Fluorine in PDB 6w2j: CPS1 Bound to Allosteric Inhibitor H3B-374

Enzymatic activity of CPS1 Bound to Allosteric Inhibitor H3B-374

All present enzymatic activity of CPS1 Bound to Allosteric Inhibitor H3B-374:
6.3.4.16;

Protein crystallography data

The structure of CPS1 Bound to Allosteric Inhibitor H3B-374, PDB code: 6w2j was solved by N.A.Larsen, T.V.Nguyen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 58.96 / 2.62
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 71.66, 98.53, 142.53, 102.13, 97.94, 106.11
R / Rfree (%) 19 / 25

Other elements in 6w2j:

The structure of CPS1 Bound to Allosteric Inhibitor H3B-374 also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the CPS1 Bound to Allosteric Inhibitor H3B-374 (pdb code 6w2j). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the CPS1 Bound to Allosteric Inhibitor H3B-374, PDB code: 6w2j:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6w2j

Go back to Fluorine Binding Sites List in 6w2j
Fluorine binding site 1 out of 4 in the CPS1 Bound to Allosteric Inhibitor H3B-374


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of CPS1 Bound to Allosteric Inhibitor H3B-374 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1601

b:44.6
occ:1.00
F1 A:3741601 0.0 44.6 1.0
C20 A:3741601 1.3 43.7 1.0
C14 A:3741601 2.4 45.2 1.0
C19 A:3741601 2.4 41.5 1.0
C13 A:3741601 2.8 47.7 1.0
CB A:SER848 3.2 47.1 1.0
N2 A:3741601 3.2 44.2 1.0
C10 A:3741601 3.3 44.5 1.0
O3 A:3741601 3.5 48.5 1.0
CE3 A:TRP776 3.5 44.2 1.0
C15 A:3741601 3.6 43.5 1.0
C17 A:3741601 3.6 44.8 1.0
CB A:TRP776 3.9 45.7 1.0
CB A:LEU778 3.9 60.3 1.0
CA A:SER848 4.0 45.2 1.0
C16 A:3741601 4.1 46.8 1.0
CD2 A:TRP776 4.2 43.3 1.0
C12 A:3741601 4.2 42.1 1.0
CD2 A:LEU778 4.2 69.2 1.0
C9 A:3741601 4.3 42.5 1.0
C8 A:3741601 4.3 41.6 1.0
CG A:TRP776 4.3 45.1 1.0
CZ3 A:TRP776 4.4 48.1 1.0
OG A:SER848 4.4 46.9 1.0
C11 A:3741601 4.5 46.5 1.0
O A:SER848 4.5 47.3 1.0
CG A:LEU778 4.7 66.1 1.0
O4 A:3741601 4.7 45.9 1.0
C A:SER848 4.8 43.4 1.0
CA A:TRP776 4.9 46.3 1.0
O A:LEU778 4.9 61.7 1.0
CA A:LEU778 4.9 59.0 1.0
N A:TRP776 4.9 46.1 1.0
O A:ARG780 5.0 56.2 1.0

Fluorine binding site 2 out of 4 in 6w2j

Go back to Fluorine Binding Sites List in 6w2j
Fluorine binding site 2 out of 4 in the CPS1 Bound to Allosteric Inhibitor H3B-374


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of CPS1 Bound to Allosteric Inhibitor H3B-374 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1601

b:38.1
occ:1.00
F2 A:3741601 0.0 38.1 1.0
C21 A:3741601 1.4 38.8 1.0
C22 A:3741601 2.4 41.0 1.0
C5 A:3741601 2.5 37.5 1.0
CD2 A:LEU813 3.0 38.7 1.0
C6 A:3741601 3.0 42.3 1.0
C7 A:3741601 3.1 42.8 1.0
N1 A:3741601 3.2 42.5 1.0
CG2 A:ILE851 3.6 43.3 1.0
C2 A:3741601 3.7 43.4 1.0
C4 A:3741601 3.7 37.6 1.0
O2 A:3741601 3.9 44.8 1.0
CB A:ILE851 3.9 42.6 1.0
CG2 A:ILE773 4.1 42.4 1.0
CD1 A:ILE773 4.1 43.1 1.0
C3 A:3741601 4.2 42.6 1.0
C11 A:3741601 4.4 46.5 1.0
C12 A:3741601 4.4 42.1 1.0
CG A:LEU813 4.4 40.9 1.0
C8 A:3741601 4.4 41.6 1.0
CG1 A:ILE851 4.4 44.3 1.0
O1 A:3741601 4.7 43.2 1.0
CG1 A:ILE773 4.8 43.0 1.0
C10 A:3741601 4.8 44.5 1.0

Fluorine binding site 3 out of 4 in 6w2j

Go back to Fluorine Binding Sites List in 6w2j
Fluorine binding site 3 out of 4 in the CPS1 Bound to Allosteric Inhibitor H3B-374


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of CPS1 Bound to Allosteric Inhibitor H3B-374 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1601

b:46.7
occ:1.00
F1 B:3741601 0.0 46.7 1.0
C20 B:3741601 1.2 42.0 1.0
C14 B:3741601 2.2 43.1 1.0
C19 B:3741601 2.2 41.0 1.0
C13 B:3741601 2.7 43.3 1.0
N2 B:3741601 3.1 43.8 1.0
C10 B:3741601 3.3 43.5 1.0
O3 B:3741601 3.3 43.3 1.0
CB B:SER848 3.5 49.8 1.0
C15 B:3741601 3.5 45.1 1.0
C17 B:3741601 3.5 44.5 1.0
CE3 B:TRP776 3.6 47.3 1.0
CB B:LEU778 3.7 20.0 1.0
CD1 B:LEU778 3.9 20.0 1.0
CB B:TRP776 4.0 50.8 1.0
C16 B:3741601 4.0 44.8 1.0
CA B:SER848 4.1 50.8 1.0
C9 B:3741601 4.2 42.1 1.0
C12 B:3741601 4.2 42.0 1.0
CD2 B:TRP776 4.2 49.4 1.0
C8 B:3741601 4.2 45.4 1.0
CG B:LEU778 4.3 20.0 1.0
OG B:SER848 4.4 48.2 1.0
CZ3 B:TRP776 4.4 47.2 1.0
CG B:TRP776 4.4 51.0 1.0
O B:SER848 4.5 48.2 1.0
C11 B:3741601 4.5 42.7 1.0
O4 B:3741601 4.6 43.9 1.0
O B:LEU778 4.6 63.3 1.0
CA B:LEU778 4.7 60.9 1.0
O B:ARG780 4.8 69.1 1.0
C B:SER848 4.8 49.3 1.0
N B:TRP776 4.9 46.1 1.0
C B:LEU778 4.9 58.1 1.0
CA B:TRP776 4.9 49.1 1.0
N B:LEU778 5.0 60.6 1.0

Fluorine binding site 4 out of 4 in 6w2j

Go back to Fluorine Binding Sites List in 6w2j
Fluorine binding site 4 out of 4 in the CPS1 Bound to Allosteric Inhibitor H3B-374


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of CPS1 Bound to Allosteric Inhibitor H3B-374 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1601

b:47.3
occ:1.00
F2 B:3741601 0.0 47.3 1.0
C21 B:3741601 1.4 46.6 1.0
C22 B:3741601 2.3 46.2 1.0
C5 B:3741601 2.5 45.5 1.0
C6 B:3741601 3.0 45.8 1.0
C7 B:3741601 3.0 46.1 1.0
CD2 B:LEU813 3.0 48.5 1.0
N1 B:3741601 3.1 43.3 1.0
C2 B:3741601 3.6 46.8 1.0
CG2 B:ILE851 3.6 38.6 1.0
C4 B:3741601 3.7 44.7 1.0
O2 B:3741601 3.9 43.5 1.0
CD1 B:ILE773 4.0 49.1 1.0
CB B:ILE851 4.0 41.2 1.0
CG2 B:ILE773 4.0 43.3 1.0
C3 B:3741601 4.1 48.5 1.0
C11 B:3741601 4.3 42.7 1.0
C12 B:3741601 4.3 42.0 1.0
C8 B:3741601 4.5 45.4 1.0
CG B:LEU813 4.5 48.9 1.0
CG1 B:ILE851 4.5 40.5 1.0
O1 B:3741601 4.6 46.5 1.0
C10 B:3741601 4.8 43.5 1.0
CG1 B:ILE773 4.8 47.3 1.0

Reference:

A.Rolfe, S.Yao, T.V.Nguyen, K.Omoto, F.Colombo, M.Virrankoski, F.H.Vaillancourt, L.Yu, A.Cook, D.Reynolds, S.Ioannidis, P.Zhu, N.A.Larsen, D.M.Bolduc. Discovery of 2,6-Dimethylpiperazines As Allosteric Inhibitors of CPS1. Acs Med.Chem.Lett. V. 11 1305 2020.
ISSN: ISSN 1948-5875
PubMed: 32551016
DOI: 10.1021/ACSMEDCHEMLETT.0C00145
Page generated: Sun Jan 24 15:55:26 2021

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy