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Fluorine in PDB 4xjs: Human CD38 Complexed with Inhibitor 1 [6-Fluoro-2-Methyl-4-[(2,3,6- Trichlorobenzyl)Amino]Quinoline-8-Carboxamide]

Enzymatic activity of Human CD38 Complexed with Inhibitor 1 [6-Fluoro-2-Methyl-4-[(2,3,6- Trichlorobenzyl)Amino]Quinoline-8-Carboxamide]

All present enzymatic activity of Human CD38 Complexed with Inhibitor 1 [6-Fluoro-2-Methyl-4-[(2,3,6- Trichlorobenzyl)Amino]Quinoline-8-Carboxamide]:
2.4.99.20; 3.2.2.6;

Protein crystallography data

The structure of Human CD38 Complexed with Inhibitor 1 [6-Fluoro-2-Methyl-4-[(2,3,6- Trichlorobenzyl)Amino]Quinoline-8-Carboxamide], PDB code: 4xjs was solved by L.M.Shewchuk, D.Deaton, E.Stewart, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.80 / 2.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.298, 64.424, 72.832, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 26.3

Other elements in 4xjs:

The structure of Human CD38 Complexed with Inhibitor 1 [6-Fluoro-2-Methyl-4-[(2,3,6- Trichlorobenzyl)Amino]Quinoline-8-Carboxamide] also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human CD38 Complexed with Inhibitor 1 [6-Fluoro-2-Methyl-4-[(2,3,6- Trichlorobenzyl)Amino]Quinoline-8-Carboxamide] (pdb code 4xjs). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Human CD38 Complexed with Inhibitor 1 [6-Fluoro-2-Methyl-4-[(2,3,6- Trichlorobenzyl)Amino]Quinoline-8-Carboxamide], PDB code: 4xjs:

Fluorine binding site 1 out of 1 in 4xjs

Go back to Fluorine Binding Sites List in 4xjs
Fluorine binding site 1 out of 1 in the Human CD38 Complexed with Inhibitor 1 [6-Fluoro-2-Methyl-4-[(2,3,6- Trichlorobenzyl)Amino]Quinoline-8-Carboxamide]


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human CD38 Complexed with Inhibitor 1 [6-Fluoro-2-Methyl-4-[(2,3,6- Trichlorobenzyl)Amino]Quinoline-8-Carboxamide] within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:65.5
occ:1.00
 F A:733401 0.0 65.5 1.0
C14 A:733401 1.4 67.8 1.0
C13 A:733401 2.4 68.4 1.0
C15 A:733401 2.4 62.0 1.0
O1' A:HSX402 2.7 61.7 1.0
C1' A:HSX402 2.9 63.0 1.0
C2' A:HSX402 3.1 66.4 1.0
C5' A:HSX402 3.3 59.3 1.0
C4' A:HSX402 3.3 61.5 1.0
C3' A:HSX402 3.4 64.5 1.0
O5' A:HSX402 3.5 57.6 1.0
C12 A:733401 3.7 66.8 1.0
C16 A:733401 3.7 65.7 1.0
OG A:SER193 3.8 41.4 1.0
CG2 A:THR221 3.9 49.9 1.0
OE2 A:GLU226 4.0 60.4 1.0
CB A:THR221 4.1 49.8 1.0
C1 A:733401 4.2 67.1 1.0
CD2 A:LEU145 4.2 42.5 1.0
OG1 A:THR221 4.2 48.0 1.0
OE2 A:GLU146 4.3 42.4 1.0
CE3 A:TRP189 4.3 37.7 1.0
O2' A:HSX402 4.5 64.3 1.0
CZ2 A:TRP125 4.6 44.2 1.0
C04 A:733401 4.8 66.8 1.0
CD2 A:TRP189 4.8 37.1 1.0
CH2 A:TRP125 4.8 44.0 1.0
O3' A:HSX402 4.8 62.8 1.0
CB A:TRP189 4.9 37.8 1.0
C17 A:733401 4.9 63.9 1.0
CZ3 A:TRP189 4.9 38.1 1.0

Reference:

J.D.Becherer, E.E.Boros, T.Y.Carpenter, D.J.Cowan, D.N.Deaton, C.D.Haffner, M.R.Jeune, I.W.Kaldor, J.C.Poole, F.Preugschat, T.R.Rheault, C.A.Schulte, B.G.Shearer, T.W.Shearer, L.M.Shewchuk, T.L.Smalley, E.L.Stewart, J.D.Stuart, J.C.Ulrich. Discovery of 4-Amino-8-Quinoline Carboxamides As Novel, Submicromolar Inhibitors of Nad-Hydrolyzing Enzyme CD38. J.Med.Chem. V. 58 7021 2015.
ISSN: ISSN 0022-2623
PubMed: 26267483
DOI: 10.1021/ACS.JMEDCHEM.5B00992
Page generated: Thu Aug 1 06:42:31 2024

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