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Fluorine in PDB 4hy0: Crystal Structure of Xiap BIR3 with T3256336

Protein crystallography data

The structure of Crystal Structure of Xiap BIR3 with T3256336, PDB code: 4hy0 was solved by G.S.Snell, D.R.Dougan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.00 / 2.84
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.336, 100.840, 184.583, 90.00, 90.00, 90.00
R / Rfree (%) 20.8 / 26.2

Other elements in 4hy0:

The structure of Crystal Structure of Xiap BIR3 with T3256336 also contains other interesting chemical elements:

Zinc (Zn) 14 atoms

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of Xiap BIR3 with T3256336 (pdb code 4hy0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 16 binding sites of Fluorine where determined in the Crystal Structure of Xiap BIR3 with T3256336, PDB code: 4hy0:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 16 in 4hy0

Go back to Fluorine Binding Sites List in 4hy0
Fluorine binding site 1 out of 16 in the Crystal Structure of Xiap BIR3 with 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 Xiap BIR3 with T3256336 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:92.3
occ:1.00
F46 A:1AQ403 0.0 92.3 1.0
C45 A:1AQ403 1.4 82.3 1.0
F47 A:1AQ403 2.3 93.9 1.0
C48 A:1AQ403 2.4 78.5 1.0
C44 A:1AQ403 2.4 80.2 1.0
OD1 A:ASP309 3.5 93.1 1.0
C49 A:1AQ403 3.7 77.5 1.0
C43 A:1AQ403 3.8 75.3 1.0
CG A:ASP309 3.9 85.6 1.0
C42 A:1AQ403 4.1 73.0 1.0
CB A:ASP309 4.3 83.6 1.0
OD2 A:ASP309 4.5 81.8 1.0

Fluorine binding site 2 out of 16 in 4hy0

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Fluorine binding site 2 out of 16 in the Crystal Structure of Xiap BIR3 with 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 Xiap BIR3 with T3256336 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:93.9
occ:1.00
F47 A:1AQ403 0.0 93.9 1.0
C45 A:1AQ403 1.4 82.3 1.0
F46 A:1AQ403 2.3 92.3 1.0
C48 A:1AQ403 2.4 78.5 1.0
C44 A:1AQ403 2.4 80.2 1.0
C49 A:1AQ403 2.9 77.5 1.0
C43 A:1AQ403 3.0 75.3 1.0
C42 A:1AQ403 3.6 73.0 1.0
C32 A:1AQ403 4.9 72.8 1.0

Fluorine binding site 3 out of 16 in 4hy0

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Fluorine binding site 3 out of 16 in the Crystal Structure of Xiap BIR3 with 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 Xiap BIR3 with T3256336 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F403

b:0.5
occ:1.00
F46 B:1AQ403 0.0 0.5 1.0
C45 B:1AQ403 1.4 0.3 1.0
F47 B:1AQ403 2.3 0.8 1.0
C44 B:1AQ403 2.4 98.0 1.0
C48 B:1AQ403 2.4 0.1 1.0
C49 B:1AQ403 3.7 96.5 1.0
C43 B:1AQ403 3.7 0.5 1.0
C42 B:1AQ403 4.2 93.2 1.0

Fluorine binding site 4 out of 16 in 4hy0

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Fluorine binding site 4 out of 16 in the Crystal Structure of Xiap BIR3 with 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 Xiap BIR3 with T3256336 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F403

b:0.8
occ:1.00
F47 B:1AQ403 0.0 0.8 1.0
C45 B:1AQ403 1.4 0.3 1.0
F46 B:1AQ403 2.3 0.5 1.0
C48 B:1AQ403 2.4 0.1 1.0
C44 B:1AQ403 2.4 98.0 1.0
C49 B:1AQ403 2.9 96.5 1.0
C43 B:1AQ403 2.9 0.5 1.0
C42 B:1AQ403 3.5 93.2 1.0
C32 B:1AQ403 4.6 86.0 1.0

Fluorine binding site 5 out of 16 in 4hy0

Go back to Fluorine Binding Sites List in 4hy0
Fluorine binding site 5 out of 16 in the Crystal Structure of Xiap BIR3 with T3256336


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Xiap BIR3 with T3256336 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F402

b:91.2
occ:1.00
F46 C:1AQ402 0.0 91.2 1.0
C45 C:1AQ402 1.4 83.3 1.0
F47 C:1AQ402 2.3 89.7 1.0
C48 C:1AQ402 2.4 75.2 1.0
C44 C:1AQ402 2.4 80.0 1.0
OD1 C:ASP309 3.3 83.4 1.0
C49 C:1AQ402 3.7 74.8 1.0
C43 C:1AQ402 3.7 71.2 1.0
CG C:ASP309 3.9 78.8 1.0
C42 C:1AQ402 4.0 71.8 1.0
CB C:ASP309 4.3 74.6 1.0
OD2 C:ASP309 4.6 79.3 1.0

Fluorine binding site 6 out of 16 in 4hy0

Go back to Fluorine Binding Sites List in 4hy0
Fluorine binding site 6 out of 16 in the Crystal Structure of Xiap BIR3 with T3256336


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Xiap BIR3 with T3256336 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F402

b:89.7
occ:1.00
F47 C:1AQ402 0.0 89.7 1.0
C45 C:1AQ402 1.4 83.3 1.0
F46 C:1AQ402 2.3 91.2 1.0
C44 C:1AQ402 2.4 80.0 1.0
C48 C:1AQ402 2.4 75.2 1.0
C49 C:1AQ402 3.0 74.8 1.0
C43 C:1AQ402 3.0 71.2 1.0
C42 C:1AQ402 3.6 71.8 1.0
C32 C:1AQ402 5.0 65.8 1.0

Fluorine binding site 7 out of 16 in 4hy0

Go back to Fluorine Binding Sites List in 4hy0
Fluorine binding site 7 out of 16 in the Crystal Structure of Xiap BIR3 with T3256336


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Xiap BIR3 with T3256336 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F403

b:98.4
occ:1.00
F46 D:1AQ403 0.0 98.4 1.0
C45 D:1AQ403 1.4 90.7 1.0
F47 D:1AQ403 2.3 95.5 1.0
C44 D:1AQ403 2.4 90.7 1.0
C48 D:1AQ403 2.4 85.3 1.0
OD1 D:ASP309 2.7 1.0 1.0
CG D:ASP309 3.2 0.4 1.0
CB D:ASP309 3.6 95.8 1.0
C49 D:1AQ403 3.7 86.8 1.0
C43 D:1AQ403 3.8 90.7 1.0
OD2 D:ASP309 4.0 0.8 1.0
C42 D:1AQ403 4.0 85.6 1.0

Fluorine binding site 8 out of 16 in 4hy0

Go back to Fluorine Binding Sites List in 4hy0
Fluorine binding site 8 out of 16 in the Crystal Structure of Xiap BIR3 with T3256336


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Xiap BIR3 with T3256336 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F403

b:95.5
occ:1.00
F47 D:1AQ403 0.0 95.5 1.0
C45 D:1AQ403 1.4 90.7 1.0
F46 D:1AQ403 2.3 98.4 1.0
C48 D:1AQ403 2.4 85.3 1.0
C44 D:1AQ403 2.4 90.7 1.0
C49 D:1AQ403 3.0 86.8 1.0
C43 D:1AQ403 3.1 90.7 1.0
C42 D:1AQ403 3.6 85.6 1.0
OD1 D:ASP309 5.0 1.0 1.0

Fluorine binding site 9 out of 16 in 4hy0

Go back to Fluorine Binding Sites List in 4hy0
Fluorine binding site 9 out of 16 in the Crystal Structure of Xiap BIR3 with T3256336


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of Xiap BIR3 with T3256336 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F403

b:0.1
occ:1.00
F46 E:1AQ403 0.0 0.1 1.0
C45 E:1AQ403 1.4 97.2 1.0
F47 E:1AQ403 2.3 89.4 1.0
C44 E:1AQ403 2.4 98.1 1.0
C48 E:1AQ403 2.4 90.4 1.0
C49 E:1AQ403 3.7 95.6 1.0
C43 E:1AQ403 3.7 94.6 1.0
OD1 E:ASP309 4.0 0.3 1.0
C42 E:1AQ403 4.2 91.3 1.0
CG E:ASP309 4.4 0.5 1.0
OD2 E:ASP309 4.7 0.1 1.0

Fluorine binding site 10 out of 16 in 4hy0

Go back to Fluorine Binding Sites List in 4hy0
Fluorine binding site 10 out of 16 in the Crystal Structure of Xiap BIR3 with T3256336


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of Xiap BIR3 with T3256336 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F403

b:89.4
occ:1.00
F47 E:1AQ403 0.0 89.4 1.0
C45 E:1AQ403 1.4 97.2 1.0
F46 E:1AQ403 2.3 0.1 1.0
C48 E:1AQ403 2.4 90.4 1.0
C44 E:1AQ403 2.4 98.1 1.0
C49 E:1AQ403 2.9 95.6 1.0
C43 E:1AQ403 2.9 94.6 1.0
C42 E:1AQ403 3.5 91.3 1.0
C32 E:1AQ403 4.6 85.0 1.0

Reference:

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
Page generated: Sun Dec 13 12:04:03 2020

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