU1C 4.1 56.7 1.0
NE2 B:HIS119 4.3 34.1 1.0
C A:GLU1C 4.3 61.0 1.0
CB A:GLU1C 4.3 65.2 1.0
CD2 B:PHE114 4.5 32.3 1.0
CZ B:PHE114 4.6 29.7 1.0
CE1 B:HIS119 4.6 33.8 1.0
CB A:CYS1 4.6 39.0 1.0
OE1 A:GLU1C 4.7 73.0 1.0
CA A:GLU1C 4.8 64.3 1.0
N A:ALA1B 4.8 63.4 1.0
CB B:PRO120 4.8 23.0 1.0
C A:ALA1B 4.9 56.3 1.0
CG A:ASP1A 4.9 48.2 1.0
N A:GLU1C 5.0 61.4 1.0
OD2 A:ASP1A 5.0 48.3 1.0
CD2 B:HIS119 5.0 31.5 1.0

Iodine binding site 2 out of 6 in 3qgn

Go back to Iodine Binding Sites List in 3qgn
Iodine binding site 2 out of 6 in the The Allosteric E*-E Equilibrium Is A Key Property of the Trypsin Fold


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of The Allosteric E*-E Equilibrium Is A Key Property of the Trypsin Fold within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I401

b:44.0
occ:0.60
 O B:HOH366 3.4 62.1 1.0
N B:MET84 3.6 37.4 1.0
CB B:LYS109 4.0 42.8 1.0
O B:HOH272 4.0 38.0 1.0
O B:HOH361 4.1 56.1 1.0
NZ B:LYS110 4.1 53.2 1.0
CA B:SER83 4.2 36.0 1.0
CB B:MET84 4.2 41.0 1.0
CA B:MET84 4.4 38.2 1.0
C B:SER83 4.4 35.9 1.0
CB B:SER83 4.5 34.4 1.0
O B:MET84 4.5 35.1 1.0
N B:LYS110 4.6 41.2 1.0
CG B:MET84 4.6 45.9 1.0
SD B:MET84 4.7 59.9 1.0
CB B:LYS110 4.7 43.5 1.0
O B:ILE82 4.8 37.7 1.0
CD B:LYS109 4.8 51.5 1.0
C B:MET84 4.9 36.5 1.0
CA B:LYS109 4.9 41.2 1.0
O B:HOH291 4.9 47.5 1.0
CD B:LYS110 4.9 52.0 1.0

Iodine binding site 3 out of 6 in 3qgn

Go back to Iodine Binding Sites List in 3qgn
Iodine binding site 3 out of 6 in the The Allosteric E*-E Equilibrium Is A Key Property of the Trypsin Fold


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of The Allosteric E*-E Equilibrium Is A Key Property of the Trypsin Fold within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I403

b:54.6
occ:0.50
 O B:HOH339 3.4 51.8 1.0
O B:HOH12 3.6 27.4 1.0
NH2 B:ARG165 3.6 39.7 1.0
CB B:PHE181 4.0 27.9 1.0
CG2 B:ILE162 4.2 23.2 1.0
O B:LEU130 4.3 33.4 1.0
NE B:ARG165 4.4 42.9 1.0
CZ B:ARG165 4.5 42.2 1.0
C B:LEU130 4.7 32.1 1.0
CB B:LEU130 4.7 32.9 1.0
CG B:LEU130 4.9 33.8 1.0
CG B:PHE181 4.9 25.2 1.0
O B:VAL163 5.0 30.3 1.0

Iodine binding site 4 out of 6 in 3qgn

Go back to Iodine Binding Sites List in 3qgn
Iodine binding site 4 out of 6 in the The Allosteric E*-E Equilibrium Is A Key Property of the Trypsin Fold


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of The Allosteric E*-E Equilibrium Is A Key Property of the Trypsin Fold within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I404

b:57.2
occ:0.50
 O B:HOH317 3.4 0.4 1.0
N B:TYR76 3.6 74.4 1.0
O B:HOH10 3.9 65.1 1.0
CA B:ARG75 4.1 78.0 1.0
C B:ARG75 4.2 72.1 1.0
CB B:TYR76 4.4 74.4 1.0
CA B:TYR76 4.6 69.6 1.0
O B:THR74 4.7 93.4 1.0
N B:ARG75 4.8 79.2 1.0

Iodine binding site 5 out of 6 in 3qgn

Go back to Iodine Binding Sites List in 3qgn
Iodine binding site 5 out of 6 in the The Allosteric E*-E Equilibrium Is A Key Property of the Trypsin Fold


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of The Allosteric E*-E Equilibrium Is A Key Property of the Trypsin Fold within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I405

b:55.8
occ:0.50
 CG B:LYS236 3.8 45.6 1.0
NZ B:LYS236 4.1 56.8 1.0
CD B:LYS236 4.5 51.7 1.0
CE B:LYS236 4.6 53.6 1.0
CB B:LYS236 4.9 40.0 1.0
O B:HOH341 5.0 43.5 1.0

Iodine binding site 6 out of 6 in 3qgn

Go back to Iodine Binding Sites List in 3qgn
Iodine binding site 6 out of 6 in the The Allosteric E*-E Equilibrium Is A Key Property of the Trypsin Fold


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of The Allosteric E*-E Equilibrium Is A Key Property of the Trypsin Fold within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I406

b:66.5
occ:0.50
 N B:GLY246 3.9 81.8 1.0
N B:GLU247 4.0 96.0 1.0
CA B:PHE245 4.1 77.3 1.0
CB B:GLU247 4.1 0.2 1.0
OE2 B:GLU86 4.2 51.3 1.0
CB B:PHE245 4.2 76.2 1.0
CG B:GLU247 4.3 0.7 1.0
C B:PHE245 4.4 80.0 1.0
CD1 B:PHE245 4.4 81.5 1.0
NZ B:LYS107 4.4 46.0 1.0
CA B:GLU247 4.6 0.2 1.0
CE B:LYS107 4.8 44.5 1.0
CG B:PHE245 4.9 78.3 1.0
CA B:GLY246 4.9 88.6 1.0
C B:GLY246 4.9 95.9 1.0

Reference:

W.Niu, Z.Chen, P.S.Gandhi, A.D.Vogt, N.Pozzi, L.A.Pelc, F.Zapata, E.Di Cera. Crystallographic and Kinetic Evidence of Allostery in A Trypsin-Like Protease. Biochemistry V. 50 6301 2011.
ISSN: ISSN 0006-2960
PubMed: 21707111
DOI: 10.1021/BI200878C
Page generated: Fri Aug 8 15:07:42 2025

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