Fluorine in PDB 4hy5: Crystal Structure of CIAP1 BIR3 Bound to T3256336

The structure of Crystal Structure of CIAP1 BIR3 Bound to T3256336, PDB code: 4hy5 was solved by D.R.Dougan, G.P.Snell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	31.106, 68.176, 122.310, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 20.5

The structure of Crystal Structure of CIAP1 BIR3 Bound to T3256336 also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of CIAP1 BIR3 Bound to T3256336 (pdb code 4hy5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of CIAP1 BIR3 Bound to T3256336, PDB code: 4hy5:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of CIAP1 BIR3 Bound to T3256336


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 CIAP1 BIR3 Bound to T3256336 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:46.0 occ:1.00 F46 A:1AQ402 0.0 46.0 1.0 C45 A:1AQ402 1.4 39.4 1.0 F47 A:1AQ402 2.3 37.1 1.0 C44 A:1AQ402 2.4 39.9 1.0 C48 A:1AQ402 2.4 37.2 1.0 C43 A:1AQ402 3.7 35.9 1.0 C49 A:1AQ402 3.8 29.7 1.0 C42 A:1AQ402 4.2 32.1 1.0 O A:HOH558 4.5 57.9 1.0 SG A:CYS309 4.8 41.9 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of CIAP1 BIR3 Bound to T3256336


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of CIAP1 BIR3 Bound to T3256336 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:37.1 occ:1.00 F47 A:1AQ402 0.0 37.1 1.0 C45 A:1AQ402 1.4 39.4 1.0 F46 A:1AQ402 2.3 46.0 1.0 C44 A:1AQ402 2.4 39.9 1.0 C48 A:1AQ402 2.4 37.2 1.0 C43 A:1AQ402 3.0 35.9 1.0 C49 A:1AQ402 3.0 29.7 1.0 CB A:CYS309 3.2 31.3 1.0 SG A:CYS309 3.4 41.9 1.0 C42 A:1AQ402 3.6 32.1 1.0 N34 A:1AQ402 4.7 28.4 1.0 CA A:CYS309 4.7 28.7 1.0 C32 A:1AQ402 4.7 28.4 1.0 O A:CYS309 4.9 29.8 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of CIAP1 BIR3 Bound to T3256336


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of CIAP1 BIR3 Bound to T3256336 within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:41.7 occ:1.00 F46 B:1AQ402 0.0 41.7 1.0 C45 B:1AQ402 1.4 43.4 1.0 F47 B:1AQ402 2.3 44.5 1.0 C48 B:1AQ402 2.4 41.5 1.0 C44 B:1AQ402 2.4 39.5 1.0 C49 B:1AQ402 3.8 35.9 1.0 C43 B:1AQ402 3.8 38.4 1.0 C42 B:1AQ402 4.2 34.3 1.0 SG B:CYS309 4.6 43.1 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of CIAP1 BIR3 Bound to T3256336


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of CIAP1 BIR3 Bound to T3256336 within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:44.5 occ:1.00 F47 B:1AQ402 0.0 44.5 1.0 C45 B:1AQ402 1.4 43.4 1.0 F46 B:1AQ402 2.3 41.7 1.0 C44 B:1AQ402 2.4 39.5 1.0 C48 B:1AQ402 2.4 41.5 1.0 C43 B:1AQ402 2.9 38.4 1.0 C49 B:1AQ402 2.9 35.9 1.0 CB B:CYS309 3.0 39.0 1.0 SG B:CYS309 3.2 43.1 1.0 C42 B:1AQ402 3.5 34.3 1.0 CA B:CYS309 4.5 33.8 1.0 N34 B:1AQ402 4.6 29.9 1.0 O B:ARG308 4.7 26.7 1.0 C32 B:1AQ402 4.7 31.6 1.0 O B:CYS309 4.7 37.1 1.0

K.Hashimoto, B.Saito, N.Miyamoto, Y.Oguro, D.Tomita, Z.Shiokawa, M.Asano, H.Kakei, N.Taya, M.Kawasaki, H.Sumi, M.Yabuki, K.Iwai, S.Yoshida, M.Yoshimatsu, K.Aoyama, Y.Kosugi, T.Kojima, N.Morishita, D.R.Dougan, G.P.Snell, S.Imamura, T.Ishikawa. Design and Synthesis of Potent Inhibitor of Apoptosis (Iap) Proteins Antagonists Bearing An Octahydropyrrolo[1,2-A]Pyrazine Scaffold As A Novel Proline Mimetic. J.Med.Chem. V. 56 1228 2013.
ISSN: ISSN 0022-2623
PubMed: 23298277
DOI: 10.1021/JM301674Z