Fluorine in PDB 7ue5: PANK3 Complex Structure with Compound Pz-3741

Enzymatic activity of PANK3 Complex Structure with Compound Pz-3741

All present enzymatic activity of PANK3 Complex Structure with Compound Pz-3741:
2.7.1.33;

Protein crystallography data

The structure of PANK3 Complex Structure with Compound Pz-3741, PDB code: 7ue5 was solved by S.W.White, M.Yun, R.E.Lee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.08 / 1.63
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 98.012, 98.012, 69.234, 90, 90, 120
R / Rfree (%) 17.7 / 19.7

Other elements in 7ue5:

The structure of PANK3 Complex Structure with Compound Pz-3741 also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the PANK3 Complex Structure with Compound Pz-3741 (pdb code 7ue5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the PANK3 Complex Structure with Compound Pz-3741, PDB code: 7ue5:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7ue5

Go back to Fluorine Binding Sites List in 7ue5
Fluorine binding site 1 out of 6 in the PANK3 Complex Structure with Compound Pz-3741


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of PANK3 Complex Structure with Compound Pz-3741 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F400

b:25.2
occ:0.64
 F21 A:Y88400 0.0 25.2 0.6
C03 A:Y99401 1.1 24.5 0.4
C01 A:Y88400 1.4 24.9 0.6
C02 A:Y99401 2.1 21.6 0.4
F22 A:Y88400 2.2 25.9 0.6
F23 A:Y88400 2.2 25.1 0.6
C02 A:Y88400 2.4 20.4 0.6
C04 A:Y99401 2.7 21.9 0.4
C04 A:Y88400 2.8 21.4 0.6
O1G A:ANP402 3.0 24.4 1.0
O A:HOH501 3.2 35.2 1.0
C26 A:Y88400 3.4 23.8 0.6
C26 A:Y99401 3.4 22.9 0.4
C01 A:Y99401 3.4 22.6 0.4
C05 A:Y99401 3.5 20.0 0.4
C05 A:Y88400 3.6 20.8 0.6
C03 A:Y88400 3.7 21.6 0.6
F22 A:Y99401 3.8 24.9 0.4
F21 A:Y99401 3.8 25.6 0.4
O2G A:ANP402 4.0 21.0 1.0
PG A:ANP402 4.1 21.3 1.0
C25 A:Y88400 4.5 21.5 0.6
F23 A:Y99401 4.5 26.1 0.4
C25 A:Y99401 4.5 22.1 0.4
C06 A:Y99401 4.6 21.7 0.4
C06 A:Y88400 4.6 21.8 0.6
N A:GLY193 4.7 19.4 1.0
O3G A:ANP402 4.8 19.6 1.0
C07 A:Y88400 5.0 21.0 0.6
C07 A:Y99401 5.0 21.3 0.4
CB A:SER192 5.0 26.2 1.0

Fluorine binding site 2 out of 6 in 7ue5

Go back to Fluorine Binding Sites List in 7ue5
Fluorine binding site 2 out of 6 in the PANK3 Complex Structure with Compound Pz-3741


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of PANK3 Complex Structure with Compound Pz-3741 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F400

b:25.9
occ:0.64
 F22 A:Y88400 0.0 25.9 0.6
C01 A:Y88400 1.4 24.9 0.6
C03 A:Y99401 1.5 24.5 0.4
F23 A:Y88400 2.2 25.1 0.6
F21 A:Y88400 2.2 25.2 0.6
F22 A:Y99401 2.3 24.9 0.4
C02 A:Y99401 2.4 21.6 0.4
C02 A:Y88400 2.4 20.4 0.6
C01 A:Y99401 2.7 22.6 0.4
C03 A:Y88400 2.9 21.6 0.6
F21 A:Y99401 3.1 25.6 0.4
O2G A:ANP402 3.3 21.0 1.0
O A:HOH545 3.4 18.2 1.0
O1G A:ANP402 3.5 24.4 1.0
OE2 A:GLU138 3.7 29.5 1.0
C04 A:Y88400 3.7 21.4 0.6
C04 A:Y99401 3.8 21.9 0.4
PG A:ANP402 3.8 21.3 1.0
OE1 A:GLU138 3.9 31.9 1.0
F23 A:Y99401 4.0 26.1 0.4
O3G A:ANP402 4.0 19.6 1.0
CD A:GLU138 4.2 35.8 1.0
O A:HOH501 4.2 35.2 1.0
C05 A:Y88400 4.4 20.8 0.6
C05 A:Y99401 4.4 20.0 0.4
O A:HOH525 4.6 32.7 1.0
C26 A:Y88400 4.6 23.8 0.6
C26 A:Y99401 4.7 22.9 0.4

Fluorine binding site 3 out of 6 in 7ue5

Go back to Fluorine Binding Sites List in 7ue5
Fluorine binding site 3 out of 6 in the PANK3 Complex Structure with Compound Pz-3741


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of PANK3 Complex Structure with Compound Pz-3741 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F400

b:25.1
occ:0.64
 F23 A:Y88400 0.0 25.1 0.6
C03 A:Y99401 1.3 24.5 0.4
C01 A:Y88400 1.4 24.9 0.6
F22 A:Y88400 2.2 25.9 0.6
F21 A:Y88400 2.2 25.2 0.6
F21 A:Y99401 2.3 25.6 0.4
C02 A:Y99401 2.3 21.6 0.4
C02 A:Y88400 2.4 20.4 0.6
C01 A:Y99401 2.7 22.6 0.4
C03 A:Y88400 2.9 21.6 0.6
C04 A:Y88400 3.0 21.4 0.6
C05 A:Y99401 3.0 20.0 0.4
C05 A:Y88400 3.0 20.8 0.6
C04 A:Y99401 3.0 21.9 0.4
F22 A:Y99401 3.3 24.9 0.4
F23 A:Y99401 4.0 26.1 0.4
C26 A:Y88400 4.2 23.8 0.6
C06 A:Y88400 4.2 21.8 0.6
C06 A:Y99401 4.2 21.7 0.4
C26 A:Y99401 4.3 22.9 0.4
O1G A:ANP402 5.0 24.4 1.0

Fluorine binding site 4 out of 6 in 7ue5

Go back to Fluorine Binding Sites List in 7ue5
Fluorine binding site 4 out of 6 in the PANK3 Complex Structure with Compound Pz-3741


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of PANK3 Complex Structure with Compound Pz-3741 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:25.6
occ:0.36
 F21 A:Y99401 0.0 25.6 0.4
C03 A:Y88400 1.3 21.6 0.6
C01 A:Y99401 1.4 22.6 0.4
C02 A:Y88400 2.1 20.4 0.6
F22 A:Y99401 2.2 24.9 0.4
F23 A:Y99401 2.2 26.1 0.4
F23 A:Y88400 2.3 25.1 0.6
C02 A:Y99401 2.4 21.6 0.4
C01 A:Y88400 2.6 24.9 0.6
C05 A:Y88400 2.7 20.8 0.6
C04 A:Y88400 2.8 21.4 0.6
C03 A:Y99401 2.8 24.5 0.4
C05 A:Y99401 2.9 20.0 0.4
C04 A:Y99401 3.0 21.9 0.4
F22 A:Y88400 3.1 25.9 0.6
F21 A:Y88400 3.8 25.2 0.6
C06 A:Y88400 4.0 21.8 0.6
C26 A:Y88400 4.1 23.8 0.6
C06 A:Y99401 4.2 21.7 0.4
C26 A:Y99401 4.3 22.9 0.4
OE2 A:GLU138 4.5 29.5 1.0
NH2 A:ARG207 4.9 21.5 1.0
CD A:GLU138 4.9 35.8 1.0
OE1 A:GLU138 5.0 31.9 1.0

Fluorine binding site 5 out of 6 in 7ue5

Go back to Fluorine Binding Sites List in 7ue5
Fluorine binding site 5 out of 6 in the PANK3 Complex Structure with Compound Pz-3741


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of PANK3 Complex Structure with Compound Pz-3741 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:24.9
occ:0.36
 F22 A:Y99401 0.0 24.9 0.4
C03 A:Y88400 1.3 21.6 0.6
C01 A:Y99401 1.4 22.6 0.4
C02 A:Y88400 2.1 20.4 0.6
F21 A:Y99401 2.2 25.6 0.4
F23 A:Y99401 2.2 26.1 0.4
F22 A:Y88400 2.3 25.9 0.6
C02 A:Y99401 2.3 21.6 0.4
C01 A:Y88400 2.6 24.9 0.6
OE1 A:GLU138 2.8 31.9 1.0
OE2 A:GLU138 2.8 29.5 1.0
C03 A:Y99401 2.9 24.5 0.4
CD A:GLU138 2.9 35.8 1.0
F23 A:Y88400 3.3 25.1 0.6
O A:HOH525 3.3 32.7 1.0
C04 A:Y88400 3.5 21.4 0.6
C04 A:Y99401 3.7 21.9 0.4
F21 A:Y88400 3.8 25.2 0.6
CG A:GLU138 4.2 40.9 1.0
C05 A:Y88400 4.3 20.8 0.6
O A:HOH545 4.3 18.2 1.0
OG A:SER195 4.3 19.9 1.0
C05 A:Y99401 4.4 20.0 0.4
C26 A:Y88400 4.4 23.8 0.6
C26 A:Y99401 4.6 22.9 0.4
O3G A:ANP402 4.8 19.6 1.0
O A:HOH501 5.0 35.2 1.0

Fluorine binding site 6 out of 6 in 7ue5

Go back to Fluorine Binding Sites List in 7ue5
Fluorine binding site 6 out of 6 in the PANK3 Complex Structure with Compound Pz-3741


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of PANK3 Complex Structure with Compound Pz-3741 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:26.1
occ:0.36
 F23 A:Y99401 0.0 26.1 0.4
C03 A:Y88400 1.3 21.6 0.6
C01 A:Y99401 1.4 22.6 0.4
C02 A:Y88400 2.1 20.4 0.6
F22 A:Y99401 2.2 24.9 0.4
F21 A:Y99401 2.2 25.6 0.4
C02 A:Y99401 2.4 21.6 0.4
C04 A:Y88400 2.5 21.4 0.6
C04 A:Y99401 2.8 21.9 0.4
OG A:SER195 2.8 19.9 1.0
C05 A:Y88400 3.2 20.8 0.6
C26 A:Y88400 3.3 23.8 0.6
C05 A:Y99401 3.3 20.0 0.4
NH2 A:ARG207 3.3 21.5 1.0
O A:HOH525 3.4 32.7 1.0
C26 A:Y99401 3.5 22.9 0.4
C01 A:Y88400 3.5 24.9 0.6
NE A:ARG207 3.6 22.1 1.0
C03 A:Y99401 3.7 24.5 0.4
CZ A:ARG207 3.8 21.7 1.0
F23 A:Y88400 4.0 25.1 0.6
F22 A:Y88400 4.0 25.9 0.6
CB A:SER195 4.2 17.0 1.0
C06 A:Y88400 4.2 21.8 0.6
C25 A:Y88400 4.3 21.5 0.6
C06 A:Y99401 4.3 21.7 0.4
OE1 A:GLU138 4.4 31.9 1.0
C25 A:Y99401 4.4 22.1 0.4
F21 A:Y88400 4.5 25.2 0.6
CD A:ARG207 4.7 24.1 1.0
CD A:GLU138 4.7 35.8 1.0
C07 A:Y88400 4.7 21.0 0.6
OE2 A:GLU138 4.8 29.5 1.0
C07 A:Y99401 4.8 21.3 0.4
NH1 A:ARG207 4.9 22.8 1.0
CD1 A:LEU139 4.9 41.7 1.0

Reference:

R.Tangallapally, A.Edwards, C.Subramanian, L.K.Sharma, M.Yun, S.W.White, S.Jackowski, C.O.Rock, R.E.Lee. Discovery of Hpank Activators with Improved Pharmacological Properties To Be Published.
Page generated: Fri Aug 2 14:07:03 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