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Iodine in PDB 2xrg: Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor

Enzymatic activity of Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor

All present enzymatic activity of Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor, PDB code: 2xrg was solved by J.Hausmann, H.M.H.G.Albers, A.Perrakis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.39 / 3.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 63.995, 90.204, 152.672, 90.00, 90.00, 90.00
R / Rfree (%) 20.1 / 25.47

Other elements in 2xrg:

The structure of Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor also contains other interesting chemical elements:

Fluorine (F) 1 atom
Zinc (Zn) 2 atoms
Calcium (Ca) 1 atom

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor (pdb code 2xrg). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 5 binding sites of Iodine where determined in the Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor, PDB code: 2xrg:
Jump to Iodine binding site number: 1; 2; 3; 4; 5;

Iodine binding site 1 out of 5 in 2xrg

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Iodine binding site 1 out of 5 in the Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1866

b:0.7
occ:1.00
 NH2 A:ARG393 3.4 61.9 1.0
OG A:SER240 3.5 59.7 1.0
OG A:SER231 3.7 50.3 1.0
C A:MET232 4.0 41.9 1.0
NE2 A:HIS242 4.2 56.3 1.0
O A:MET232 4.2 42.5 1.0
CB A:TYR233 4.2 42.7 1.0
N A:TYR233 4.2 39.0 1.0
N A:MET232 4.3 36.3 1.0
CA A:MET232 4.3 36.0 1.0
CZ A:ARG393 4.5 76.7 1.0
C A:SER231 4.6 39.2 1.0
CA A:TYR233 4.7 40.4 1.0
CG2 A:VAL385 4.8 48.8 1.0
NE A:ARG393 4.8 61.5 1.0
CB A:SER231 4.8 40.2 1.0
O A:SER231 4.8 37.9 1.0
CB A:SER240 4.9 52.0 1.0
CD2 A:HIS242 5.0 55.5 1.0
CE1 A:HIS242 5.0 57.4 1.0

Iodine binding site 2 out of 5 in 2xrg

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Iodine binding site 2 out of 5 in the Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1867

b:0.5
occ:1.00
 N A:SER846 3.5 50.7 1.0
OG A:SER846 3.6 63.5 1.0
CB A:SER846 3.8 54.3 1.0
NE A:ARG540 4.0 96.3 1.0
CB A:TYR845 4.0 54.1 1.0
N A:TYR845 4.0 54.5 1.0
CA A:SER846 4.2 49.3 1.0
C A:TYR845 4.2 54.2 1.0
CA A:TYR845 4.2 52.5 1.0
CD A:PRO541 4.3 59.4 1.0
NH2 A:ARG540 4.4 92.5 1.0
CZ A:ARG540 4.7 0.7 1.0
CG A:PRO541 4.9 62.0 1.0
CD A:ARG540 4.9 89.4 1.0
CB A:SER844 5.0 60.2 1.0

Iodine binding site 3 out of 5 in 2xrg

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Iodine binding site 3 out of 5 in the Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1868

b:1.0
occ:1.00
 OE1 A:GLU847 3.6 71.8 1.0
CA A:PRO787 3.6 44.5 1.0
CB A:PRO787 3.6 45.6 1.0
N A:LEU788 3.6 41.7 1.0
CD A:ARG843 3.8 68.2 1.0
CG A:ARG843 3.9 61.7 1.0
CB A:GLU847 4.0 51.5 1.0
CD A:GLU847 4.2 83.6 1.0
C A:PRO787 4.2 47.3 1.0
CG A:GLU847 4.2 63.6 1.0
O A:GLU847 4.2 49.1 1.0
CG A:PRO787 4.5 51.8 1.0
C A:GLU847 4.6 50.2 1.0
O A:LEU788 4.7 41.8 1.0
CA A:LEU788 4.7 40.6 1.0
N A:PRO787 4.8 47.2 1.0
CA A:GLU847 4.9 48.2 1.0
CB A:LEU788 4.9 39.7 1.0
CG A:LEU788 4.9 45.5 1.0
CB A:ARG843 4.9 55.1 1.0
CD1 A:LEU851 4.9 42.5 1.0

Iodine binding site 4 out of 5 in 2xrg

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Iodine binding site 4 out of 5 in the Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1869

b:0.2
occ:1.00
 CB A:SER636 3.6 65.9 1.0
NH2 A:ARG594 3.7 91.3 1.0
OD2 A:ASP782 3.7 74.5 1.0
CA A:SER636 3.8 60.1 1.0
CG A:ASP782 4.1 68.2 1.0
CA A:GLY729 4.2 39.0 1.0
N A:ASP782 4.2 52.0 1.0
N A:SER636 4.3 58.3 1.0
CG2 A:THR634 4.4 54.8 1.0
CB A:ALA781 4.4 47.4 1.0
N A:ALA781 4.4 50.5 1.0
CB A:ASP782 4.4 55.7 1.0
NH1 A:ARG594 4.6 88.9 1.0
CZ A:ARG594 4.6 0.0 1.0
CB A:PRO780 4.7 57.0 1.0
OD1 A:ASP782 4.7 70.3 1.0
CA A:ALA781 4.8 48.5 1.0
O A:ILE635 4.8 57.5 1.0
C A:ILE635 4.8 58.8 1.0
OG A:SER636 4.9 75.5 1.0
C A:ALA781 4.9 53.7 1.0
C A:GLY729 5.0 40.8 1.0
CA A:ASP782 5.0 52.9 1.0

Iodine binding site 5 out of 5 in 2xrg

Go back to Iodine Binding Sites List in 2xrg
Iodine binding site 5 out of 5 in the Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1870

b:54.2
occ:1.00
 N A:ASN230 3.8 31.9 1.0
NH1 A:ARG391 4.1 38.3 1.0
CA A:GLY229 4.1 31.8 1.0
CG1 A:VAL385 4.2 47.4 1.0
N A:SER231 4.2 34.9 1.0
CD1 A:LEU389 4.3 35.6 1.0
O A:SER231 4.4 37.9 1.0
C A:GLY229 4.4 35.6 1.0
CB A:ASN230 4.6 31.6 1.0
CD2 A:LEU389 4.6 37.6 1.0
NH2 A:ARG391 4.6 30.4 1.0
CE A:LYS208 4.7 68.1 1.0
CA A:ASN230 4.7 32.6 1.0
CG A:LYS208 4.7 47.8 1.0
CG A:LEU389 4.8 35.9 1.0
CZ A:ARG391 4.8 50.3 1.0
CD A:LYS208 4.8 58.1 1.0

Reference:

J.Hausmann, S.Kamtekar, E.Christodoulou, J.E.Day, T.Wu, Z.Fulkerson, H.M.H.G.Albers, L.A.Van Meeteren, A.J.Houben, L.Van Zeijl, S.Jansen, M.Andries, T.Hall, L.E.Pegg, T.E.Benson, M.Kasiem, K.Harlos, C.W.Kooi, S.S.Smyth, H.Ovaa, M.Bollen, A.J.Morris, W.H.Moolenaar, A.Perrakis. Structural Basis of Substrate Discrimination and Integrin Binding By Autotaxin. Nat.Struct.Mol.Biol. V. 18 198 2011.
ISSN: ISSN 1545-9993
PubMed: 21240271
DOI: 10.1038/NSMB.1980
Page generated: Sun Dec 13 19:25:43 2020

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