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Fluorine in PDB 4ode: Co-Crystal Structure of MDM2 with Inhibitor Compound 4

Protein crystallography data

The structure of Co-Crystal Structure of MDM2 with Inhibitor Compound 4, PDB code: 4ode was solved by P.L.Shaffer, X.Huang, P.Yakowec, A.M.Long, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.77 / 1.80
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 45.517, 45.517, 208.624, 90.00, 90.00, 120.00
R / Rfree (%) 19.8 / 21.6

Other elements in 4ode:

The structure of Co-Crystal Structure of MDM2 with Inhibitor Compound 4 also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Co-Crystal Structure of MDM2 with Inhibitor Compound 4 (pdb code 4ode). 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 Co-Crystal Structure of MDM2 with Inhibitor Compound 4, PDB code: 4ode:

Fluorine binding site 1 out of 1 in 4ode

Go back to Fluorine Binding Sites List in 4ode
Fluorine binding site 1 out of 1 in the Co-Crystal Structure of MDM2 with Inhibitor Compound 4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Co-Crystal Structure of MDM2 with Inhibitor Compound 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:12.5
occ:1.00
F1 A:2U0201 0.0 12.5 1.0
C24 A:2U0201 1.3 10.2 1.0
C25 A:2U0201 2.4 10.7 1.0
C23 A:2U0201 2.4 10.2 1.0
CL2 A:2U0201 3.0 25.2 1.0
CE2 A:PHE91 3.3 12.8 1.0
CD1 A:ILE99 3.4 11.1 1.0
C1 A:2U0201 3.6 10.5 1.0
C22 A:2U0201 3.6 10.4 1.0
CZ A:PHE91 3.8 13.5 1.0
CD1 A:ILE61 3.9 10.3 1.0
CG1 A:VAL93 3.9 13.6 1.0
C28 A:2U0201 4.1 19.2 1.0
C21 A:2U0201 4.1 10.7 1.0
CG1 A:ILE99 4.3 11.0 1.0
CA A:VAL93 4.3 10.9 1.0
CB A:VAL93 4.3 10.9 1.0
CD2 A:PHE91 4.4 13.3 1.0
CG2 A:ILE99 4.5 12.2 1.0
CG2 A:VAL75 4.8 16.8 1.0
C2 A:2U0201 4.9 11.6 1.0
C10 A:2U0201 5.0 9.7 1.0
O A:VAL93 5.0 11.8 1.0

Reference:

A.Z.Gonzalez, Z.Li, H.P.Beck, J.Canon, A.Chen, D.Chow, J.Duquette, J.Eksterowicz, B.M.Fox, J.Fu, X.Huang, J.Houze, L.Jin, Y.Li, Y.Ling, M.C.Lo, A.M.Long, L.R.Mcgee, J.Mcintosh, J.D.Oliner, T.Osgood, Y.Rew, A.Y.Saiki, P.Shaffer, S.Wortman, P.Yakowec, X.Yan, Q.Ye, D.Yu, X.Zhao, J.Zhou, S.H.Olson, D.Sun, J.C.Medina. Novel Inhibitors of the MDM2-P53 Interaction Featuring Hydrogen Bond Acceptors As Carboxylic Acid Isosteres. J.Med.Chem. V. 57 2963 2014.
ISSN: ISSN 0022-2623
PubMed: 24601644
DOI: 10.1021/JM401911V
Page generated: Thu Aug 1 04:31:08 2024

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