Iodine in PDB 5ijs: Crystal Structure of Autotaxin with Orthovanadate Bound As A Trigonal Bipyramidal Intermediate Analog
Enzymatic activity of Crystal Structure of Autotaxin with Orthovanadate Bound As A Trigonal Bipyramidal Intermediate Analog
All present enzymatic activity of Crystal Structure of Autotaxin with Orthovanadate Bound As A Trigonal Bipyramidal Intermediate Analog:
3.1.4.39;
Protein crystallography data
The structure of Crystal Structure of Autotaxin with Orthovanadate Bound As A Trigonal Bipyramidal Intermediate Analog, PDB code: 5ijs
was solved by
J.Hausmann,
R.P.Joosten,
A.Perrakis,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
40.00 /
2.20
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
53.750,
63.450,
70.550,
99.33,
105.91,
99.51
|
R / Rfree (%)
|
20.3 /
23.9
|
Other elements in 5ijs:
The structure of Crystal Structure of Autotaxin with Orthovanadate Bound As A Trigonal Bipyramidal Intermediate Analog also contains other interesting chemical elements:
Iodine Binding Sites:
The binding sites of Iodine atom in the Crystal Structure of Autotaxin with Orthovanadate Bound As A Trigonal Bipyramidal Intermediate Analog
(pdb code 5ijs). This binding sites where shown within
5.0 Angstroms radius around Iodine atom.
In total 6 binding sites of Iodine where determined in the
Crystal Structure of Autotaxin with Orthovanadate Bound As A Trigonal Bipyramidal Intermediate Analog, PDB code: 5ijs:
Jump to Iodine binding site number:
1;
2;
3;
4;
5;
6;
Iodine binding site 1 out
of 6 in 5ijs
Go back to
Iodine Binding Sites List in 5ijs
Iodine binding site 1 out
of 6 in the Crystal Structure of Autotaxin with Orthovanadate Bound As A Trigonal Bipyramidal Intermediate Analog
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 with Orthovanadate Bound As A Trigonal Bipyramidal Intermediate Analog within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I907
b:69.5
occ:0.50
|
NH2
|
A:ARG393
|
3.5
|
42.4
|
1.0
|
C
|
A:MET232
|
3.7
|
27.8
|
1.0
|
N
|
A:MET232
|
3.8
|
28.0
|
1.0
|
CA
|
A:MET232
|
3.8
|
28.3
|
1.0
|
N
|
A:TYR233
|
3.9
|
27.9
|
1.0
|
O
|
A:MET232
|
4.1
|
27.3
|
1.0
|
C
|
A:SER231
|
4.2
|
29.7
|
1.0
|
OG
|
A:SER240
|
4.2
|
34.0
|
1.0
|
CG2
|
A:VAL385
|
4.2
|
33.0
|
1.0
|
CB
|
A:SER231
|
4.3
|
35.2
|
1.0
|
CB
|
A:TYR233
|
4.4
|
27.5
|
1.0
|
CE1
|
A:HIS242
|
4.4
|
39.1
|
1.0
|
O
|
A:SER231
|
4.6
|
29.3
|
1.0
|
CA
|
A:TYR233
|
4.6
|
27.8
|
1.0
|
CZ
|
A:ARG393
|
4.6
|
42.3
|
1.0
|
O
|
A:HOH1017
|
4.7
|
31.4
|
1.0
|
CA
|
A:SER231
|
4.8
|
33.0
|
1.0
|
CB
|
A:SER240
|
4.9
|
33.2
|
1.0
|
NH1
|
A:ARG393
|
4.9
|
42.9
|
1.0
|
|
Iodine binding site 2 out
of 6 in 5ijs
Go back to
Iodine Binding Sites List in 5ijs
Iodine binding site 2 out
of 6 in the Crystal Structure of Autotaxin with Orthovanadate Bound As A Trigonal Bipyramidal Intermediate Analog
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 with Orthovanadate Bound As A Trigonal Bipyramidal Intermediate Analog within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I908
b:91.4
occ:0.55
|
NE2
|
A:HIS251
|
3.7
|
33.1
|
1.0
|
CD2
|
A:HIS251
|
3.7
|
32.3
|
1.0
|
N
|
A:ARG252
|
3.9
|
27.9
|
1.0
|
CB
|
A:ASN250
|
3.9
|
36.2
|
1.0
|
CB
|
A:ARG252
|
3.9
|
28.3
|
1.0
|
CG
|
A:ARG252
|
3.9
|
28.4
|
1.0
|
N
|
A:HIS251
|
4.0
|
30.8
|
1.0
|
CE1
|
A:HIS251
|
4.1
|
32.3
|
1.0
|
CG
|
A:HIS251
|
4.2
|
31.1
|
1.0
|
CD
|
A:ARG252
|
4.3
|
29.5
|
1.0
|
CG
|
A:ASN250
|
4.3
|
39.7
|
1.0
|
ND1
|
A:HIS251
|
4.4
|
31.3
|
1.0
|
CA
|
A:ASN250
|
4.4
|
34.7
|
1.0
|
C
|
A:ASN250
|
4.5
|
32.8
|
1.0
|
CA
|
A:ARG252
|
4.5
|
27.7
|
1.0
|
OD1
|
A:ASN250
|
4.6
|
39.8
|
1.0
|
CA
|
A:HIS251
|
4.8
|
29.6
|
1.0
|
C
|
A:HIS251
|
4.8
|
28.1
|
1.0
|
NE
|
A:ARG252
|
4.9
|
30.0
|
1.0
|
|
Iodine binding site 3 out
of 6 in 5ijs
Go back to
Iodine Binding Sites List in 5ijs
Iodine binding site 3 out
of 6 in the Crystal Structure of Autotaxin with Orthovanadate Bound As A Trigonal Bipyramidal Intermediate Analog
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 with Orthovanadate Bound As A Trigonal Bipyramidal Intermediate Analog within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I909
b:42.4
occ:1.00
|
N
|
A:ASN230
|
3.6
|
32.4
|
1.0
|
NH1
|
A:ARG391
|
3.7
|
35.8
|
1.0
|
CA
|
A:GLY229
|
4.0
|
29.8
|
1.0
|
CD2
|
A:LEU389
|
4.0
|
38.5
|
1.0
|
N
|
A:SER231
|
4.0
|
33.0
|
1.0
|
CG1
|
A:VAL385
|
4.1
|
30.5
|
1.0
|
O
|
A:SER231
|
4.2
|
29.3
|
1.0
|
C
|
A:GLY229
|
4.2
|
31.9
|
1.0
|
CE
|
A:LYS208
|
4.3
|
31.2
|
1.0
|
CB
|
A:ASN230
|
4.4
|
30.7
|
1.0
|
CG
|
A:LYS208
|
4.4
|
28.2
|
1.0
|
CA
|
A:ASN230
|
4.4
|
32.1
|
1.0
|
CD1
|
A:LEU389
|
4.7
|
36.9
|
1.0
|
CG
|
A:LEU389
|
4.7
|
35.0
|
1.0
|
CZ
|
A:ARG391
|
4.7
|
34.0
|
1.0
|
C
|
A:ASN230
|
4.7
|
31.6
|
1.0
|
NH2
|
A:ARG391
|
4.8
|
35.8
|
1.0
|
CD
|
A:LYS208
|
4.8
|
30.8
|
1.0
|
CA
|
A:SER231
|
4.9
|
33.0
|
1.0
|
CB
|
A:SER231
|
5.0
|
35.2
|
1.0
|
C
|
A:SER231
|
5.0
|
29.7
|
1.0
|
|
Iodine binding site 4 out
of 6 in 5ijs
Go back to
Iodine Binding Sites List in 5ijs
Iodine binding site 4 out
of 6 in the Crystal Structure of Autotaxin with Orthovanadate Bound As A Trigonal Bipyramidal Intermediate Analog
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 with Orthovanadate Bound As A Trigonal Bipyramidal Intermediate Analog within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I910
b:49.1
occ:0.45
|
OD1
|
A:ASP782
|
3.4
|
48.2
|
1.0
|
CG
|
A:ASP782
|
3.6
|
47.8
|
1.0
|
CA
|
A:SER636
|
3.9
|
37.1
|
1.0
|
N
|
A:ASP782
|
3.9
|
40.9
|
1.0
|
N
|
A:ALA781
|
3.9
|
36.5
|
1.0
|
OD2
|
A:ASP782
|
4.0
|
50.5
|
1.0
|
CG2
|
A:THR634
|
4.1
|
33.5
|
1.0
|
CB
|
A:SER636
|
4.1
|
39.6
|
1.0
|
CA
|
A:GLY729
|
4.1
|
26.9
|
1.0
|
CB
|
A:ALA781
|
4.1
|
36.8
|
1.0
|
CB
|
A:ASP782
|
4.2
|
45.8
|
1.0
|
CB
|
A:PRO780
|
4.3
|
38.2
|
1.0
|
O
|
A:ILE635
|
4.3
|
36.1
|
1.0
|
CA
|
A:ALA781
|
4.4
|
37.5
|
1.0
|
N
|
A:SER636
|
4.4
|
36.4
|
1.0
|
C
|
A:ALA781
|
4.6
|
38.4
|
1.0
|
O
|
A:ASN728
|
4.6
|
28.7
|
1.0
|
C
|
A:ILE635
|
4.7
|
35.2
|
1.0
|
CA
|
A:ASP782
|
4.7
|
43.0
|
1.0
|
C
|
A:PRO780
|
4.7
|
36.2
|
1.0
|
C
|
A:GLY729
|
4.8
|
26.3
|
1.0
|
CA
|
A:PRO780
|
4.9
|
36.9
|
1.0
|
N
|
A:GLY729
|
5.0
|
27.7
|
1.0
|
C
|
A:SER636
|
5.0
|
36.6
|
1.0
|
N
|
A:LYS637
|
5.0
|
36.9
|
1.0
|
|
Iodine binding site 5 out
of 6 in 5ijs
Go back to
Iodine Binding Sites List in 5ijs
Iodine binding site 5 out
of 6 in the Crystal Structure of Autotaxin with Orthovanadate Bound As A Trigonal Bipyramidal Intermediate Analog
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 with Orthovanadate Bound As A Trigonal Bipyramidal Intermediate Analog within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I911
b:49.2
occ:0.30
|
OE2
|
A:GLU847
|
2.8
|
51.2
|
1.0
|
N
|
A:LEU788
|
3.6
|
31.4
|
1.0
|
CD
|
A:GLU847
|
3.7
|
54.5
|
1.0
|
CG
|
A:GLU847
|
3.7
|
50.1
|
1.0
|
CB
|
A:PRO787
|
3.9
|
33.8
|
1.0
|
CA
|
A:PRO787
|
4.0
|
33.6
|
1.0
|
O
|
A:GLU847
|
4.1
|
33.3
|
1.0
|
CD2
|
A:LEU851
|
4.1
|
31.4
|
1.0
|
O
|
A:LEU788
|
4.2
|
30.3
|
1.0
|
CB
|
A:LEU851
|
4.2
|
29.6
|
1.0
|
CG
|
A:ARG843
|
4.2
|
38.6
|
1.0
|
CD1
|
A:LEU851
|
4.3
|
30.9
|
1.0
|
C
|
A:PRO787
|
4.3
|
32.6
|
1.0
|
CG
|
A:LEU851
|
4.4
|
31.1
|
1.0
|
CB
|
A:LEU788
|
4.4
|
30.5
|
1.0
|
CA
|
A:LEU788
|
4.5
|
31.6
|
1.0
|
CD1
|
A:ILE848
|
4.6
|
37.3
|
1.0
|
C
|
A:GLU847
|
4.6
|
37.4
|
1.0
|
CG
|
A:LEU788
|
4.6
|
31.3
|
1.0
|
CB
|
A:GLU847
|
4.6
|
44.4
|
1.0
|
CB
|
A:ARG843
|
4.7
|
37.1
|
1.0
|
NE
|
A:ARG843
|
4.8
|
42.2
|
1.0
|
C
|
A:LEU788
|
4.8
|
31.8
|
1.0
|
OE1
|
A:GLU847
|
4.8
|
59.6
|
1.0
|
CD
|
A:ARG843
|
4.9
|
41.0
|
1.0
|
|
Iodine binding site 6 out
of 6 in 5ijs
Go back to
Iodine Binding Sites List in 5ijs
Iodine binding site 6 out
of 6 in the Crystal Structure of Autotaxin with Orthovanadate Bound As A Trigonal Bipyramidal Intermediate Analog
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 6 of Crystal Structure of Autotaxin with Orthovanadate Bound As A Trigonal Bipyramidal Intermediate Analog within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I912
b:80.1
occ:0.40
|
NH1
|
A:ARG746
|
3.8
|
39.3
|
1.0
|
N
|
A:GLU749
|
3.9
|
56.0
|
1.0
|
CA
|
A:THR748
|
4.1
|
49.1
|
1.0
|
CB
|
A:THR748
|
4.4
|
51.2
|
1.0
|
C
|
A:THR748
|
4.4
|
54.2
|
1.0
|
CZ
|
A:PHE625
|
4.5
|
82.0
|
1.0
|
CG2
|
A:THR748
|
4.6
|
50.8
|
1.0
|
CB
|
A:GLU749
|
4.7
|
62.7
|
1.0
|
CA
|
A:GLU749
|
4.8
|
58.6
|
1.0
|
O
|
A:ARG606
|
4.9
|
48.2
|
1.0
|
CE2
|
A:TYR605
|
4.9
|
35.4
|
1.0
|
CD2
|
A:TYR605
|
4.9
|
35.9
|
1.0
|
CZ
|
A:ARG746
|
5.0
|
38.3
|
1.0
|
|
Reference:
J.Hausmann,
W.J.Keune,
A.L.Hipgrave Ederveen,
L.Van Zeijl,
R.P.Joosten,
A.Perrakis.
Structural Snapshots of the Catalytic Cycle of the Phosphodiesterase Autotaxin. J.Struct.Biol. V. 195 199 2016.
ISSN: ESSN 1095-8657
PubMed: 27268273
DOI: 10.1016/J.JSB.2016.06.002
Page generated: Sun Aug 11 21:04:32 2024
|