Fluorine in PDB 8cij: Crystal Structure of Human HPK1 (MAP4K1) Complex with 2-[8-Amino-7- Fluoro-6-(8-Methyl-2,3-Dihydro-1H-Pyrido[2,3-B][1,4]Oxazin-7-Yl)- Isoquinolin-3-Ylamino]-6-Isopropyl-5,6-Dihydro-4H-1,6,8A-Triaza- Azulen-7-One

Enzymatic activity of Crystal Structure of Human HPK1 (MAP4K1) Complex with 2-[8-Amino-7- Fluoro-6-(8-Methyl-2,3-Dihydro-1H-Pyrido[2,3-B][1,4]Oxazin-7-Yl)- Isoquinolin-3-Ylamino]-6-Isopropyl-5,6-Dihydro-4H-1,6,8A-Triaza- Azulen-7-One

All present enzymatic activity of Crystal Structure of Human HPK1 (MAP4K1) Complex with 2-[8-Amino-7- Fluoro-6-(8-Methyl-2,3-Dihydro-1H-Pyrido[2,3-B][1,4]Oxazin-7-Yl)- Isoquinolin-3-Ylamino]-6-Isopropyl-5,6-Dihydro-4H-1,6,8A-Triaza- Azulen-7-One:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Human HPK1 (MAP4K1) Complex with 2-[8-Amino-7- Fluoro-6-(8-Methyl-2,3-Dihydro-1H-Pyrido[2,3-B][1,4]Oxazin-7-Yl)- Isoquinolin-3-Ylamino]-6-Isopropyl-5,6-Dihydro-4H-1,6,8A-Triaza- Azulen-7-One, PDB code: 8cij was solved by D.Musil, M.Toure, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 65.84 / 2.82
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 75.976, 75.976, 131.973, 90, 90, 90
R / Rfree (%) 23.7 / 26.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human HPK1 (MAP4K1) Complex with 2-[8-Amino-7- Fluoro-6-(8-Methyl-2,3-Dihydro-1H-Pyrido[2,3-B][1,4]Oxazin-7-Yl)- Isoquinolin-3-Ylamino]-6-Isopropyl-5,6-Dihydro-4H-1,6,8A-Triaza- Azulen-7-One (pdb code 8cij). 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 Crystal Structure of Human HPK1 (MAP4K1) Complex with 2-[8-Amino-7- Fluoro-6-(8-Methyl-2,3-Dihydro-1H-Pyrido[2,3-B][1,4]Oxazin-7-Yl)- Isoquinolin-3-Ylamino]-6-Isopropyl-5,6-Dihydro-4H-1,6,8A-Triaza- Azulen-7-One, PDB code: 8cij:

Fluorine binding site 1 out of 1 in 8cij

Go back to Fluorine Binding Sites List in 8cij
Fluorine binding site 1 out of 1 in the Crystal Structure of Human HPK1 (MAP4K1) Complex with 2-[8-Amino-7- Fluoro-6-(8-Methyl-2,3-Dihydro-1H-Pyrido[2,3-B][1,4]Oxazin-7-Yl)- Isoquinolin-3-Ylamino]-6-Isopropyl-5,6-Dihydro-4H-1,6,8A-Triaza- Azulen-7-One


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 Human HPK1 (MAP4K1) Complex with 2-[8-Amino-7- Fluoro-6-(8-Methyl-2,3-Dihydro-1H-Pyrido[2,3-B][1,4]Oxazin-7-Yl)- Isoquinolin-3-Ylamino]-6-Isopropyl-5,6-Dihydro-4H-1,6,8A-Triaza- Azulen-7-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:81.3
occ:1.00
 F33 A:USF401 0.0 81.3 1.0
C32 A:USF401 1.4 80.7 1.0
C34 A:USF401 2.4 80.0 1.0
C20 A:USF401 2.4 80.6 1.0
C21 A:USF401 2.7 81.4 1.0
N38 A:USF401 2.7 80.0 1.0
SD A:MET91 3.1 93.6 1.0
C22 A:USF401 3.1 81.7 1.0
CZ A:PHE156 3.1 86.0 1.0
C30 A:USF401 3.5 82.1 1.0
CE A:MET91 3.6 92.1 1.0
C35 A:USF401 3.6 79.3 1.0
C19 A:USF401 3.6 79.9 1.0
CB A:ALA154 3.7 77.1 1.0
CE1 A:PHE156 3.9 86.0 1.0
C31 A:USF401 4.0 82.1 1.0
CE2 A:PHE156 4.0 86.2 1.0
N23 A:USF401 4.1 82.1 1.0
C18 A:USF401 4.1 79.3 1.0
C29 A:USF401 4.4 82.5 1.0
CG A:MET91 4.6 94.0 1.0
C24 A:USF401 4.6 82.5 1.0
C36 A:USF401 4.8 78.6 1.0
CB A:MET91 5.0 93.0 1.0

Reference:

M.Toure, T.Johnson, B.Li, R.Schmidt, H.Ma, C.Neagu, A.U.Lopez, Y.Wang, S.Guler, Y.Xiao, R.Henkes, K.Ho, S.Zhang, C.L.Chu, U.M.Gundra, F.Porichis, L.Li, C.K.Maurer, Z.Fang, D.Musil, M.Dipoto, E.Friis, R.Jones, C.Jones, J.Cummings, E.Chekler, E.M.Tanzer, B.Huck, B.Sherer. Discovery of Quinazoline HPK1 Inhibitors with High Cellular Potency. Bioorg.Med.Chem. V. 92 17423 2023.
ISSN: ESSN 1464-3391
PubMed: 37531921
DOI: 10.1016/J.BMC.2023.117423
Page generated: Fri Aug 2 17:13:07 2024

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