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

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