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Zinc in PDB 4eb9: CIAP1-BIR3 in Complex with A Divalent Smac Mimetic

Protein crystallography data

The structure of CIAP1-BIR3 in Complex with A Divalent Smac Mimetic, PDB code: 4eb9 was solved by F.Cossu, E.Mastrangelo, M.Bolognesi, M.Milani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.20 / 2.60
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 79.110, 81.310, 96.880, 90.00, 95.67, 90.00
R / Rfree (%) 25.7 / 32.2

Zinc Binding Sites:

The binding sites of Zinc atom in the CIAP1-BIR3 in Complex with A Divalent Smac Mimetic (pdb code 4eb9). 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 in Complex with A Divalent Smac Mimetic, PDB code: 4eb9:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 4eb9

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Zinc binding site 1 out of 4 in the CIAP1-BIR3 in Complex with A Divalent Smac Mimetic


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of CIAP1-BIR3 in Complex with A Divalent Smac Mimetic within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn401

b:28.0
occ:1.00
NE2 A:HIS320 2.0 14.0 1.0
SG A:CYS300 2.3 28.6 1.0
SG A:CYS303 2.3 31.7 1.0
SG A:CYS327 2.4 30.7 1.0
CE1 A:HIS320 2.7 17.1 1.0
CB A:CYS300 3.2 24.4 1.0
CB A:CYS327 3.3 27.4 1.0
CD2 A:HIS320 3.3 17.3 1.0
CB A:CYS303 3.4 30.7 1.0
N A:CYS303 3.6 30.0 1.0
ND1 A:HIS320 3.9 19.2 1.0
CA A:CYS303 4.1 31.1 1.0
CG A:HIS320 4.2 15.0 1.0
CB A:CYS302 4.3 29.9 1.0
CA A:CYS300 4.6 23.3 1.0
C A:CYS302 4.7 30.4 1.0
CA A:CYS327 4.7 28.5 1.0
CA A:CYS302 4.8 29.8 1.0
N A:CYS302 4.8 28.4 1.0

Zinc binding site 2 out of 4 in 4eb9

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Zinc binding site 2 out of 4 in the CIAP1-BIR3 in Complex with A Divalent Smac Mimetic


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of CIAP1-BIR3 in Complex with A Divalent Smac Mimetic within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn401

b:23.1
occ:1.00
SG B:CYS300 1.9 29.1 1.0
NE2 B:HIS320 2.0 15.1 1.0
SG B:CYS327 2.2 21.9 1.0
SG B:CYS303 2.4 23.6 1.0
CB B:CYS300 2.6 21.5 1.0
CE1 B:HIS320 2.8 17.7 1.0
CB B:CYS327 3.1 22.3 1.0
CB B:CYS303 3.2 26.9 1.0
CD2 B:HIS320 3.2 17.4 1.0
N B:CYS303 3.7 27.1 1.0
CA B:CYS303 4.0 27.5 1.0
ND1 B:HIS320 4.0 19.0 1.0
CA B:CYS300 4.1 21.6 1.0
CG B:HIS320 4.2 14.7 1.0
CA B:CYS327 4.5 24.1 1.0
CB B:CYS302 4.6 29.6 1.0
C B:CYS300 4.7 22.6 1.0
C B:CYS302 4.7 28.5 1.0
C B:CYS303 4.9 27.2 1.0
CB B:PHE324 4.9 18.4 1.0
O B:CYS300 4.9 23.1 1.0
N B:CYS302 5.0 27.6 1.0
CA B:CYS302 5.0 29.1 1.0

Zinc binding site 3 out of 4 in 4eb9

Go back to Zinc Binding Sites List in 4eb9
Zinc binding site 3 out of 4 in the CIAP1-BIR3 in Complex with A Divalent Smac Mimetic


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of CIAP1-BIR3 in Complex with A Divalent Smac Mimetic within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn401

b:30.9
occ:1.00
NE2 C:HIS320 2.1 21.1 1.0
SG C:CYS327 2.2 25.0 1.0
SG C:CYS300 2.2 36.9 1.0
SG C:CYS303 2.3 31.4 1.0
CE1 C:HIS320 2.8 25.0 1.0
CB C:CYS300 3.1 32.0 1.0
CB C:CYS327 3.2 26.6 1.0
CD2 C:HIS320 3.3 27.1 1.0
CB C:CYS303 3.4 35.0 1.0
N C:CYS303 3.5 36.8 1.0
ND1 C:HIS320 4.0 24.6 1.0
CA C:CYS303 4.1 36.8 1.0
CB C:CYS302 4.3 39.2 1.0
CG C:HIS320 4.3 22.9 1.0
CA C:CYS300 4.5 32.5 1.0
CA C:CYS327 4.6 28.4 1.0
C C:CYS302 4.6 40.0 1.0
N C:CYS302 4.7 38.8 1.0
CA C:CYS302 4.8 40.0 1.0
N C:ASP304 4.9 37.2 1.0
C C:CYS303 4.9 37.9 1.0
C C:CYS300 4.9 34.9 1.0

Zinc binding site 4 out of 4 in 4eb9

Go back to Zinc Binding Sites List in 4eb9
Zinc binding site 4 out of 4 in the CIAP1-BIR3 in Complex with A Divalent Smac Mimetic


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of CIAP1-BIR3 in Complex with A Divalent Smac Mimetic within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn401

b:30.2
occ:1.00
NE2 D:HIS320 2.0 24.0 1.0
SG D:CYS303 2.2 40.8 1.0
SG D:CYS327 2.3 29.5 1.0
SG D:CYS300 2.4 39.0 1.0
CE1 D:HIS320 2.7 25.0 1.0
CB D:CYS300 3.0 33.1 1.0
CB D:CYS327 3.2 29.5 1.0
CD2 D:HIS320 3.3 20.5 1.0
CB D:CYS303 3.3 41.7 1.0
N D:CYS303 3.7 43.4 1.0
ND1 D:HIS320 3.9 19.4 1.0
CA D:CYS303 4.1 43.6 1.0
CG D:HIS320 4.2 19.6 1.0
CA D:CYS300 4.5 34.1 1.0
CB D:CYS302 4.5 44.5 1.0
CA D:CYS327 4.7 30.7 1.0
C D:CYS302 4.7 44.9 1.0
N D:CYS302 4.9 42.3 1.0
CB D:PHE324 4.9 28.0 1.0
C D:CYS303 4.9 43.9 1.0
CA D:CYS302 5.0 44.5 1.0
C D:CYS300 5.0 35.6 1.0

Reference:

F.Cossu, M.Milani, P.Vachette, F.Malvezzi, S.Grassi, D.Lecis, D.Delia, C.Drago, P.Seneci, M.Bolognesi, E.Mastrangelo. Structural Insight Into Inhibitor of Apoptosis Proteins Recognition By A Potent Divalent Smac-Mimetic. Plos One V. 7 49527 2012.
ISSN: ESSN 1932-6203
PubMed: 23166698
DOI: 10.1371/JOURNAL.PONE.0049527
Page generated: Wed Dec 16 05:15:51 2020

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