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Bromine in PDB 1rv1: Crystal Structure of Human MDM2 with An Imidazoline Inhibitor

Protein crystallography data

The structure of Crystal Structure of Human MDM2 with An Imidazoline Inhibitor, PDB code: 1rv1 was solved by C.Lukacs, U.Kammlott, B.Graves, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.30
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 122.264, 39.727, 79.362, 90.00, 114.29, 90.00
R / Rfree (%) n/a / n/a

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Human MDM2 with An Imidazoline Inhibitor (pdb code 1rv1). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 10 binding sites of Bromine where determined in the Crystal Structure of Human MDM2 with An Imidazoline Inhibitor, PDB code: 1rv1:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 10 in 1rv1

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Bromine binding site 1 out of 10 in the Crystal Structure of Human MDM2 with An Imidazoline Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human MDM2 with An Imidazoline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br110

b:32.5
occ:1.00
 BR43 A:IMZ110 0.0 32.5 1.0
C43 A:IMZ110 1.9 32.2 1.0
C42 A:IMZ110 2.8 32.0 1.0
C44 A:IMZ110 2.8 32.1 1.0
CD1 A:LEU54 3.8 26.5 1.0
CE2 A:TYR100 4.0 31.6 1.0
CA A:HIS96 4.0 32.3 1.0
CB A:HIS96 4.0 32.3 1.0
CD2 A:HIS96 4.0 32.3 1.0
CZ A:TYR100 4.0 31.6 1.0
CG A:HIS96 4.1 32.3 1.0
C41 A:IMZ110 4.1 31.9 1.0
C45 A:IMZ110 4.1 31.9 1.0
CG2 A:ILE99 4.2 31.3 1.0
CD2 A:LEU54 4.2 26.4 1.0
O A:HIS96 4.3 32.3 1.0
OH A:TYR100 4.3 31.7 1.0
CB A:ILE99 4.4 31.4 1.0
C22 C:IMZ110 4.4 37.9 1.0
CD2 A:TYR100 4.4 31.6 1.0
C24 C:IMZ110 4.5 37.6 1.0
CE1 A:TYR100 4.5 31.6 1.0
CD1 A:ILE99 4.6 31.4 1.0
C A:HIS96 4.6 32.3 1.0
C40 A:IMZ110 4.6 31.8 1.0
CG A:LEU54 4.7 26.5 1.0
NE2 A:HIS96 4.9 32.2 1.0
CG A:TYR100 4.9 31.6 1.0
CD1 A:TYR100 4.9 31.6 1.0
C21 C:IMZ110 4.9 37.9 1.0
ND1 A:HIS96 5.0 32.3 1.0

Bromine binding site 2 out of 10 in 1rv1

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Bromine binding site 2 out of 10 in the Crystal Structure of Human MDM2 with An Imidazoline Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Human MDM2 with An Imidazoline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br110

b:30.3
occ:1.00
 BR53 A:IMZ110 0.0 30.3 1.0
C53 A:IMZ110 1.9 30.7 1.0
C52 A:IMZ110 2.8 30.7 1.0
C54 A:IMZ110 2.8 30.7 1.0
CD1 A:ILE61 3.7 30.2 1.0
CZ A:PHE91 3.8 31.9 1.0
CG2 A:ILE99 3.9 31.3 1.0
C51 A:IMZ110 4.1 30.9 1.0
C55 A:IMZ110 4.1 30.9 1.0
CB A:LEU57 4.2 27.5 1.0
CE1 A:PHE91 4.3 31.9 1.0
CE2 A:PHE86 4.3 32.5 1.0
CD2 A:LEU54 4.4 26.4 1.0
CD1 A:ILE99 4.4 31.4 1.0
CD1 A:LEU57 4.5 27.5 1.0
CZ A:PHE86 4.6 32.6 1.0
C50 A:IMZ110 4.7 31.1 1.0
CG1 A:ILE99 4.8 31.4 1.0
CE2 A:PHE91 4.9 31.9 1.0
CG A:LEU57 4.9 27.5 1.0

Bromine binding site 3 out of 10 in 1rv1

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Bromine binding site 3 out of 10 in the Crystal Structure of Human MDM2 with An Imidazoline Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Human MDM2 with An Imidazoline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br111

b:47.5
occ:1.00
 BR43 A:IMZ111 0.0 47.5 1.0
C43 A:IMZ111 1.8 47.0 1.0
C42 A:IMZ111 2.8 46.9 1.0
C44 A:IMZ111 2.8 46.9 1.0
C16 B:IMZ111 3.2 49.2 1.0
O17 B:IMZ111 3.4 49.2 1.0
CE2 A:TYR104 3.8 31.9 1.0
C41 A:IMZ111 4.0 46.6 1.0
C45 A:IMZ111 4.1 46.6 1.0
C14 B:IMZ111 4.4 49.2 1.0
CD2 A:TYR104 4.5 31.9 1.0
C40 A:IMZ111 4.6 46.5 1.0
OH A:TYR104 4.6 32.1 1.0
CZ A:TYR104 4.6 32.0 1.0
C13 B:IMZ111 4.7 49.2 1.0
CG2 A:VAL109 4.9 33.3 1.0

Bromine binding site 4 out of 10 in 1rv1

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Bromine binding site 4 out of 10 in the Crystal Structure of Human MDM2 with An Imidazoline Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Human MDM2 with An Imidazoline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br111

b:44.9
occ:1.00
 BR53 A:IMZ111 0.0 44.9 1.0
C53 A:IMZ111 1.9 45.4 1.0
C52 A:IMZ111 2.8 45.5 1.0
C54 A:IMZ111 2.8 45.5 1.0
O A:TYR100 3.1 31.4 1.0
CE A:MET50 3.6 28.0 1.0
O A:HOH8 3.8 80.0 1.0
C A:TYR100 3.9 31.5 1.0
CB A:TYR104 4.1 31.7 1.0
CB A:TYR100 4.1 31.5 1.0
C55 A:IMZ111 4.1 45.7 1.0
C51 A:IMZ111 4.1 45.7 1.0
CA A:TYR100 4.1 31.5 1.0
N A:TYR104 4.2 31.5 1.0
SD A:MET50 4.2 28.1 1.0
CA A:TYR104 4.2 31.7 1.0
CD1 A:LEU107 4.4 32.2 1.0
CD2 A:TYR100 4.5 31.6 1.0
CG A:TYR100 4.6 31.6 1.0
C50 A:IMZ111 4.7 45.8 1.0
CB A:ILE103 4.7 31.4 1.0
CG2 A:ILE103 4.7 31.3 1.0
C A:ILE103 4.9 31.4 1.0
CG A:MET50 4.9 28.2 1.0
CD2 A:TYR104 4.9 31.9 1.0

Bromine binding site 5 out of 10 in 1rv1

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Bromine binding site 5 out of 10 in the Crystal Structure of Human MDM2 with An Imidazoline Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of Human MDM2 with An Imidazoline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br110

b:34.9
occ:1.00
 BR43 B:IMZ110 0.0 34.9 1.0
C43 B:IMZ110 1.9 34.6 1.0
C44 B:IMZ110 2.8 34.5 1.0
C42 B:IMZ110 2.8 34.5 1.0
CZ B:TYR100 3.9 39.8 1.0
CE2 B:TYR100 4.0 39.8 1.0
CD1 B:LEU54 4.0 32.8 1.0
CG2 B:ILE99 4.0 40.0 1.0
CA B:HIS96 4.1 40.4 1.0
CD2 B:HIS96 4.1 40.3 1.0
CB B:HIS96 4.1 40.4 1.0
C45 B:IMZ110 4.1 34.3 1.0
C41 B:IMZ110 4.1 34.4 1.0
O B:HIS96 4.1 40.4 1.0
OH B:TYR100 4.2 39.8 1.0
CD2 B:LEU54 4.2 32.8 1.0
CB B:ILE99 4.2 40.0 1.0
CG B:HIS96 4.2 40.3 1.0
CE1 B:TYR100 4.3 39.8 1.0
CD2 B:TYR100 4.4 39.8 1.0
C B:HIS96 4.6 40.4 1.0
CD1 B:ILE99 4.6 40.1 1.0
C40 B:IMZ110 4.7 34.2 1.0
CD1 B:TYR100 4.7 39.8 1.0
CG B:TYR100 4.8 39.9 1.0
CG B:LEU54 4.8 32.9 1.0

Bromine binding site 6 out of 10 in 1rv1

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Bromine binding site 6 out of 10 in the Crystal Structure of Human MDM2 with An Imidazoline Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of Human MDM2 with An Imidazoline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br110

b:33.9
occ:1.00
 BR53 B:IMZ110 0.0 33.9 1.0
C53 B:IMZ110 1.9 33.9 1.0
C52 B:IMZ110 2.8 33.8 1.0
C54 B:IMZ110 2.8 33.8 1.0
CD1 B:ILE61 3.9 35.7 1.0
CZ B:PHE91 4.0 40.8 1.0
CG2 B:ILE99 4.0 40.0 1.0
C51 B:IMZ110 4.1 33.8 1.0
CB B:LEU57 4.1 33.7 1.0
C55 B:IMZ110 4.2 33.8 1.0
CE1 B:PHE91 4.2 40.9 1.0
CE2 B:PHE86 4.3 41.3 1.0
CD1 B:LEU57 4.5 33.6 1.0
CD1 B:ILE99 4.6 40.1 1.0
CZ B:PHE86 4.6 41.3 1.0
C50 B:IMZ110 4.7 33.9 1.0
CD2 B:LEU54 4.7 32.8 1.0
CG B:LEU57 4.8 33.6 1.0
CG1 B:ILE99 4.9 40.1 1.0
CD2 B:LEU57 5.0 33.6 1.0

Bromine binding site 7 out of 10 in 1rv1

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Bromine binding site 7 out of 10 in the Crystal Structure of Human MDM2 with An Imidazoline Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Crystal Structure of Human MDM2 with An Imidazoline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br111

b:50.7
occ:1.00
 BR43 B:IMZ111 0.0 50.7 1.0
C43 B:IMZ111 1.8 50.2 1.0
C42 B:IMZ111 2.8 50.1 1.0
C44 B:IMZ111 2.8 50.1 1.0
CE2 B:TYR104 3.4 41.6 1.0
OH B:TYR104 3.9 41.7 1.0
C41 B:IMZ111 4.1 49.9 1.0
C45 B:IMZ111 4.1 49.9 1.0
CZ B:TYR104 4.1 41.6 1.0
CD2 B:TYR104 4.4 41.5 1.0
C13 A:IMZ111 4.4 45.9 1.0
C12 A:IMZ111 4.5 45.9 1.0
C40 B:IMZ111 4.6 49.7 1.0
CG1 B:VAL109 4.7 41.8 1.0
N13 A:IMZ111 4.9 45.9 1.0

Bromine binding site 8 out of 10 in 1rv1

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Bromine binding site 8 out of 10 in the Crystal Structure of Human MDM2 with An Imidazoline Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Crystal Structure of Human MDM2 with An Imidazoline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br111

b:48.4
occ:1.00
 BR53 B:IMZ111 0.0 48.4 1.0
C53 B:IMZ111 1.9 48.8 1.0
C54 B:IMZ111 2.8 48.9 1.0
C52 B:IMZ111 2.8 48.9 1.0
O B:TYR100 3.2 40.0 1.0
CE B:MET50 3.5 33.6 1.0
CB B:TYR104 3.9 41.2 1.0
C B:TYR100 4.0 40.1 1.0
N B:TYR104 4.0 41.0 1.0
CA B:TYR104 4.0 41.1 1.0
SD B:MET50 4.1 33.7 1.0
CD1 B:LEU107 4.1 41.1 1.0
C55 B:IMZ111 4.1 49.0 1.0
C51 B:IMZ111 4.1 49.0 1.0
CB B:TYR100 4.2 39.9 1.0
CA B:TYR100 4.2 40.0 1.0
CD2 B:TYR100 4.4 39.8 1.0
CG2 B:ILE103 4.5 40.8 1.0
CD2 B:TYR104 4.5 41.5 1.0
CB B:ILE103 4.6 40.8 1.0
CG B:TYR100 4.6 39.9 1.0
C50 B:IMZ111 4.7 49.1 1.0
CG B:TYR104 4.7 41.4 1.0
C B:ILE103 4.8 40.8 1.0

Bromine binding site 9 out of 10 in 1rv1

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Bromine binding site 9 out of 10 in the Crystal Structure of Human MDM2 with An Imidazoline Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Crystal Structure of Human MDM2 with An Imidazoline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br110

b:38.9
occ:1.00
 BR43 C:IMZ110 0.0 38.9 1.0
C43 C:IMZ110 1.8 38.7 1.0
C44 C:IMZ110 2.8 38.6 1.0
C42 C:IMZ110 2.8 38.6 1.0
CD2 C:HIS96 3.7 60.0 1.0
CE1 C:TYR100 3.9 62.5 1.0
CZ C:TYR100 4.0 62.5 1.0
C45 C:IMZ110 4.1 38.5 1.0
O C:HIS96 4.1 60.2 1.0
C41 C:IMZ110 4.1 38.5 1.0
CG2 C:ILE99 4.1 61.8 1.0
CA C:HIS96 4.3 60.0 1.0
OH C:TYR100 4.3 62.5 1.0
CD2 C:LEU54 4.3 66.9 1.0
CB C:ILE99 4.3 61.9 1.0
CG C:HIS96 4.3 60.0 1.0
CD1 C:TYR100 4.4 62.5 1.0
CB C:HIS96 4.4 60.0 1.0
CE2 C:TYR100 4.4 62.5 1.0
C C:HIS96 4.6 60.2 1.0
C40 C:IMZ110 4.6 38.4 1.0
C24 A:IMZ110 4.7 31.5 1.0
C22 A:IMZ110 4.7 31.6 1.0
NE2 C:HIS96 4.7 59.9 1.0
CD1 C:LEU54 4.8 66.9 1.0
CG C:TYR100 4.8 62.6 1.0
CD2 C:TYR100 4.8 62.6 1.0
CD1 C:ILE99 4.9 61.8 1.0

Bromine binding site 10 out of 10 in 1rv1

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Bromine binding site 10 out of 10 in the Crystal Structure of Human MDM2 with An Imidazoline Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of Crystal Structure of Human MDM2 with An Imidazoline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br110

b:38.6
occ:1.00
 BR53 C:IMZ110 0.0 38.6 1.0
C53 C:IMZ110 1.9 38.6 1.0
C54 C:IMZ110 2.8 38.5 1.0
C52 C:IMZ110 2.8 38.5 1.0
CD1 C:ILE61 3.8 63.0 1.0
CB C:LEU57 3.9 65.4 1.0
CG2 C:ILE99 4.1 61.8 1.0
CD1 C:LEU57 4.1 65.4 1.0
C55 C:IMZ110 4.1 38.5 1.0
C51 C:IMZ110 4.1 38.5 1.0
CZ C:PHE91 4.2 57.4 1.0
CD1 C:ILE99 4.3 61.8 1.0
CE1 C:PHE91 4.4 57.4 1.0
CG C:LEU57 4.6 65.4 1.0
C50 C:IMZ110 4.7 38.4 1.0
CE2 C:PHE86 4.7 58.1 1.0
C C:LEU57 4.8 65.3 1.0
CG1 C:ILE99 4.9 61.8 1.0
O C:LEU57 4.9 65.2 1.0
CZ C:PHE86 5.0 58.1 1.0

Reference:

L.T.Vassilev, B.T.Vu, B.Graves, D.Carvajal, F.Podlaski, Z.Filipovic, N.Kong, U.Kammlott, C.Lukacs, C.Klein, N.Fotouhi, E.A.Liu. In Vivo Activation of the P53 Pathway By Small-Molecule Antagonists of MDM2. Science V. 303 844 2004.
ISSN: ISSN 0036-8075
PubMed: 14704432
DOI: 10.1126/SCIENCE.1092472
Page generated: Wed Jul 10 17:19:00 2024

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