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Chlorine in PDB 4qmz: MST3 in Complex with Sunitinib

Enzymatic activity of MST3 in Complex with Sunitinib

All present enzymatic activity of MST3 in Complex with Sunitinib:
2.7.11.1;

Protein crystallography data

The structure of MST3 in Complex with Sunitinib, PDB code: 4qmz was solved by S.H.Olesen, C.Watts, J.-Y.Zhu, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.15 / 1.88
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 47.794, 55.303, 60.660, 90.00, 111.50, 90.00
R / Rfree (%) 16.8 / 22.4

Other elements in 4qmz:

The structure of MST3 in Complex with Sunitinib also contains other interesting chemical elements:

Fluorine (F) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the MST3 in Complex with Sunitinib (pdb code 4qmz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the MST3 in Complex with Sunitinib, PDB code: 4qmz:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4qmz

Go back to Chlorine Binding Sites List in 4qmz
Chlorine binding site 1 out of 2 in the MST3 in Complex with Sunitinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of MST3 in Complex with Sunitinib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:28.7
occ:1.00
O A:HOH501 2.9 28.1 1.0
N A:GLU154 3.1 19.8 1.0
N A:GLY103 3.2 20.5 1.0
CA A:SER153 3.6 19.2 1.0
CB A:SER153 3.7 19.9 1.0
C A:SER153 3.8 19.9 1.0
CA A:GLY103 3.9 20.8 1.0
CG A:GLU154 4.0 30.2 1.0
CB A:GLU154 4.0 27.2 1.0
O A:TYR101 4.0 21.4 1.0
CA A:GLU154 4.1 23.8 1.0
C A:LEU102 4.2 22.4 1.0
CA A:LEU102 4.2 19.5 1.0
CD2 A:TYR101 4.2 21.3 1.0
OE1 A:GLU154 4.4 35.2 1.0
O A:HOH651 4.4 31.2 1.0
CE2 A:TYR101 4.4 22.6 1.0
OG A:SER153 4.6 19.8 1.0
C A:TYR101 4.7 20.9 1.0
CD A:GLU154 4.7 36.5 1.0
N A:LEU102 4.8 20.6 1.0
C A:GLY103 4.8 23.3 1.0
N A:GLY104 5.0 19.9 1.0

Chlorine binding site 2 out of 2 in 4qmz

Go back to Chlorine Binding Sites List in 4qmz
Chlorine binding site 2 out of 2 in the MST3 in Complex with Sunitinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of MST3 in Complex with Sunitinib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:29.3
occ:1.00
O A:HOH682 3.1 30.7 1.0
NZ A:LYS257 3.2 24.8 1.0
CG A:LYS257 3.6 27.0 1.0
CA A:ASN235 3.7 21.1 1.0
O A:ASN234 3.7 20.9 1.0
ND2 A:ASN235 3.8 21.9 1.0
CE A:LYS257 3.9 25.7 1.0
CD A:PRO236 4.0 21.1 1.0
N A:ASN235 4.1 19.7 1.0
C A:ASN234 4.2 21.7 1.0
CD A:LYS257 4.4 28.3 1.0
CG A:ASN235 4.4 24.6 1.0
CB A:ASN235 4.5 24.3 1.0
O A:HOH646 4.5 32.5 1.0
C A:ASN235 4.6 19.0 1.0
CB A:LYS257 4.6 22.4 1.0
N A:PRO236 4.6 20.4 1.0
CG A:PRO236 4.9 23.2 1.0

Reference:

S.H.Olesen, J.Y.Zhu, M.P.Martin, E.Schonbrunn. Discovery of Diverse Small-Molecule Inhibitors of Mammalian STERILE20-Like Kinase 3 (MST3). Chemmedchem V. 11 1137 2016.
ISSN: ISSN 1860-7179
PubMed: 27135311
DOI: 10.1002/CMDC.201600115
Page generated: Sat Dec 12 11:05:49 2020

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