Fluorine in PDB 7c05: Crystal Structure of Human TRAP1 with DN203495

The structure of Crystal Structure of Human TRAP1 with DN203495, PDB code: 7c05 was solved by D.Kim, D.Kim, S.Y.Kim, J.H.Lee, B.H.Kang, S.Kang, C.Lee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.42 / 2.59
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	69.891, 69.891, 255.777, 90.00, 90.00, 90.00
R / Rfree (%)	22.2 / 28.3

The structure of Crystal Structure of Human TRAP1 with DN203495 also contains other interesting chemical elements:

Bromine	(Br)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human TRAP1 with DN203495 (pdb code 7c05). 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 TRAP1 with DN203495, PDB code: 7c05:

Fluorine binding site 1 out of 1 in the Crystal Structure of Human TRAP1 with DN203495


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 TRAP1 with DN203495 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:65.0 occ:1.00 F1 A:FE6601 0.0 65.0 1.0 C12 A:FE6601 1.3 58.6 1.0 C13 A:FE6601 2.4 56.7 1.0 C11 A:FE6601 2.4 50.5 1.0 H101 A:FE6601 2.5 53.7 1.0 H131 A:FE6601 2.6 68.0 1.0 C10 A:FE6601 2.8 44.7 1.0 CA A:GLY202 3.0 79.6 1.0 N08 A:FE6601 3.4 44.8 1.0 N07 A:FE6601 3.5 42.9 1.0 C14 A:FE6601 3.6 56.8 1.0 C16 A:FE6601 3.6 51.8 1.0 H102 A:FE6601 3.7 53.7 1.0 N A:GLY202 3.9 86.3 1.0 CB A:ASN171 4.0 78.8 1.0 C A:GLY202 4.1 71.8 1.0 C15 A:FE6601 4.1 56.9 1.0 O A:GLY202 4.1 70.2 1.0 CE A:MET163 4.2 38.7 1.0 CB A:LEU172 4.3 84.1 1.0 H161 A:FE6601 4.4 62.2 1.0 O A:HOH702 4.5 66.2 1.0 N A:LEU172 4.6 81.3 1.0 C A:ASN171 4.6 82.8 1.0 C09 A:FE6601 4.6 40.6 1.0 CB A:PHE205 4.7 41.0 1.0 ND2 A:ASN171 4.7 71.7 1.0 C05 A:FE6601 4.8 41.1 1.0 C A:PHE201 4.8 93.2 1.0 CD2 A:PHE205 4.9 44.1 1.0 CG A:ASN171 4.9 76.6 1.0 CA A:LEU172 4.9 83.9 1.0 CA A:ASN171 4.9 80.9 1.0 O A:ASN171 4.9 86.6 1.0 CG A:PHE205 5.0 46.1 1.0 CD1 A:LEU172 5.0 86.1 1.0

D.Kim, S.Y.Kim, D.Kim, N.G.Yoon, J.Yun, K.B.Hong, C.Lee, J.H.Lee, B.H.Kang, S.Kang. Development of Pyrazolo[3,4-D]Pyrimidine-6-Amine-Based TRAP1 Inhibitors That Demonstrate in Vivo Anticancer Activity in Mouse Xenograft Models. Bioorg.Chem. V. 101 03901 2020.
ISSN: ISSN 0045-2068
PubMed: 32590225
DOI: 10.1016/J.BIOORG.2020.103901