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Chlorine 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:

Fluorine (F) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 3 binding sites of Chlorine where 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:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4xjs

Go back to Chlorine Binding Sites List in 4xjs
Chlorine binding site 1 out of 3 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 Chlorine with other atoms in the Cl 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:Cl401

b:75.4
occ:1.00
 CL1 A:733401 0.0 75.4 1.0
C07 A:733401 1.7 75.6 1.0
C08 A:733401 2.7 79.3 1.0
C06 A:733401 2.8 76.6 1.0
C05 A:733401 3.1 75.9 1.0
O3X A:HSX402 3.8 57.8 1.0
OG1 A:THR221 3.8 48.0 1.0
N01 A:733401 4.0 70.6 1.0
C09 A:733401 4.0 82.0 1.0
C11 A:733401 4.1 83.3 1.0
N A:THR221 4.1 52.3 1.0
CA A:SER220 4.3 56.0 1.0
C10 A:733401 4.5 84.7 1.0
O A:ASP219 4.6 60.6 1.0
C A:SER220 4.6 53.2 1.0
C04 A:733401 4.8 66.8 1.0
CA A:THR221 4.9 50.8 1.0
CB A:THR221 5.0 49.8 1.0
CB A:SER220 5.0 55.5 1.0

Chlorine binding site 2 out of 3 in 4xjs

Go back to Chlorine Binding Sites List in 4xjs
Chlorine binding site 2 out of 3 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 Chlorine with other atoms in the Cl binding site number 2 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:Cl401

b:86.1
occ:1.00
 CL2 A:733401 0.0 86.1 1.0
C10 A:733401 1.7 84.7 1.0
C11 A:733401 2.7 83.3 1.0
C09 A:733401 2.7 82.0 1.0
CL3 A:733401 3.1 85.3 1.0
CG2 A:VAL225 3.5 51.8 1.0
C08 A:733401 4.0 79.3 1.0
C06 A:733401 4.0 76.6 1.0
CG A:LYS190 4.1 45.9 1.0
CD A:LYS190 4.1 49.0 1.0
CB A:LYS190 4.1 42.5 1.0
OG A:SER224 4.1 54.3 1.0
C07 A:733401 4.5 75.6 1.0
CA A:LYS190 4.7 40.9 1.0

Chlorine binding site 3 out of 3 in 4xjs

Go back to Chlorine Binding Sites List in 4xjs
Chlorine binding site 3 out of 3 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 Chlorine with other atoms in the Cl binding site number 3 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:Cl401

b:85.3
occ:1.00
 CL3 A:733401 0.0 85.3 1.0
C11 A:733401 1.8 83.3 1.0
C10 A:733401 2.7 84.7 1.0
C06 A:733401 2.8 76.6 1.0
O A:SER186 3.0 36.2 1.0
CL2 A:733401 3.1 86.1 1.0
C05 A:733401 3.1 75.9 1.0
N01 A:733401 3.4 70.6 1.0
C A:SER186 3.8 37.0 1.0
CA A:SER186 3.8 36.7 1.0
N A:LYS190 3.8 41.0 1.0
C09 A:733401 4.0 82.0 1.0
CB A:SER186 4.1 38.3 1.0
C07 A:733401 4.1 75.6 1.0
CB A:LYS190 4.2 42.5 1.0
CB A:TRP189 4.2 37.8 1.0
CA A:LYS190 4.3 40.9 1.0
C04 A:733401 4.5 66.8 1.0
OG1 A:THR221 4.5 48.0 1.0
C A:TRP189 4.6 39.5 1.0
C08 A:733401 4.6 79.3 1.0
OG A:SER186 4.7 39.2 1.0
CG2 A:THR221 4.7 49.9 1.0
CA A:TRP189 4.9 37.9 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: Fri Jul 26 03:30:13 2024

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