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Chlorine in PDB 4ogt: Co-Crystal Structure of MDM2 with Inhbitor Compound 46

Protein crystallography data

The structure of Co-Crystal Structure of MDM2 with Inhbitor Compound 46, PDB code: 4ogt 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) 36.87 / 1.54
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 (%) 21.4 / 22.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Co-Crystal Structure of MDM2 with Inhbitor Compound 46 (pdb code 4ogt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Co-Crystal Structure of MDM2 with Inhbitor Compound 46, PDB code: 4ogt:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4ogt

Go back to Chlorine Binding Sites List in 4ogt
Chlorine binding site 1 out of 2 in the Co-Crystal Structure of MDM2 with Inhbitor Compound 46


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Co-Crystal Structure of MDM2 with Inhbitor Compound 46 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:24.0
occ:1.00
CL1 A:2U6201 0.0 24.0 1.0
C10 A:2U6201 1.7 24.3 1.0
C9 A:2U6201 2.7 24.1 1.0
C11 A:2U6201 2.7 23.7 1.0
CB A:HIS96 3.5 19.1 1.0
CD1 A:LEU54 3.6 19.3 1.0
CG A:HIS96 3.7 20.5 1.0
CA A:HIS96 3.7 18.9 1.0
O A:HIS96 3.8 19.6 1.0
CD1 A:TYR100 3.8 19.5 1.0
CG2 A:ILE99 3.8 20.5 1.0
CE1 A:TYR100 3.8 19.0 1.0
CB A:ILE99 3.9 19.9 1.0
CD2 A:HIS96 3.9 22.4 1.0
C8 A:2U6201 4.0 23.0 1.0
C6 A:2U6201 4.0 23.6 1.0
CD1 A:ILE99 4.1 21.6 1.0
CG A:LEU54 4.2 18.5 1.0
C A:HIS96 4.2 19.1 1.0
ND1 A:HIS96 4.3 21.9 1.0
C7 A:2U6201 4.5 22.7 1.0
CG1 A:ILE99 4.6 22.3 1.0
NE2 A:HIS96 4.7 24.5 1.0
CG2 A:THR16 4.7 21.2 1.0
CE1 A:HIS96 4.9 23.7 1.0
N A:TYR100 4.9 19.6 1.0
N A:HIS96 5.0 19.3 1.0
CD2 A:LEU54 5.0 19.1 1.0

Chlorine binding site 2 out of 2 in 4ogt

Go back to Chlorine Binding Sites List in 4ogt
Chlorine binding site 2 out of 2 in the Co-Crystal Structure of MDM2 with Inhbitor Compound 46


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Co-Crystal Structure of MDM2 with Inhbitor Compound 46 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:25.3
occ:1.00
CL2 A:2U6201 0.0 25.3 1.0
C14 A:2U6201 1.7 23.7 1.0
C13 A:2U6201 2.7 24.2 1.0
C15 A:2U6201 2.7 24.7 1.0
CD1 A:ILE61 3.7 22.0 1.0
CD2 A:LEU57 3.8 23.9 0.3
CG A:LEU57 3.8 23.1 0.3
CB A:LEU57 3.9 22.3 0.7
CB A:LEU57 4.0 22.1 0.3
C12 A:2U6201 4.0 24.6 1.0
C16 A:2U6201 4.0 23.8 1.0
CG2 A:ILE99 4.1 20.5 1.0
CD1 A:LEU54 4.1 19.3 1.0
CD1 A:LEU57 4.3 23.3 0.7
C5 A:2U6201 4.5 24.1 1.0
CZ A:PHE86 4.6 26.8 1.0
CZ A:PHE91 4.6 23.4 1.0
CE1 A:PHE86 4.6 26.2 1.0
C A:LEU57 4.7 21.5 1.0
CG A:LEU57 4.7 21.9 0.7
CE1 A:PHE91 4.7 22.9 1.0
N A:GLY58 4.8 20.7 1.0
CD1 A:ILE103 4.8 19.5 1.0
O A:LEU57 4.9 22.1 1.0
CA A:LEU57 5.0 21.9 0.7
CG1 A:ILE61 5.0 22.9 1.0
CA A:LEU57 5.0 22.0 0.3

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: Sat Dec 12 11:01:02 2020

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