Fluorine in PDB 8qid: Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment

Enzymatic activity of Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment

All present enzymatic activity of Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment:
2.7.7.3;

Protein crystallography data

The structure of Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment, PDB code: 8qid was solved by S.E.Thomas, W.J.Mccarthy, A.G.Coyne, T.L.Blundell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 62.68 / 1.73
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 76.281, 125.363, 119.062, 90, 90, 90
R / Rfree (%) 21.5 / 24.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment (pdb code 8qid). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment, PDB code: 8qid:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in 8qid

Go back to Fluorine Binding Sites List in 8qid
Fluorine binding site 1 out of 9 in the Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:69.1
occ:1.00
 F16 A:0IM201 0.0 69.1 1.0
C15 A:0IM201 1.4 65.0 1.0
F17 A:0IM201 2.2 67.1 1.0
F18 A:0IM201 2.3 61.9 1.0
C08 A:0IM201 2.4 50.8 1.0
N07 A:0IM201 3.3 46.5 1.0
C09 A:0IM201 3.3 37.7 1.0
C04 A:0IM201 3.4 37.6 1.0
O14 A:0IM201 3.4 52.5 1.0
O A:HOH383 3.5 46.6 1.0
C05 A:0IM201 3.6 39.9 1.0
C12 A:0IM201 3.8 22.0 1.0
NE2 A:HIS17 3.8 22.6 1.0
CD2 A:HIS17 4.1 19.3 1.0
N11 A:0IM201 4.4 21.1 1.0
NH1 A:ARG90 4.4 41.1 0.6
C03 A:0IM201 4.4 48.3 1.0
C10 A:0IM201 4.4 39.1 1.0
O A:GLY88 4.5 20.5 1.0
NE A:ARG90 4.6 40.2 0.6
C06 A:0IM201 4.8 42.2 1.0
O13 A:0IM201 5.0 44.9 1.0
CE1 A:HIS17 5.0 20.5 1.0
CZ A:ARG90 5.0 45.4 0.6

Fluorine binding site 2 out of 9 in 8qid

Go back to Fluorine Binding Sites List in 8qid
Fluorine binding site 2 out of 9 in the Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:67.1
occ:1.00
 F17 A:0IM201 0.0 67.1 1.0
C15 A:0IM201 1.4 65.0 1.0
F18 A:0IM201 2.2 61.9 1.0
F16 A:0IM201 2.2 69.1 1.0
O14 A:0IM201 2.2 52.5 1.0
NH1 A:ARG90 2.3 41.1 0.6
C08 A:0IM201 2.4 50.8 1.0
C12 A:0IM201 2.9 22.0 1.0
C09 A:0IM201 2.9 37.7 1.0
CZ A:ARG90 3.3 45.4 0.6
NE A:ARG90 3.5 40.2 0.6
N07 A:0IM201 3.6 46.5 1.0
O A:HOH383 3.6 46.6 1.0
O13 A:0IM201 4.1 44.9 1.0
C10 A:0IM201 4.3 39.1 1.0
C05 A:0IM201 4.3 39.9 1.0
NH2 A:ARG90 4.5 35.3 0.6
N11 A:0IM201 4.5 21.1 1.0
CB A:SER126 4.7 26.5 1.0
C04 A:0IM201 4.7 37.6 1.0
CD A:ARG90 4.9 35.5 0.6
NE2 A:HIS17 5.0 22.6 1.0

Fluorine binding site 3 out of 9 in 8qid

Go back to Fluorine Binding Sites List in 8qid
Fluorine binding site 3 out of 9 in the Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:61.9
occ:1.00
 F18 A:0IM201 0.0 61.9 1.0
C15 A:0IM201 1.4 65.0 1.0
F17 A:0IM201 2.2 67.1 1.0
F16 A:0IM201 2.3 69.1 1.0
C08 A:0IM201 2.4 50.8 1.0
NE A:ARG90 2.5 40.2 0.6
C05 A:0IM201 2.9 39.9 1.0
N07 A:0IM201 2.9 46.5 1.0
NH1 A:ARG90 3.1 41.1 0.6
C04 A:0IM201 3.1 37.6 1.0
CZ A:ARG90 3.2 45.4 0.6
O A:HOH383 3.4 46.6 1.0
C06 A:0IM201 3.4 42.2 1.0
CD A:ARG90 3.5 35.5 0.6
C09 A:0IM201 3.7 37.7 1.0
CG A:ARG90 3.7 23.7 0.6
C03 A:0IM201 3.9 48.3 1.0
C01 A:0IM201 4.1 42.0 1.0
N11 A:0IM201 4.2 21.1 1.0
O14 A:0IM201 4.2 52.5 1.0
C02 A:0IM201 4.3 39.4 1.0
C12 A:0IM201 4.5 22.0 1.0
NH2 A:ARG90 4.5 35.3 0.6
OD2 A:ASP94 4.5 41.3 1.0
C10 A:0IM201 4.6 39.1 1.0
O A:VAL125 4.7 27.3 1.0
O A:GLY88 4.8 20.5 1.0
CB A:ARG90 4.9 29.5 0.4
CB A:ARG90 4.9 30.2 0.6

Fluorine binding site 4 out of 9 in 8qid

Go back to Fluorine Binding Sites List in 8qid
Fluorine binding site 4 out of 9 in the Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:59.2
occ:1.00
 F16 B:0IM201 0.0 59.2 1.0
C15 B:0IM201 1.4 59.9 1.0
F17 B:0IM201 2.2 56.0 1.0
F18 B:0IM201 2.2 67.0 1.0
C08 B:0IM201 2.4 50.0 1.0
O13 B:0IM201 2.7 55.8 1.0
C09 B:0IM201 3.0 41.5 1.0
C12 B:0IM201 3.2 25.7 1.0
N07 B:0IM201 3.5 43.0 1.0
NE2 B:HIS17 3.5 23.4 1.0
CD2 B:HIS17 4.1 22.4 1.0
O B:HOH333 4.1 46.1 1.0
C06 B:0IM201 4.1 35.7 1.0
C05 B:0IM201 4.1 35.6 1.0
C10 B:0IM201 4.3 37.4 1.0
NH2 B:ARG90 4.4 47.4 1.0
N11 B:0IM201 4.4 25.4 1.0
O14 B:0IM201 4.4 52.8 1.0
CE1 B:HIS17 4.7 19.8 1.0

Fluorine binding site 5 out of 9 in 8qid

Go back to Fluorine Binding Sites List in 8qid
Fluorine binding site 5 out of 9 in the Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:56.0
occ:1.00
 F17 B:0IM201 0.0 56.0 1.0
C15 B:0IM201 1.4 59.9 1.0
F18 B:0IM201 2.2 67.0 1.0
F16 B:0IM201 2.2 59.2 1.0
C08 B:0IM201 2.4 50.0 1.0
C06 B:0IM201 2.8 35.7 1.0
C05 B:0IM201 2.9 35.6 1.0
N07 B:0IM201 2.9 43.0 1.0
CD B:ARG90 3.5 40.7 1.0
NH2 B:ARG90 3.5 47.4 1.0
C01 B:0IM201 3.7 39.4 1.0
C04 B:0IM201 3.7 37.9 1.0
C09 B:0IM201 3.8 41.5 1.0
NE B:ARG90 4.1 51.9 1.0
CZ B:ARG90 4.2 55.9 1.0
N11 B:0IM201 4.2 25.4 1.0
O B:GLY88 4.3 20.7 1.0
O13 B:0IM201 4.3 55.8 1.0
O B:HOH333 4.4 46.1 1.0
C02 B:0IM201 4.4 41.9 1.0
C03 B:0IM201 4.4 30.3 1.0
C12 B:0IM201 4.6 25.7 1.0
CG B:ARG90 4.6 27.4 1.0
C10 B:0IM201 4.7 37.4 1.0
C B:GLY88 4.8 20.5 1.0
NE2 B:HIS17 4.8 23.4 1.0
OD2 B:ASP94 4.9 40.9 1.0
CD2 B:HIS17 4.9 22.4 1.0

Fluorine binding site 6 out of 9 in 8qid

Go back to Fluorine Binding Sites List in 8qid
Fluorine binding site 6 out of 9 in the Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:67.0
occ:1.00
 F18 B:0IM201 0.0 67.0 1.0
C15 B:0IM201 1.4 59.9 1.0
F17 B:0IM201 2.2 56.0 1.0
F16 B:0IM201 2.2 59.2 1.0
C08 B:0IM201 2.3 50.0 1.0
NH2 B:ARG90 2.4 47.4 1.0
O13 B:0IM201 2.8 55.8 1.0
C09 B:0IM201 3.0 41.5 1.0
CZ B:ARG90 3.1 55.9 1.0
C12 B:0IM201 3.2 25.7 1.0
N07 B:0IM201 3.4 43.0 1.0
NE B:ARG90 3.8 51.9 1.0
NH1 B:ARG90 3.9 42.0 1.0
CD B:ARG90 3.9 40.7 1.0
C05 B:0IM201 4.1 35.6 1.0
C10 B:0IM201 4.2 37.4 1.0
O14 B:0IM201 4.4 52.8 1.0
N11 B:0IM201 4.4 25.4 1.0
CB B:SER126 4.6 26.7 1.0
C06 B:0IM201 4.6 35.7 1.0
C04 B:0IM201 4.8 37.9 1.0
O B:VAL125 4.9 28.5 1.0

Fluorine binding site 7 out of 9 in 8qid

Go back to Fluorine Binding Sites List in 8qid
Fluorine binding site 7 out of 9 in the Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F201

b:59.2
occ:1.00
 F16 C:0IM201 0.0 59.2 1.0
C15 C:0IM201 1.4 65.2 1.0
F18 C:0IM201 2.2 61.6 1.0
F17 C:0IM201 2.2 57.1 1.0
C08 C:0IM201 2.3 58.0 1.0
O14 C:0IM201 2.6 48.7 1.0
C09 C:0IM201 3.0 39.4 1.0
C12 C:0IM201 3.1 21.4 1.0
N07 C:0IM201 3.5 48.4 1.0
NE C:ARG90 3.5 47.4 1.0
O13 C:0IM201 4.0 48.2 1.0
C05 C:0IM201 4.0 42.8 1.0
C10 C:0IM201 4.2 35.6 1.0
N11 C:0IM201 4.4 28.1 1.0
CD C:ARG90 4.5 46.0 1.0
C06 C:0IM201 4.5 42.9 1.0
CB C:SER126 4.6 29.6 1.0
C04 C:0IM201 4.7 42.4 1.0
O C:VAL125 4.9 26.7 1.0
NE2 C:HIS17 4.9 24.0 1.0
CA C:SER126 4.9 24.7 1.0

Fluorine binding site 8 out of 9 in 8qid

Go back to Fluorine Binding Sites List in 8qid
Fluorine binding site 8 out of 9 in the Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F201

b:57.1
occ:1.00
 F17 C:0IM201 0.0 57.1 1.0
C15 C:0IM201 1.4 65.2 1.0
F18 C:0IM201 2.1 61.6 1.0
F16 C:0IM201 2.2 59.2 1.0
C08 C:0IM201 2.4 58.0 1.0
O14 C:0IM201 2.5 48.7 1.0
C09 C:0IM201 3.0 39.4 1.0
C12 C:0IM201 3.1 21.4 1.0
NE2 C:HIS17 3.3 24.0 1.0
N07 C:0IM201 3.5 48.4 1.0
CD2 C:HIS17 3.9 23.6 1.0
O13 C:0IM201 4.1 48.2 1.0
C05 C:0IM201 4.1 42.8 1.0
C06 C:0IM201 4.1 42.9 1.0
C10 C:0IM201 4.2 35.6 1.0
O C:HOH350 4.3 31.4 1.0
N11 C:0IM201 4.4 28.1 1.0
CE1 C:HIS17 4.4 25.7 1.0

Fluorine binding site 9 out of 9 in 8qid

Go back to Fluorine Binding Sites List in 8qid
Fluorine binding site 9 out of 9 in the Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Structure of Mycobacterium Abscessus Phosphopantetheine Adenylyltransferase in Complex with Fragment within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F201

b:61.6
occ:1.00
 F18 C:0IM201 0.0 61.6 1.0
C15 C:0IM201 1.3 65.2 1.0
F17 C:0IM201 2.1 57.1 1.0
F16 C:0IM201 2.2 59.2 1.0
C08 C:0IM201 2.4 58.0 1.0
C06 C:0IM201 2.7 42.9 1.0
C05 C:0IM201 2.7 42.8 1.0
N07 C:0IM201 2.9 48.4 1.0
C01 C:0IM201 3.5 42.3 1.0
C09 C:0IM201 3.6 39.4 1.0
C04 C:0IM201 3.7 42.4 1.0
NE C:ARG90 4.0 47.4 1.0
O14 C:0IM201 4.0 48.7 1.0
N11 C:0IM201 4.1 28.1 1.0
C12 C:0IM201 4.3 21.4 1.0
C02 C:0IM201 4.3 35.1 1.0
O C:GLY88 4.4 22.4 1.0
C03 C:0IM201 4.4 37.3 1.0
NE2 C:HIS17 4.4 24.0 1.0
CD C:ARG90 4.4 46.0 1.0
C10 C:0IM201 4.5 35.6 1.0
CD2 C:HIS17 4.5 23.6 1.0
CG C:ARG90 4.9 33.9 1.0
C C:GLY88 4.9 21.3 1.0

Reference:

W.J.Mccarthy, S.E.Thomas, T.Olaleye, J.A.Boland, R.A.Floto, G.Williams, T.L.Blundell, A.G.Coyne, C.Abell. A Fragment Based Competitive 19F Lb-uc(Nmr) Platform For Hotspot Directed Ligand Profiling. Angew.Chem.Int.Ed.Engl. 06846 2024.
ISSN: ESSN 1521-3773
PubMed: 38896426
DOI: 10.1002/ANIE.202406846
Page generated: Fri Aug 2 22:25:51 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy