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: Tue Apr 11 13:43:26 2023

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