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Iodine in PDB 1t4e: Structure of Human MDM2 in Complex with A Benzodiazepine Inhibitor

Protein crystallography data

The structure of Structure of Human MDM2 in Complex with A Benzodiazepine Inhibitor, PDB code: 1t4e was solved by B.L.Grasberger, C.Schubert, H.K.Koblish, T.E.Carver, C.F.Franks, S.Y.Zhao, T.Lu, L.V.Lafrance, D.J.Parks, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 55.91 / 2.60
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 98.486, 98.486, 74.038, 90.00, 90.00, 120.00
R / Rfree (%) n/a / n/a

Other elements in 1t4e:

The structure of Structure of Human MDM2 in Complex with A Benzodiazepine Inhibitor also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Iodine Binding Sites:

The binding sites of Iodine atom in the Structure of Human MDM2 in Complex with A Benzodiazepine Inhibitor (pdb code 1t4e). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Structure of Human MDM2 in Complex with A Benzodiazepine Inhibitor, PDB code: 1t4e:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in 1t4e

Go back to Iodine Binding Sites List in 1t4e
Iodine binding site 1 out of 2 in the Structure of Human MDM2 in Complex with A Benzodiazepine Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Structure of Human MDM2 in Complex with A Benzodiazepine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I112

b:28.6
occ:1.00
I1 A:DIZ112 0.0 28.6 1.0
C12 A:DIZ112 2.0 22.6 1.0
C11 A:DIZ112 2.9 21.5 1.0
C13 A:DIZ112 3.0 21.4 1.0
O A:GLN72 3.1 35.9 1.0
CB A:TYR67 3.9 34.3 1.0
CG1 A:VAL93 4.0 19.8 1.0
C10 A:DIZ112 4.3 20.6 1.0
C A:GLN72 4.3 36.4 1.0
C14 A:DIZ112 4.3 21.2 1.0
CG2 A:ILE61 4.5 18.6 1.0
CG2 A:VAL75 4.6 22.4 1.0
CG A:TYR67 4.6 37.9 1.0
CG2 A:VAL93 4.6 20.4 1.0
CD2 A:TYR67 4.7 39.1 1.0
CA A:HIS73 4.8 32.1 1.0
CB A:VAL93 4.9 21.5 1.0
C15 A:DIZ112 4.9 21.1 1.0

Iodine binding site 2 out of 2 in 1t4e

Go back to Iodine Binding Sites List in 1t4e
Iodine binding site 2 out of 2 in the Structure of Human MDM2 in Complex with A Benzodiazepine Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Structure of Human MDM2 in Complex with A Benzodiazepine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I112

b:26.5
occ:1.00
I1 B:DIZ112 0.0 26.5 1.0
C12 B:DIZ112 2.1 22.6 1.0
C11 B:DIZ112 3.0 22.4 1.0
C13 B:DIZ112 3.0 20.9 1.0
O B:GLN72 3.2 37.8 1.0
CB B:TYR67 3.9 30.7 1.0
CG1 B:VAL93 4.1 21.9 1.0
CG2 B:VAL75 4.2 19.3 1.0
C10 B:DIZ112 4.3 21.1 1.0
C14 B:DIZ112 4.4 20.3 1.0
C B:GLN72 4.4 37.2 1.0
CG2 B:ILE61 4.5 11.1 1.0
CG2 B:VAL93 4.7 20.9 1.0
CG B:TYR67 4.8 32.8 1.0
C15 B:DIZ112 4.9 21.2 1.0
CA B:TYR67 5.0 30.5 1.0
CB B:VAL93 5.0 22.9 1.0

Reference:

B.L.Grasberger, T.Lu, C.Schubert, D.J.Parks, T.E.Carver, H.K.Koblish, M.D.Cummings, L.V.Lafrance. Discovery and Cocrystal Structure of Benzodiazepinedione HDM2 Antagonists That Activate P53 in Cells J.Med.Chem. V. 48 909 2005.
ISSN: ISSN 0022-2623
PubMed: 15715460
DOI: 10.1021/JM049137G
Page generated: Sun Dec 13 19:21:22 2020

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