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Chlorine in PDB 4oba: 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: 4oba 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) 28.85 / 1.60
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 56.729, 98.674, 106.687, 90.00, 90.00, 90.00
R / Rfree (%) 28.8 / 31.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Co-Crystal Structure of MDM2 with Inhibitor Compound 4 (pdb code 4oba). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Co-Crystal Structure of MDM2 with Inhibitor Compound 4, PDB code: 4oba:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 4oba

Go back to Chlorine Binding Sites List in 4oba
Chlorine binding site 1 out of 6 in the Co-Crystal Structure of MDM2 with Inhibitor Compound 4


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 Inhibitor Compound 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:19.9
occ:1.00
CL2 A:2TW501 0.0 19.9 1.0
C13 A:2TW501 1.7 18.5 1.0
C14 A:2TW501 2.7 18.4 1.0
C12 A:2TW501 2.7 18.6 1.0
CG2 A:ILE99 3.5 17.2 1.0
O A:HIS96 3.6 17.8 1.0
CG A:HIS96 3.6 19.4 1.0
CE1 A:TYR100 3.6 19.1 1.0
CB A:HIS96 3.6 19.2 1.0
CB A:ILE99 3.6 17.3 1.0
CA A:HIS96 3.7 18.9 1.0
CD1 A:TYR100 3.7 18.6 1.0
CD2 A:HIS96 3.9 19.9 1.0
CD1 A:LEU54 4.0 16.0 1.0
C9 A:2TW501 4.0 17.8 1.0
C11 A:2TW501 4.0 18.5 1.0
ND1 A:HIS96 4.0 19.8 1.0
C A:HIS96 4.1 18.6 1.0
CD1 A:ILE99 4.1 17.7 1.0
CZ A:TYR100 4.4 18.9 1.0
CG1 A:ILE99 4.5 17.7 1.0
NE2 A:HIS96 4.5 20.1 1.0
C10 A:2TW501 4.5 18.4 1.0
N A:TYR100 4.5 16.6 1.0
CE1 A:HIS96 4.6 20.1 1.0
CG A:TYR100 4.6 18.1 1.0
CA A:ILE99 4.8 17.1 1.0
OH A:TYR100 4.8 19.1 1.0
C A:ILE99 4.9 16.4 1.0
N A:HIS96 4.9 20.1 1.0
CG A:LEU54 5.0 15.9 1.0

Chlorine binding site 2 out of 6 in 4oba

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Chlorine binding site 2 out of 6 in the Co-Crystal Structure of MDM2 with Inhibitor Compound 4


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 Inhibitor Compound 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:20.8
occ:1.00
CL1 A:2TW501 0.0 20.8 1.0
C2 A:2TW501 1.7 18.9 1.0
C3 A:2TW501 2.7 18.3 1.0
C1 A:2TW501 2.7 18.3 1.0
CD1 A:ILE61 3.7 14.2 1.0
CG2 A:ILE99 3.8 17.2 1.0
C4 A:2TW501 4.0 18.0 1.0
C6 A:2TW501 4.0 18.0 1.0
CZ A:PHE86 4.0 21.1 1.0
CD1 A:LEU57 4.0 16.2 1.0
CE2 A:PHE86 4.0 20.8 1.0
CB A:LEU57 4.0 15.6 1.0
CZ A:PHE91 4.3 16.4 1.0
CD1 A:ILE103 4.4 15.5 1.0
CG A:LEU57 4.5 16.4 1.0
C5 A:2TW501 4.5 17.4 1.0
CE1 A:PHE91 4.5 16.8 1.0
CD2 A:LEU57 4.6 17.0 1.0
C A:LEU57 4.9 15.5 1.0
CG1 A:ILE103 4.9 15.3 1.0
N A:GLY58 5.0 15.1 1.0

Chlorine binding site 3 out of 6 in 4oba

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Chlorine binding site 3 out of 6 in the Co-Crystal Structure of MDM2 with Inhibitor Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Co-Crystal Structure of MDM2 with Inhibitor Compound 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:18.3
occ:1.00
CL2 B:2TW501 0.0 18.3 1.0
C13 B:2TW501 1.7 18.9 1.0
C14 B:2TW501 2.7 19.3 1.0
C12 B:2TW501 2.7 19.1 1.0
CE1 B:TYR100 3.5 16.9 1.0
O B:HIS96 3.7 17.1 1.0
CG2 B:ILE99 3.7 16.1 1.0
CA B:HIS96 3.7 18.4 1.0
CB B:HIS96 3.8 19.0 1.0
CB B:ILE99 3.8 16.1 1.0
CD1 B:TYR100 3.8 16.4 1.0
CG B:HIS96 3.8 19.6 1.0
CZ B:TYR100 3.9 16.9 1.0
CD2 B:LEU54 4.0 15.6 1.0
C9 B:2TW501 4.0 19.6 1.0
C11 B:2TW501 4.0 19.5 1.0
C B:HIS96 4.2 18.1 1.0
ND1 B:HIS96 4.2 20.0 1.0
CD1 B:ILE99 4.3 16.5 1.0
CD2 B:HIS96 4.3 20.4 1.0
OH B:TYR100 4.4 17.8 1.0
CG B:TYR100 4.5 16.3 1.0
C10 B:2TW501 4.5 19.3 1.0
CE2 B:TYR100 4.5 16.7 1.0
CG1 B:ILE99 4.6 16.6 1.0
N B:TYR100 4.7 15.5 1.0
CD2 B:TYR100 4.8 16.1 1.0
CE1 B:HIS96 4.8 20.6 1.0
NE2 B:HIS96 4.9 20.8 1.0
CA B:ILE99 5.0 15.8 1.0
N B:HIS96 5.0 19.1 1.0
C B:ILE99 5.0 15.3 1.0

Chlorine binding site 4 out of 6 in 4oba

Go back to Chlorine Binding Sites List in 4oba
Chlorine binding site 4 out of 6 in the Co-Crystal Structure of MDM2 with Inhibitor Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Co-Crystal Structure of MDM2 with Inhibitor Compound 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:21.1
occ:1.00
CL1 B:2TW501 0.0 21.1 1.0
C2 B:2TW501 1.7 20.1 1.0
C3 B:2TW501 2.7 19.8 1.0
C1 B:2TW501 2.7 19.4 1.0
CD1 B:ILE61 3.7 14.5 1.0
CB B:LEU57 3.9 14.0 1.0
CG2 B:ILE99 4.0 16.1 1.0
CD1 B:LEU57 4.0 14.4 1.0
C4 B:2TW501 4.0 19.9 1.0
CE2 B:PHE86 4.0 16.6 1.0
C6 B:2TW501 4.0 19.5 1.0
CZ B:PHE86 4.1 16.3 1.0
CZ B:PHE91 4.2 14.9 1.0
CE1 B:PHE91 4.4 15.3 1.0
CG B:LEU57 4.5 14.3 1.0
C5 B:2TW501 4.5 19.8 1.0
CD1 B:ILE103 4.7 15.3 1.0
CD2 B:LEU57 4.9 15.2 1.0
C B:LEU57 5.0 14.0 1.0

Chlorine binding site 5 out of 6 in 4oba

Go back to Chlorine Binding Sites List in 4oba
Chlorine binding site 5 out of 6 in the Co-Crystal Structure of MDM2 with Inhibitor Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Co-Crystal Structure of MDM2 with Inhibitor Compound 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl501

b:20.1
occ:1.00
CL2 C:2TW501 0.0 20.1 1.0
C13 C:2TW501 1.7 18.8 1.0
C14 C:2TW501 2.7 19.0 1.0
C12 C:2TW501 2.7 18.9 1.0
CD1 C:LEU54 3.6 17.0 1.0
CB C:HIS96 3.6 24.1 1.0
CG C:HIS96 3.6 24.5 1.0
CA C:HIS96 3.7 23.4 1.0
O C:HIS96 3.7 22.2 1.0
CE1 C:TYR100 3.7 23.5 1.0
ND1 C:HIS96 3.8 24.6 1.0
CD1 C:TYR100 3.8 23.1 1.0
CG2 C:ILE99 3.9 18.2 1.0
CB C:ILE99 3.9 18.5 1.0
C9 C:2TW501 4.0 18.8 1.0
C11 C:2TW501 4.0 19.1 1.0
C C:HIS96 4.1 23.0 1.0
CD2 C:HIS96 4.2 24.9 1.0
CD1 C:ILE99 4.3 18.6 1.0
CE1 C:HIS96 4.4 24.9 1.0
C10 C:2TW501 4.5 19.2 1.0
CZ C:TYR100 4.6 23.5 1.0
CG C:LEU54 4.6 16.5 1.0
CG1 C:ILE99 4.7 18.5 1.0
NE2 C:HIS96 4.7 25.1 1.0
N C:TYR100 4.7 19.1 1.0
CG C:TYR100 4.8 22.0 1.0
N C:HIS96 4.9 24.1 1.0

Chlorine binding site 6 out of 6 in 4oba

Go back to Chlorine Binding Sites List in 4oba
Chlorine binding site 6 out of 6 in the Co-Crystal Structure of MDM2 with Inhibitor Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Co-Crystal Structure of MDM2 with Inhibitor Compound 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl501

b:19.2
occ:1.00
CL1 C:2TW501 0.0 19.2 1.0
C2 C:2TW501 1.7 18.2 1.0
C3 C:2TW501 2.7 18.2 1.0
C1 C:2TW501 2.7 18.4 1.0
CD1 C:ILE61 3.6 15.6 1.0
CG2 C:ILE99 3.8 18.2 1.0
C4 C:2TW501 4.0 17.9 1.0
C6 C:2TW501 4.0 18.1 1.0
CD1 C:LEU57 4.1 17.1 1.0
CZ C:PHE91 4.1 15.8 1.0
CB C:LEU57 4.1 16.3 1.0
CE2 C:PHE86 4.1 17.5 1.0
CZ C:PHE86 4.2 16.9 1.0
CE1 C:PHE91 4.3 16.4 1.0
C5 C:2TW501 4.5 18.1 1.0
CG C:LEU57 4.5 17.0 1.0
CD1 C:ILE103 4.6 15.9 1.0
CD2 C:LEU57 4.6 17.6 1.0
CD1 C:ILE99 4.8 18.6 1.0
CG1 C:ILE99 4.9 18.5 1.0
CB C:ILE99 5.0 18.5 1.0

Reference:

A.Z.Gonzalez, J.Eksterowicz, M.D.Bartberger, H.P.Beck, J.Canon, A.Chen, D.Chow, J.Duquette, B.M.Fox, J.Fu, X.Huang, J.B.Houze, L.Jin, Y.Li, Z.Li, Y.Ling, M.C.Lo, A.M.Long, L.R.Mcgee, J.Mcintosh, D.L.Mcminn, 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, J.C.Medina, D.Sun. Selective and Potent Morpholinone Inhibitors of the MDM2-P53 Protein-Protein Interaction. J.Med.Chem. V. 57 2472 2014.
ISSN: ISSN 0022-2623
PubMed: 24548297
DOI: 10.1021/JM401767K
Page generated: Sat Dec 12 11:00:36 2020

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