Atomistry » Chlorine » PDB 3wav-3wnr » 3wav
Atomistry »
  Chlorine »
    PDB 3wav-3wnr »
      3wav »

Chlorine in PDB 3wav: Crystal Structure of Autotaxin in Complex with Compound 10

Enzymatic activity of Crystal Structure of Autotaxin in Complex with Compound 10

All present enzymatic activity of Crystal Structure of Autotaxin in Complex with Compound 10:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Autotaxin in Complex with Compound 10, PDB code: 3wav 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) 33.24 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 61.505, 94.015, 75.446, 90.00, 94.52, 90.00
R / Rfree (%) 18.8 / 22.3

Other elements in 3wav:

The structure of Crystal Structure of Autotaxin in Complex with Compound 10 also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Autotaxin in Complex with Compound 10 (pdb code 3wav). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Autotaxin in Complex with Compound 10, PDB code: 3wav:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3wav

Go back to Chlorine Binding Sites List in 3wav
Chlorine binding site 1 out of 2 in the Crystal Structure of Autotaxin in Complex with Compound 10


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 Compound 10 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl937

b:64.0
occ:1.00
CLD A:DWV937 0.0 64.0 1.0
CAQ A:DWV937 1.7 48.6 1.0
CAH A:DWV937 2.6 47.2 1.0
CAP A:DWV937 2.8 52.4 1.0
CLC A:DWV937 3.3 61.6 1.0
O A:LEU213 3.5 17.8 1.0
CZ3 A:TRP260 3.9 25.0 1.0
CB A:ALA217 3.9 16.9 1.0
C A:LEU213 3.9 17.4 1.0
CH2 A:TRP260 4.0 27.0 1.0
CAO A:DWV937 4.0 42.4 1.0
CB A:LEU213 4.0 19.4 1.0
CAG A:DWV937 4.1 43.1 1.0
CZ A:PHE274 4.1 54.2 1.0
CE1 A:PHE274 4.2 51.5 1.0
CA A:LEU213 4.5 18.1 1.0
CAF A:DWV937 4.6 31.4 1.0
N A:TYR214 4.6 15.6 1.0
CA A:TYR214 4.7 18.1 1.0

Chlorine binding site 2 out of 2 in 3wav

Go back to Chlorine Binding Sites List in 3wav
Chlorine binding site 2 out of 2 in the Crystal Structure of Autotaxin in Complex with Compound 10


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 Compound 10 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl937

b:61.6
occ:1.00
CLC A:DWV937 0.0 61.6 1.0
CAP A:DWV937 1.7 52.4 1.0
CAG A:DWV937 2.7 43.1 1.0
CAQ A:DWV937 2.7 48.6 1.0
CLD A:DWV937 3.3 64.0 1.0
O A:LEU213 3.9 17.8 1.0
CAF A:DWV937 3.9 31.4 1.0
CAH A:DWV937 4.0 47.2 1.0
CB A:ALA217 4.1 16.9 1.0
CB A:LEU216 4.3 17.5 1.0
N A:ALA217 4.3 18.7 1.0
CA A:ALA217 4.4 22.8 1.0
CD2 A:PHE273 4.4 33.3 1.0
CAO A:DWV937 4.4 42.4 1.0
CE2 A:PHE273 4.5 31.0 1.0
C A:LEU216 4.7 23.4 1.0
OG A:SER169 4.7 26.1 0.5
C A:LEU213 4.9 17.4 1.0

Reference:

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
Page generated: Sun Jul 21 07:26:37 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy