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Zinc in PDB 3mup: CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC037

Protein crystallography data

The structure of CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC037, PDB code: 3mup was solved by F.Cossu, F.Malvezzi, G.Canevari, M.Milani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 53.27 / 2.60
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 71.630, 79.790, 98.410, 90.00, 92.48, 90.00
R / Rfree (%) 22.6 / 28.8

Zinc Binding Sites:

The binding sites of Zinc atom in the CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC037 (pdb code 3mup). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC037, PDB code: 3mup:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 3mup

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Zinc binding site 1 out of 4 in the CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC037


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC037 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1

b:36.0
occ:1.00
NE2 A:HIS320 2.1 36.5 1.0
SG A:CYS327 2.4 29.6 1.0
SG A:CYS303 2.4 35.5 1.0
SG A:CYS300 2.4 28.7 1.0
CE1 A:HIS320 2.9 35.8 1.0
CB A:CYS300 3.1 24.0 1.0
CB A:CYS327 3.2 26.7 1.0
CD2 A:HIS320 3.3 36.5 1.0
CB A:CYS303 3.4 34.6 1.0
N A:CYS303 3.8 35.4 1.0
ND1 A:HIS320 4.1 35.8 1.0
CA A:CYS303 4.2 35.8 1.0
CG A:HIS320 4.3 34.1 1.0
CB A:CYS302 4.5 33.4 1.0
CA A:CYS327 4.6 29.6 1.0
CA A:CYS300 4.6 24.3 1.0
CB A:PHE324 4.8 30.9 1.0
C A:CYS302 4.9 38.9 1.0

Zinc binding site 2 out of 4 in 3mup

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Zinc binding site 2 out of 4 in the CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC037


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC037 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn2

b:33.2
occ:1.00
SG B:CYS327 2.2 30.9 1.0
NE2 B:HIS320 2.2 32.1 1.0
SG B:CYS300 2.4 38.9 1.0
SG B:CYS303 2.4 35.4 1.0
CE1 B:HIS320 2.9 31.3 1.0
CB B:CYS327 3.0 28.0 1.0
CB B:CYS300 3.2 32.2 1.0
CB B:CYS303 3.3 34.6 1.0
CD2 B:HIS320 3.5 31.3 1.0
N B:CYS303 3.7 35.6 1.0
CA B:CYS303 4.1 35.5 1.0
ND1 B:HIS320 4.1 31.1 1.0
CB B:CYS302 4.4 38.9 1.0
CG B:HIS320 4.4 29.6 1.0
CA B:CYS327 4.4 31.0 1.0
CA B:CYS300 4.6 31.2 1.0
C B:CYS302 4.7 41.7 1.0
C B:CYS303 4.9 41.0 1.0
CB B:PHE324 4.9 27.5 1.0
CA B:CYS302 4.9 39.3 1.0
CB B:PHE329 5.0 31.5 1.0

Zinc binding site 3 out of 4 in 3mup

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Zinc binding site 3 out of 4 in the CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC037


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC037 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn3

b:39.3
occ:1.00
NE2 C:HIS320 2.3 31.8 1.0
SG C:CYS327 2.3 33.4 1.0
SG C:CYS300 2.3 39.8 1.0
SG C:CYS303 2.3 41.0 1.0
CE1 C:HIS320 3.0 31.7 1.0
CB C:CYS300 3.1 34.8 1.0
CB C:CYS327 3.1 29.5 1.0
CB C:CYS303 3.2 38.4 1.0
CD2 C:HIS320 3.5 31.4 1.0
N C:CYS303 3.6 37.9 1.0
CA C:CYS303 4.0 38.4 1.0
ND1 C:HIS320 4.2 32.0 1.0
CB C:CYS302 4.5 39.1 1.0
CG C:HIS320 4.5 30.1 1.0
CA C:CYS327 4.5 30.8 1.0
CA C:CYS300 4.6 34.5 1.0
C C:CYS302 4.7 42.4 1.0
C C:CYS303 4.8 40.6 1.0
CB C:PHE324 4.9 30.7 1.0
CA C:CYS302 5.0 38.6 1.0

Zinc binding site 4 out of 4 in 3mup

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Zinc binding site 4 out of 4 in the CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC037


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of CIAP1-BIR3 Domain in Complex with the Smac-Mimetic Compound SMAC037 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn4

b:38.5
occ:1.00
NE2 D:HIS320 2.2 25.6 1.0
SG D:CYS327 2.3 34.6 1.0
SG D:CYS303 2.3 40.0 1.0
SG D:CYS300 2.4 33.0 1.0
CE1 D:HIS320 2.9 25.6 1.0
CB D:CYS327 3.0 30.6 1.0
CB D:CYS300 3.2 29.2 1.0
CB D:CYS303 3.2 37.1 1.0
CD2 D:HIS320 3.4 25.3 1.0
N D:CYS303 3.7 37.3 1.0
CA D:CYS303 4.0 37.1 1.0
ND1 D:HIS320 4.1 26.0 1.0
CG D:HIS320 4.4 24.2 1.0
CA D:CYS327 4.4 31.6 1.0
CB D:CYS302 4.5 41.7 1.0
CA D:CYS300 4.6 29.9 1.0
C D:CYS302 4.8 42.8 1.0
CB D:PHE324 4.8 35.5 1.0
C D:CYS303 4.9 39.9 1.0

Reference:

F.Cossu, F.Malvezzi, G.Canevari, E.Mastrangelo, D.Lecis, D.Delia, P.Seneci, C.Scolastico, M.Bolognesi, M.Milani. Recognition of Smac-Mimetic Compounds By the Bir Domain of CIAP1 Protein Sci. V. 19 2418 2010.
ISSN: ISSN 0961-8368
PubMed: 20954235
DOI: 10.1002/PRO.523
Page generated: Sat Sep 26 11:50:41 2020
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