Fluorine in PDB 7orz: Crystal Structure of Udp-N-Acetylenolpyruvoylglucosamine Reductase (Murb) From Pseudomonas Aeruginosa in Complex with Fad and A Pyrazole Derivative (Fragment 18)

Enzymatic activity of Crystal Structure of Udp-N-Acetylenolpyruvoylglucosamine Reductase (Murb) From Pseudomonas Aeruginosa in Complex with Fad and A Pyrazole Derivative (Fragment 18)

All present enzymatic activity of Crystal Structure of Udp-N-Acetylenolpyruvoylglucosamine Reductase (Murb) From Pseudomonas Aeruginosa in Complex with Fad and A Pyrazole Derivative (Fragment 18):
1.3.1.98;

Protein crystallography data

The structure of Crystal Structure of Udp-N-Acetylenolpyruvoylglucosamine Reductase (Murb) From Pseudomonas Aeruginosa in Complex with Fad and A Pyrazole Derivative (Fragment 18), PDB code: 7orz was solved by M.Acebron-Garcia De Eulate, T.L.Blundell, S.Y.Kim, V.Mendes, C.Abell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.03 / 1.85
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 88.059, 88.059, 101.088, 90, 90, 120
R / Rfree (%) 20.7 / 25.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Udp-N-Acetylenolpyruvoylglucosamine Reductase (Murb) From Pseudomonas Aeruginosa in Complex with Fad and A Pyrazole Derivative (Fragment 18) (pdb code 7orz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Udp-N-Acetylenolpyruvoylglucosamine Reductase (Murb) From Pseudomonas Aeruginosa in Complex with Fad and A Pyrazole Derivative (Fragment 18), PDB code: 7orz:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7orz

Go back to Fluorine Binding Sites List in 7orz
Fluorine binding site 1 out of 3 in the Crystal Structure of Udp-N-Acetylenolpyruvoylglucosamine Reductase (Murb) From Pseudomonas Aeruginosa in Complex with Fad and A Pyrazole Derivative (Fragment 18)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Udp-N-Acetylenolpyruvoylglucosamine Reductase (Murb) From Pseudomonas Aeruginosa in Complex with Fad and A Pyrazole Derivative (Fragment 18) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:121.4
occ:1.00
 F16 A:0IM501 0.0 121.4 1.0
C15 A:0IM501 1.4 121.0 1.0
F17 A:0IM501 2.2 123.7 1.0
F18 A:0IM501 2.2 125.7 1.0
C08 A:0IM501 2.4 110.4 1.0
C05 A:0IM501 2.8 96.3 1.0
N07 A:0IM501 2.9 105.0 1.0
C06 A:0IM501 3.0 88.0 1.0
C04 A:0IM501 3.5 91.7 1.0
NH2 A:ARG166 3.6 38.2 1.0
C09 A:0IM501 3.7 106.0 1.0
O4 A:FAD503 3.8 44.1 1.0
C01 A:0IM501 3.8 82.5 1.0
O A:HOH646 4.0 56.2 1.0
C4 A:FAD503 4.0 37.0 1.0
N11 A:0IM501 4.2 104.5 1.0
CB A:SER239 4.2 48.2 1.0
C03 A:0IM501 4.3 84.1 1.0
N3 A:FAD503 4.3 35.2 1.0
O14 A:0IM501 4.3 102.3 1.0
C02 A:0IM501 4.4 82.2 1.0
C12 A:0IM501 4.5 102.6 1.0
C10 A:0IM501 4.6 102.8 1.0
O A:GLY130 4.6 33.3 1.0
C4X A:FAD503 4.7 39.1 1.0
CZ A:ARG166 4.8 44.0 1.0
OG A:SER239 4.9 59.3 1.0
O A:HOH603 5.0 69.4 1.0
OE2 A:GLU335 5.0 80.6 1.0

Fluorine binding site 2 out of 3 in 7orz

Go back to Fluorine Binding Sites List in 7orz
Fluorine binding site 2 out of 3 in the Crystal Structure of Udp-N-Acetylenolpyruvoylglucosamine Reductase (Murb) From Pseudomonas Aeruginosa in Complex with Fad and A Pyrazole Derivative (Fragment 18)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Udp-N-Acetylenolpyruvoylglucosamine Reductase (Murb) From Pseudomonas Aeruginosa in Complex with Fad and A Pyrazole Derivative (Fragment 18) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:123.7
occ:1.00
 F17 A:0IM501 0.0 123.7 1.0
C15 A:0IM501 1.4 121.0 1.0
F16 A:0IM501 2.2 121.4 1.0
F18 A:0IM501 2.2 125.7 1.0
O14 A:0IM501 2.3 102.3 1.0
C08 A:0IM501 2.4 110.4 1.0
O A:HOH603 2.8 69.4 1.0
C09 A:0IM501 2.9 106.0 1.0
C12 A:0IM501 2.9 102.6 1.0
NH2 A:ARG166 3.0 38.2 1.0
N07 A:0IM501 3.6 105.0 1.0
O A:GLY130 3.7 33.3 1.0
O A:HOH646 3.9 56.2 1.0
O13 A:0IM501 4.1 100.0 1.0
C10 A:0IM501 4.2 102.8 1.0
CZ A:ARG166 4.3 44.0 1.0
CA A:ALA131 4.3 30.1 1.0
C05 A:0IM501 4.3 96.3 1.0
N11 A:0IM501 4.5 104.5 1.0
O4 A:FAD503 4.5 44.1 1.0
C A:GLY130 4.6 44.0 1.0
CB A:ALA131 4.6 33.5 1.0
N3 A:FAD503 4.8 35.2 1.0
C06 A:0IM501 4.8 88.0 1.0
N A:ALA131 4.9 33.7 1.0
NH1 A:ARG166 4.9 34.7 1.0
C4 A:FAD503 4.9 37.0 1.0

Fluorine binding site 3 out of 3 in 7orz

Go back to Fluorine Binding Sites List in 7orz
Fluorine binding site 3 out of 3 in the Crystal Structure of Udp-N-Acetylenolpyruvoylglucosamine Reductase (Murb) From Pseudomonas Aeruginosa in Complex with Fad and A Pyrazole Derivative (Fragment 18)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Udp-N-Acetylenolpyruvoylglucosamine Reductase (Murb) From Pseudomonas Aeruginosa in Complex with Fad and A Pyrazole Derivative (Fragment 18) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:125.7
occ:1.00
 F18 A:0IM501 0.0 125.7 1.0
C15 A:0IM501 1.4 121.0 1.0
F16 A:0IM501 2.2 121.4 1.0
F17 A:0IM501 2.2 123.7 1.0
C08 A:0IM501 2.4 110.4 1.0
N07 A:0IM501 3.2 105.0 1.0
O A:HOH646 3.4 56.2 1.0
C09 A:0IM501 3.4 106.0 1.0
O14 A:0IM501 3.5 102.3 1.0
C05 A:0IM501 3.6 96.3 1.0
C04 A:0IM501 3.7 91.7 1.0
C12 A:0IM501 3.9 102.6 1.0
O A:HOH603 4.2 69.4 1.0
N11 A:0IM501 4.3 104.5 1.0
C10 A:0IM501 4.4 102.8 1.0
C06 A:0IM501 4.5 88.0 1.0
NH2 A:ARG166 4.6 38.2 1.0
C03 A:0IM501 4.7 84.1 1.0
CB A:SER239 4.8 48.2 1.0
CD1 A:LEU300 4.8 65.6 1.0

Reference:

M.Acebron-Garcia De Eulate, J.Mayol-Llinas, M.T.O.Holland, S.Y.Kim, K.P.Brown, C.Marchetti, J.Hess, O.Di Pietro, V.Mendes, C.Abell, A.R.Floto, A.G.Coyne, T.L.Blundell. Discovery of Novel Inhibitor Scaffold Against Udp-N- Acetylenolpyruvylglucosamine Reductase (Murb) of Pseudomonas Aeruginosa, An Opportunistic Infectious Agent Causing Death in Cystic Fibrosis Patients. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
DOI: 10.1021/ACS.JMEDCHEM.1C01684
Page generated: Fri Aug 2 10:49:46 2024

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