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Fluorine in PDB 5laz: Novel Spiro[3H-Indole-3,2 -Pyrrolidin]-2(1H)-One Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound Bi-0252

Protein crystallography data

The structure of Novel Spiro[3H-Indole-3,2 -Pyrrolidin]-2(1H)-One Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound Bi-0252, PDB code: 5laz was solved by D.Kessler, A.Gollner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.36 / 1.66
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 55.839, 55.839, 105.739, 90.00, 90.00, 120.00
R / Rfree (%) 18.1 / 20.5

Other elements in 5laz:

The structure of Novel Spiro[3H-Indole-3,2 -Pyrrolidin]-2(1H)-One Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound Bi-0252 also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Novel Spiro[3H-Indole-3,2 -Pyrrolidin]-2(1H)-One Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound Bi-0252 (pdb code 5laz). 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 Novel Spiro[3H-Indole-3,2 -Pyrrolidin]-2(1H)-One Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound Bi-0252, PDB code: 5laz:

Fluorine binding site 1 out of 1 in 5laz

Go back to Fluorine Binding Sites List in 5laz
Fluorine binding site 1 out of 1 in the Novel Spiro[3H-Indole-3,2 -Pyrrolidin]-2(1H)-One Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound Bi-0252


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Novel Spiro[3H-Indole-3,2 -Pyrrolidin]-2(1H)-One Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound Bi-0252 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:14.0
occ:1.00
F27 A:6ST201 0.0 14.0 1.0
C26 A:6ST201 1.3 14.1 1.0
C24 A:6ST201 2.3 15.3 1.0
C20 A:6ST201 2.4 14.5 1.0
C18 A:6ST201 2.8 13.9 1.0
CL2 A:6ST201 2.9 17.4 1.0
CD2 A:HIS96 3.1 16.2 1.0
C37 A:6ST201 3.2 13.2 1.0
C38 A:6ST201 3.3 13.7 1.0
CD1 A:ILE99 3.3 13.2 1.0
NE2 A:HIS96 3.4 14.3 1.0
C23 A:6ST201 3.6 17.3 1.0
C28 A:6ST201 3.6 13.8 1.0
C21 A:6ST201 3.6 14.5 1.0
CG2 A:ILE99 3.7 14.1 1.0
CG A:HIS96 3.8 15.5 1.0
C36 A:6ST201 3.8 13.8 1.0
CB A:ILE99 4.0 12.2 1.0
C32 A:6ST201 4.0 13.0 1.0
O A:VAL93 4.0 17.3 1.0
CE1 A:HIS96 4.1 18.4 1.0
C22 A:6ST201 4.1 17.4 1.0
CG1 A:ILE99 4.2 14.0 1.0
C15 A:6ST201 4.2 14.8 1.0
ND1 A:HIS96 4.3 15.2 1.0
CA A:HIS96 4.4 13.5 1.0
C34 A:6ST201 4.5 14.9 1.0
C29 A:6ST201 4.5 13.3 1.0
C33 A:6ST201 4.5 13.7 1.0
N17 A:6ST201 4.6 14.5 1.0
CB A:HIS96 4.6 14.1 1.0
N31 A:6ST201 4.6 15.1 1.0
N39 A:6ST201 4.6 14.4 1.0
CD2 A:LEU54 4.7 18.5 1.0

Reference:

A.Gollner, D.Rudolph, H.Arnhof, M.Bauer, S.M.Blake, G.Boehmelt, X.L.Cockroft, G.Dahmann, P.Ettmayer, T.Gerstberger, J.Karolyi-Oezguer, D.Kessler, C.Kofink, J.Ramharter, J.Rinnenthal, A.Savchenko, R.Schnitzer, H.Weinstabl, U.Weyer-Czernilofsky, T.Wunberg, D.B.Mcconnell. Discovery of Novel Spiro[3H-Indole-3,2'-Pyrrolidin]-2(1H)-One Compounds As Chemically Stable and Orally Active Inhibitors of the MDM2-P53 Interaction. J. Med. Chem. V. 59 10147 2016.
ISSN: ISSN 1520-4804
PubMed: 27775892
DOI: 10.1021/ACS.JMEDCHEM.6B00900
Page generated: Thu Aug 1 11:20:07 2024

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