Chlorine in PDB 6y5m: Crystal Structure of Mouse Autotaxin in Complex with Compound 1A

Enzymatic activity of Crystal Structure of Mouse Autotaxin in Complex with Compound 1A

All present enzymatic activity of Crystal Structure of Mouse Autotaxin in Complex with Compound 1A:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Mouse Autotaxin in Complex with Compound 1A, PDB code: 6y5m was solved by M.Faller, F.Zink, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 57.89 / 2.01
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 61.257, 61.199, 67.827, 87.55, 73.05, 80.76
R / Rfree (%) 16.5 / 19.5

Other elements in 6y5m:

The structure of Crystal Structure of Mouse Autotaxin in Complex with Compound 1A also contains other interesting chemical elements:

Fluorine (F) 1 atom
Zinc (Zn) 2 atoms
Sodium (Na) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Mouse Autotaxin in Complex with Compound 1A (pdb code 6y5m). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Mouse Autotaxin in Complex with Compound 1A, PDB code: 6y5m:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 6y5m

Go back to Chlorine Binding Sites List in 6y5m
Chlorine binding site 1 out of 3 in the Crystal Structure of Mouse Autotaxin in Complex with Compound 1A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Mouse Autotaxin in Complex with Compound 1A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl912

b:63.7
occ:1.00
OG A:SER807 2.6 37.6 1.0
O A:HOH1114 2.7 28.8 1.0
O A:SER804 2.7 28.7 1.0
O A:HOH1439 2.7 44.3 1.0
O A:ASN801 2.7 27.7 1.0
O A:HOH1106 2.8 41.7 1.0
C A:ASN801 3.5 27.6 1.0
C A:SER804 3.7 29.8 1.0
CB A:SER807 3.7 35.4 1.0
CA A:ASP802 3.8 28.4 1.0
N A:ASP802 4.0 27.4 1.0
N A:SER807 4.2 33.8 1.0
O A:HOH1070 4.2 34.6 1.0
C A:ASP802 4.3 28.9 1.0
O A:ASP802 4.3 28.7 1.0
CA A:CYS805 4.4 32.5 1.0
CB A:ASN801 4.4 27.6 1.0
N A:CYS805 4.4 31.1 1.0
O A:CYS805 4.4 33.4 1.0
CA A:SER807 4.4 34.4 1.0
C A:CYS805 4.5 33.5 1.0
O A:HOH1025 4.5 39.2 1.0
CA A:ASN801 4.5 27.6 1.0
OD1 A:ASP802 4.5 38.8 1.0
N A:SER804 4.6 27.9 1.0
CA A:SER804 4.6 28.6 1.0
O A:HOH1314 4.7 34.6 1.0
CB A:SER804 4.9 28.2 1.0

Chlorine binding site 2 out of 3 in 6y5m

Go back to Chlorine Binding Sites List in 6y5m
Chlorine binding site 2 out of 3 in the Crystal Structure of Mouse Autotaxin in Complex with Compound 1A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Mouse Autotaxin in Complex with Compound 1A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl913

b:30.0
occ:1.00
CL1 A:O9W913 0.0 30.0 1.0
C2 A:O9W913 1.7 29.0 1.0
C1 A:O9W913 2.7 28.3 1.0
C3 A:O9W913 2.7 28.6 1.0
CB A:LEU216 3.8 24.6 1.0
N A:ALA217 3.9 21.5 1.0
O A:LEU213 3.9 20.1 1.0
C4 A:O9W913 4.0 28.3 1.0
C33 A:O9W913 4.0 27.4 1.0
C A:LEU216 4.1 22.8 1.0
CA A:ALA217 4.1 21.9 1.0
CB A:ALA217 4.2 21.5 1.0
CE2 A:PHE273 4.3 27.6 1.0
CD2 A:PHE273 4.5 27.1 1.0
CG2 A:ILE167 4.5 24.6 1.0
C5 A:O9W913 4.5 27.6 1.0
O A:LEU216 4.6 23.6 1.0
CA A:LEU216 4.6 23.6 1.0
CD1 A:ILE167 4.8 25.6 1.0
CD1 A:LEU216 4.9 30.2 1.0
C A:LEU213 4.9 20.3 1.0
CG A:LEU216 4.9 28.8 1.0

Chlorine binding site 3 out of 3 in 6y5m

Go back to Chlorine Binding Sites List in 6y5m
Chlorine binding site 3 out of 3 in the Crystal Structure of Mouse Autotaxin in Complex with Compound 1A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Mouse Autotaxin in Complex with Compound 1A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl914

b:74.6
occ:1.00
O A:HOH1371 4.0 55.4 1.0
CG A:TRP254 4.0 24.7 1.0
F24 A:O9W913 4.0 42.7 1.0
CD2 A:TRP254 4.0 24.8 1.0
CD1 A:TRP254 4.1 25.3 1.0
CE2 A:TRP254 4.2 25.3 1.0
NE1 A:TRP254 4.2 25.7 1.0
CD2 A:HIS251 4.2 45.2 1.0
CZ A:PHE274 4.3 32.1 1.0
CE2 A:PHE274 4.5 32.5 1.0
CE3 A:TRP254 4.6 25.5 1.0
CB A:TRP254 4.6 24.7 1.0
NE2 A:HIS251 4.7 46.8 1.0
CZ2 A:TRP254 4.8 25.8 1.0
CE1 A:PHE274 5.0 32.5 1.0

Reference:

C.G.Thomson, D.Legrand, M.Dowling, D.Beattie, L.Elphick, M.Faller, M.Freeman, E.Hardaker, V.Head, R.Hemmig, J.Hill, A.Lister, D.Pascoe, S.Rieffel, B.Shresta, O.Steward, F.Zink. Development of Autotaxin Inhibitors: A Series of Tetrazole Cinnamides. Bioorg.Med.Chem.Lett. 27663 2020.
ISSN: ESSN 1464-3405
PubMed: 33160025
DOI: 10.1016/J.BMCL.2020.127663
Page generated: Sat Dec 12 14:38:56 2020

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy