Chlorine in PDB 7bit: Inhibitor of MDM2-P53 Interaction

Enzymatic activity of Inhibitor of MDM2-P53 Interaction

All present enzymatic activity of Inhibitor of MDM2-P53 Interaction:
2.3.2.27;

Protein crystallography data

The structure of Inhibitor of MDM2-P53 Interaction, PDB code: 7bit was solved by P.A.Williams, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.51 / 2.13
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 71.022, 71.022, 101.194, 90, 90, 120
R / Rfree (%) 25.5 / 30.7

Other elements in 7bit:

The structure of Inhibitor of MDM2-P53 Interaction also contains other interesting chemical elements:

Fluorine (F) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Inhibitor of MDM2-P53 Interaction (pdb code 7bit). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Inhibitor of MDM2-P53 Interaction, PDB code: 7bit:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7bit

Go back to Chlorine Binding Sites List in 7bit
Chlorine binding site 1 out of 2 in the Inhibitor of MDM2-P53 Interaction


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Inhibitor of MDM2-P53 Interaction within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:50.0
occ:1.00
CL1 A:TV5202 0.0 50.0 1.0
C15 A:TV5202 1.7 43.3 1.0
C14 A:TV5202 2.7 40.2 1.0
C17 A:TV5202 2.7 42.7 1.0
H48 A:TV5202 2.8 40.2 1.0
H49 A:TV5202 2.9 42.6 1.0
CG A:HIS96 3.6 46.1 1.0
CD2 A:HIS96 3.6 48.3 1.0
CD2 A:LEU54 3.7 59.1 1.0
CB A:HIS96 3.7 40.9 1.0
CG2 A:ILE99 3.8 42.6 1.0
CE1 A:TYR100 3.8 42.1 1.0
CA A:HIS96 3.9 40.7 1.0
CB A:ILE99 3.9 43.1 1.0
C13 A:TV5202 4.0 41.0 1.0
CD1 A:TYR100 4.0 42.2 1.0
N18 A:TV5202 4.0 43.0 1.0
O A:HIS96 4.0 38.6 1.0
CD1 A:ILE99 4.0 41.0 1.0
ND1 A:HIS96 4.2 48.4 1.0
NE2 A:HIS96 4.3 48.3 1.0
C A:HIS96 4.4 41.6 1.0
C12 A:TV5202 4.5 44.4 1.0
CG1 A:ILE99 4.5 43.4 1.0
CE1 A:HIS96 4.6 47.3 1.0
CD1 A:LEU54 4.8 60.0 1.0
CG A:LEU54 4.8 58.4 1.0
H47 A:TV5202 4.8 41.0 1.0

Chlorine binding site 2 out of 2 in 7bit

Go back to Chlorine Binding Sites List in 7bit
Chlorine binding site 2 out of 2 in the Inhibitor of MDM2-P53 Interaction


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Inhibitor of MDM2-P53 Interaction within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:44.8
occ:1.00
CL2 A:TV5202 0.0 44.8 1.0
C33 A:TV5202 1.7 41.6 1.0
C32 A:TV5202 2.7 39.3 1.0
C35 A:TV5202 2.7 45.2 1.0
H60 A:TV5202 2.8 45.2 1.0
H59 A:TV5202 2.8 39.4 1.0
CG2 A:ILE99 3.7 42.6 1.0
CD2 A:LEU54 3.7 59.1 1.0
CB A:LEU57 3.8 47.8 1.0
CD1 A:LEU57 3.9 53.1 1.0
CZ A:PHE86 4.0 42.5 1.0
CE2 A:PHE86 4.0 44.6 1.0
C31 A:TV5202 4.0 38.3 1.0
C36 A:TV5202 4.0 42.1 1.0
CD1 A:ILE61 4.2 52.8 1.0
CZ A:PHE91 4.4 37.2 1.0
CG A:LEU57 4.4 51.9 1.0
CE2 A:PHE91 4.5 40.0 1.0
CD1 A:ILE103 4.5 43.0 1.0
C30 A:TV5202 4.5 39.7 1.0
CG A:LEU54 4.8 58.4 1.0
H58 A:TV5202 4.8 38.3 1.0
H61 A:TV5202 4.8 42.1 1.0
CD1 A:ILE99 4.9 41.0 1.0
CD2 A:LEU57 4.9 55.6 1.0
CB A:ILE99 5.0 43.1 1.0

Reference:

G.Chessari, I.R.Hardcastle, J.S.Ahn, B.Anil, E.Anscombe, R.H.Bawn, L.D.Bevan, T.J.Blackburn, I.Buck, C.Cano, B.Carbain, J.Castro, B.Cons, S.J.Cully, J.A.Endicott, L.Fazal, B.T.Golding, R.J.Griffin, K.Haggerty, S.J.Harnor, K.Hearn, S.Hobson, R.S.Holvey, S.Howard, C.E.Jennings, C.N.Johnson, J.Lunec, D.C.Miller, D.R.Newell, M.E.M.Noble, J.Reeks, C.H.Revill, C.Riedinger, J.D.St Denis, E.Tamanini, H.Thomas, N.T.Thompson, M.Vinkovic, S.R.Wedge, P.A.Williams, N.E.Wilsher, B.Zhang, Y.Zhao. Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-P53 Protein-Protein Interaction. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 33761253
DOI: 10.1021/ACS.JMEDCHEM.0C02188
Page generated: Sat Apr 17 15:12:34 2021

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