Atomistry » Chlorine » PDB 4qgs-4qol » 4qo4
Atomistry »
  Chlorine »
    PDB 4qgs-4qol »
      4qo4 »

Chlorine in PDB 4qo4: Co-Crystal Structure of MDM2 (17-111) with Compound 16, {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-(6-Cyclopropylpyridin- 2-Yl)Propyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid

Protein crystallography data

The structure of Co-Crystal Structure of MDM2 (17-111) with Compound 16, {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-(6-Cyclopropylpyridin- 2-Yl)Propyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid, PDB code: 4qo4 was solved by X.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.70
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 56.727, 56.727, 102.382, 90.00, 90.00, 120.00
R / Rfree (%) 26.4 / 30.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Co-Crystal Structure of MDM2 (17-111) with Compound 16, {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-(6-Cyclopropylpyridin- 2-Yl)Propyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid (pdb code 4qo4). 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 (17-111) with Compound 16, {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-(6-Cyclopropylpyridin- 2-Yl)Propyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid, PDB code: 4qo4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4qo4

Go back to Chlorine Binding Sites List in 4qo4
Chlorine binding site 1 out of 2 in the Co-Crystal Structure of MDM2 (17-111) with Compound 16, {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-(6-Cyclopropylpyridin- 2-Yl)Propyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid


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 (17-111) with Compound 16, {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-(6-Cyclopropylpyridin- 2-Yl)Propyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:20.8
occ:1.00
CL1 A:35S201 0.0 20.8 1.0
C9 A:35S201 1.7 18.6 1.0
C27 A:35S201 2.6 17.6 1.0
C24 A:35S201 2.7 17.5 1.0
CE2 A:PHE86 3.7 22.9 1.0
CD1 A:ILE61 3.8 21.3 1.0
CG2 A:ILE99 3.8 20.8 1.0
CZ A:PHE86 3.8 22.0 1.0
C28 A:35S201 3.9 18.5 1.0
C25 A:35S201 3.9 19.2 1.0
CD1 A:LEU57 4.1 19.3 1.0
CZ A:PHE91 4.1 22.1 1.0
CB A:LEU57 4.1 15.8 1.0
C6 A:35S201 4.5 18.4 1.0
CE1 A:PHE91 4.5 22.1 1.0
CG A:LEU57 4.6 17.9 1.0
CD1 A:ILE103 4.7 20.9 1.0
CG1 A:ILE61 5.0 22.6 1.0
CD2 A:LEU57 5.0 21.3 1.0
CD2 A:PHE86 5.0 22.6 1.0

Chlorine binding site 2 out of 2 in 4qo4

Go back to Chlorine Binding Sites List in 4qo4
Chlorine binding site 2 out of 2 in the Co-Crystal Structure of MDM2 (17-111) with Compound 16, {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-(6-Cyclopropylpyridin- 2-Yl)Propyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid


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 (17-111) with Compound 16, {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-(6-Cyclopropylpyridin- 2-Yl)Propyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:22.1
occ:1.00
CL2 A:35S201 0.0 22.1 1.0
C21 A:35S201 1.7 22.2 1.0
C22 A:35S201 2.7 22.6 1.0
C20 A:35S201 2.7 22.1 1.0
O A:HIS96 3.5 22.6 1.0
CB A:HIS96 3.6 23.6 1.0
CA A:HIS96 3.6 23.1 1.0
CG2 A:ILE99 3.6 20.8 1.0
CE2 A:TYR100 3.7 21.4 1.0
CB A:ILE99 3.7 21.3 1.0
CG A:HIS96 3.7 24.3 1.0
CD2 A:TYR100 3.8 20.1 1.0
C A:HIS96 4.0 22.9 1.0
C19 A:35S201 4.0 21.3 1.0
C17 A:35S201 4.0 21.9 1.0
CD2 A:HIS96 4.1 24.1 1.0
CZ A:TYR100 4.1 22.0 1.0
ND1 A:HIS96 4.1 23.9 1.0
CD2 A:LEU54 4.2 17.8 1.0
CD1 A:ILE99 4.2 18.5 1.0
CG A:TYR100 4.4 18.3 1.0
N A:TYR100 4.5 18.9 1.0
C18 A:35S201 4.5 22.9 1.0
CG1 A:ILE99 4.5 20.2 1.0
OH A:TYR100 4.6 23.6 1.0
CE1 A:TYR100 4.6 19.4 1.0
NE2 A:HIS96 4.7 24.9 1.0
CE1 A:HIS96 4.7 25.0 1.0
CD1 A:TYR100 4.8 18.9 1.0
CA A:ILE99 4.8 19.7 1.0
N A:HIS96 4.8 24.3 1.0
C A:ILE99 4.8 18.5 1.0

Reference:

M.Yu, Y.Wang, J.Zhu, M.D.Bartberger, J.Canon, A.Chen, D.Chow, J.Eksterowicz, B.Fox, J.Fu, M.Gribble, X.Huang, Z.Li, J.J.Liu, M.C.Lo, D.Mcminn, J.D.Oliner, T.Osgood, Y.Rew, A.Y.Saiki, P.Shaffer, X.Yan, Q.Ye, D.Yu, X.Zhao, J.Zhou, S.H.Olson, J.C.Medina, D.Sun. Discovery of Potent and Simplified Piperidinone-Based Inhibitors of the MDM2-P53 Interaction. Acs Med Chem Lett V. 5 894 2014.
ISSN: ISSN 1948-5875
PubMed: 25147610
DOI: 10.1021/ML500142B
Page generated: Fri Jul 11 20:52:43 2025

Last articles

Na in 2BZ8
Na in 2C0G
Na in 2BT3
Na in 2BY4
Na in 2BWU
Na in 2BL2
Na in 2BS4
Na in 2BS3
Na in 2BS2
Na in 2BQO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy