Chlorine in PDB 3way: Crystal Structure of Autotaxin in Complex with 4BOA

All present enzymatic activity of Crystal Structure of Autotaxin in Complex with 4BOA:
3.1.4.39;

The structure of Crystal Structure of Autotaxin in Complex with 4BOA, PDB code: 3way was solved by H.Nishimasu, R.Ishitani, O.Nureki, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.23 / 1.75
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.556, 94.524, 75.242, 90.00, 93.98, 90.00
R / Rfree (%)	18.1 / 22.1

The structure of Crystal Structure of Autotaxin in Complex with 4BOA also contains other interesting chemical elements:

Potassium	(K)	1 atom
Zinc	(Zn)	2 atoms
Calcium	(Ca)	1 atom
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of Autotaxin in Complex with 4BOA (pdb code 3way). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Autotaxin in Complex with 4BOA, PDB code: 3way:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Autotaxin in Complex with 4BOA


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 Autotaxin in Complex with 4BOA within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl931 b:33.0 occ:0.68 CLN A:DWY931 0.0 33.0 0.7 CAB A:DWY931 1.7 27.1 0.7 CAD A:DWY931 1.8 26.4 0.3 CAC A:DWY931 2.6 26.8 0.3 CAA A:DWY931 2.7 23.6 0.7 CAC A:DWY931 2.7 26.7 0.7 CAE A:DWY931 2.8 24.2 0.3 CLM A:DWY931 2.9 32.3 0.3 CLM A:DWY931 3.2 36.8 0.7 O A:LEU213 3.5 15.2 1.0 CB A:LEU213 3.7 14.1 1.0 C A:LEU213 3.8 14.5 1.0 CZ A:PHE274 3.8 37.0 1.0 CAB A:DWY931 3.9 29.0 0.3 CAF A:DWY931 4.0 24.1 0.7 CAD A:DWY931 4.0 29.2 0.7 CAF A:DWY931 4.1 24.2 0.3 CB A:ALA217 4.1 18.6 1.0 CH2 A:TRP260 4.1 20.4 1.0 CZ3 A:TRP260 4.2 22.1 1.0 CA A:LEU213 4.3 12.8 1.0 N A:TYR214 4.4 14.0 1.0 CE2 A:PHE274 4.4 39.1 1.0 CAA A:DWY931 4.5 25.5 0.3 CAE A:DWY931 4.5 25.5 0.7 CE1 A:PHE274 4.6 37.7 1.0 CA A:TYR214 4.6 16.1 1.0 CG A:LEU213 4.7 18.3 1.0 CD1 A:LEU213 4.7 17.8 1.0 CD2 A:LEU213 4.9 19.7 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Autotaxin in Complex with 4BOA


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 Autotaxin in Complex with 4BOA within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl931 b:23.6 occ:0.32 CLN A:DWY931 0.0 23.6 0.3 CAD A:DWY931 1.6 29.2 0.7 CAB A:DWY931 1.7 29.0 0.3 CAC A:DWY931 2.5 26.7 0.7 CAE A:DWY931 2.7 25.5 0.7 CAA A:DWY931 2.7 25.5 0.3 CAC A:DWY931 2.7 26.8 0.3 CLM A:DWY931 3.0 36.8 0.7 CLM A:DWY931 3.2 32.3 0.3 CG2 A:ILE167 3.3 17.7 1.0 CB A:ALA304 3.6 20.6 1.0 OG A:SER169 3.8 22.4 1.0 CAB A:DWY931 3.8 27.1 0.7 CAF A:DWY931 3.9 24.1 0.7 CAF A:DWY931 4.0 24.2 0.3 CAD A:DWY931 4.0 26.4 0.3 CB A:ILE167 4.0 14.5 1.0 CB A:SER169 4.0 19.2 1.0 CD2 A:PHE273 4.1 29.0 1.0 CE2 A:PHE273 4.3 33.3 1.0 CAA A:DWY931 4.4 23.6 0.7 O A:PHE305 4.5 17.3 1.0 CAE A:DWY931 4.5 24.2 0.3 O A:ILE167 4.6 17.9 1.0 CD1 A:ILE167 4.6 23.9 1.0 CA A:ALA304 4.8 15.0 1.0 CG1 A:ILE167 4.9 18.1 1.0 CAG A:DWY931 5.0 23.5 0.7 C A:ILE167 5.0 15.6 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Autotaxin in Complex with 4BOA


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 Autotaxin in Complex with 4BOA within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl931 b:36.8 occ:0.68 CLM A:DWY931 0.0 36.8 0.7 CLM A:DWY931 0.4 32.3 0.3 CAC A:DWY931 1.8 26.7 0.7 CAC A:DWY931 1.9 26.8 0.3 CAB A:DWY931 2.7 29.0 0.3 CAD A:DWY931 2.8 29.2 0.7 CAB A:DWY931 2.8 27.1 0.7 CLN A:DWY931 3.0 23.6 0.3 CAD A:DWY931 3.0 26.4 0.3 CLN A:DWY931 3.2 33.0 0.7 O A:LEU213 3.9 15.2 1.0 CAA A:DWY931 4.1 25.5 0.3 CAE A:DWY931 4.1 25.5 0.7 CAA A:DWY931 4.1 23.6 0.7 CB A:ALA217 4.1 18.6 1.0 CD2 A:PHE273 4.2 29.0 1.0 CE2 A:PHE273 4.2 33.3 1.0 CAE A:DWY931 4.2 24.2 0.3 CB A:LEU216 4.3 16.2 1.0 N A:ALA217 4.3 12.8 1.0 CA A:ALA217 4.4 14.1 1.0 CAF A:DWY931 4.6 24.1 0.7 CAF A:DWY931 4.7 24.2 0.3 C A:LEU216 4.7 16.1 1.0 C A:LEU213 4.8 14.5 1.0 CZ3 A:TRP260 4.9 22.1 1.0 CD2 A:LEU213 4.9 19.7 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Autotaxin in Complex with 4BOA


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Autotaxin in Complex with 4BOA within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl931 b:32.3 occ:0.32 CLM A:DWY931 0.0 32.3 0.3 CLM A:DWY931 0.4 36.8 0.7 CAC A:DWY931 1.7 26.7 0.7 CAC A:DWY931 1.7 26.8 0.3 CAB A:DWY931 2.5 27.1 0.7 CAD A:DWY931 2.7 26.4 0.3 CAB A:DWY931 2.7 29.0 0.3 CAD A:DWY931 2.8 29.2 0.7 CLN A:DWY931 2.9 33.0 0.7 CLN A:DWY931 3.2 23.6 0.3 O A:LEU213 3.6 15.2 1.0 CAA A:DWY931 3.9 23.6 0.7 CAE A:DWY931 4.0 24.2 0.3 CAA A:DWY931 4.0 25.5 0.3 CAE A:DWY931 4.0 25.5 0.7 CB A:ALA217 4.1 18.6 1.0 CB A:LEU216 4.2 16.2 1.0 N A:ALA217 4.3 12.8 1.0 CA A:ALA217 4.4 14.1 1.0 CD2 A:PHE273 4.4 29.0 1.0 CAF A:DWY931 4.4 24.1 0.7 C A:LEU213 4.5 14.5 1.0 CAF A:DWY931 4.5 24.2 0.3 CE2 A:PHE273 4.5 33.3 1.0 CD2 A:LEU213 4.6 19.7 1.0 CA A:LEU213 4.7 12.8 1.0 CB A:LEU213 4.7 14.1 1.0 C A:LEU216 4.8 16.1 1.0 CD1 A:LEU216 4.9 27.8 1.0 CZ3 A:TRP260 5.0 22.1 1.0

M.Kawaguchi, T.Okabe, S.Okudaira, H.Nishimasu, R.Ishitani, H.Kojima, O.Nureki, J.Aoki, T.Nagano. Screening and X-Ray Crystal Structure-Based Optimization of Autotaxin (ENPP2) Inhibitors, Using A Newly Developed Fluorescence Probe Acs Chem.Biol. V. 8 1713 2013.
ISSN: ISSN 1554-8929
PubMed: 23688339
DOI: 10.1021/CB400150C