Fluorine in PDB 8u2e: Bruton'S Tyrosine Kinase in Complex with N-[(2R)-1-[(3R)-3- (Methylcarbamoyl)-1H,2H,3H,4H,9H-Pyrido[3,4-B]Indol-2-Yl]-3-(3- Methylphenyl)-1-Oxopropan-2-Yl]-1H-Indazole-5-Carboxamide

Enzymatic activity of Bruton'S Tyrosine Kinase in Complex with N-[(2R)-1-[(3R)-3- (Methylcarbamoyl)-1H,2H,3H,4H,9H-Pyrido[3,4-B]Indol-2-Yl]-3-(3- Methylphenyl)-1-Oxopropan-2-Yl]-1H-Indazole-5-Carboxamide

All present enzymatic activity of Bruton'S Tyrosine Kinase in Complex with N-[(2R)-1-[(3R)-3- (Methylcarbamoyl)-1H,2H,3H,4H,9H-Pyrido[3,4-B]Indol-2-Yl]-3-(3- Methylphenyl)-1-Oxopropan-2-Yl]-1H-Indazole-5-Carboxamide:
2.7.10.2;

Protein crystallography data

The structure of Bruton'S Tyrosine Kinase in Complex with N-[(2R)-1-[(3R)-3- (Methylcarbamoyl)-1H,2H,3H,4H,9H-Pyrido[3,4-B]Indol-2-Yl]-3-(3- Methylphenyl)-1-Oxopropan-2-Yl]-1H-Indazole-5-Carboxamide, PDB code: 8u2e was solved by S.Gajewski, M.C.Clifton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.83 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 38.15, 77.96, 106, 90, 90, 90
R / Rfree (%) 19.1 / 23.8

Other elements in 8u2e:

The structure of Bruton'S Tyrosine Kinase in Complex with N-[(2R)-1-[(3R)-3- (Methylcarbamoyl)-1H,2H,3H,4H,9H-Pyrido[3,4-B]Indol-2-Yl]-3-(3- Methylphenyl)-1-Oxopropan-2-Yl]-1H-Indazole-5-Carboxamide also contains other interesting chemical elements:

Chlorine (Cl) 1 atom
Iodine (I) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Bruton'S Tyrosine Kinase in Complex with N-[(2R)-1-[(3R)-3- (Methylcarbamoyl)-1H,2H,3H,4H,9H-Pyrido[3,4-B]Indol-2-Yl]-3-(3- Methylphenyl)-1-Oxopropan-2-Yl]-1H-Indazole-5-Carboxamide (pdb code 8u2e). 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 Bruton'S Tyrosine Kinase in Complex with N-[(2R)-1-[(3R)-3- (Methylcarbamoyl)-1H,2H,3H,4H,9H-Pyrido[3,4-B]Indol-2-Yl]-3-(3- Methylphenyl)-1-Oxopropan-2-Yl]-1H-Indazole-5-Carboxamide, PDB code: 8u2e:

Fluorine binding site 1 out of 1 in 8u2e

Go back to Fluorine Binding Sites List in 8u2e
Fluorine binding site 1 out of 1 in the Bruton'S Tyrosine Kinase in Complex with N-[(2R)-1-[(3R)-3- (Methylcarbamoyl)-1H,2H,3H,4H,9H-Pyrido[3,4-B]Indol-2-Yl]-3-(3- Methylphenyl)-1-Oxopropan-2-Yl]-1H-Indazole-5-Carboxamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Bruton'S Tyrosine Kinase in Complex with N-[(2R)-1-[(3R)-3- (Methylcarbamoyl)-1H,2H,3H,4H,9H-Pyrido[3,4-B]Indol-2-Yl]-3-(3- Methylphenyl)-1-Oxopropan-2-Yl]-1H-Indazole-5-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:28.2
occ:1.00
 F13 A:UP9701 0.0 28.2 1.0
C04 A:UP9701 1.3 21.2 1.0
C05 A:UP9701 2.3 20.6 1.0
C03 A:UP9701 2.4 26.2 1.0
N07 A:UP9701 2.8 25.1 1.0
CE A:LYS430 3.1 35.9 1.0
C12 A:UP9701 3.3 36.5 1.0
C08 A:UP9701 3.3 36.2 1.0
C06 A:UP9701 3.6 23.8 1.0
C02 A:UP9701 3.6 24.7 1.0
O A:HOH989 3.7 31.2 1.0
NZ A:LYS430 4.0 39.1 1.0
CG1 A:VAL416 4.0 27.7 1.0
C01 A:UP9701 4.0 25.2 1.0
CG2 A:VAL416 4.0 17.4 1.0
CD A:LYS430 4.1 39.1 1.0
O A:HOH921 4.4 32.6 1.0
CB A:VAL416 4.5 26.3 1.0
C09 A:UP9701 4.6 32.3 1.0
C11 A:UP9701 4.7 38.5 1.0
O A:HOH954 4.7 21.9 1.0
C14 A:UP9701 4.8 21.9 1.0
C10 A:UP9701 4.9 27.7 1.0
CD2 A:LEU528 5.0 27.7 1.0
CD1 A:LEU528 5.0 18.0 1.0
C19 A:UP9701 5.0 23.2 1.0

Reference:

D.W.Robbins, M.A.Noviski. Discovery and Preclinical Pharmacology of Nx-2127, An Orally Bioavailable Degrader of Brutons Tyrosine Kinase with Immunomodulatory Activity For the Treatment of Patients with B Cell Malignancies To Be Published.
Page generated: Sat Aug 3 00:47:10 2024

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