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Zinc in PDB 3f7g: Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic

Protein crystallography data

The structure of Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic, PDB code: 3f7g was solved by M.C.Franklin, W.J.Fairbrother, F.Cohen, 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 P 32
Cell size a, b, c (Å), α, β, γ (°) 84.016, 84.016, 94.476, 90.00, 90.00, 120.00
R / Rfree (%) 16.7 / 20.9

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic (pdb code 3f7g). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 5 binding sites of Zinc where determined in the Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic, PDB code: 3f7g:
Jump to Zinc binding site number: 1; 2; 3; 4; 5;

Zinc binding site 1 out of 5 in 3f7g

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Zinc binding site 1 out of 5 in the Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1001

b:43.1
occ:1.00
NE2 A:HIS144 2.3 37.8 1.0
SG A:CYS151 2.3 36.3 1.0
SG A:CYS127 2.3 33.1 1.0
SG A:CYS124 2.4 36.3 1.0
CE1 A:HIS144 3.0 36.5 1.0
CB A:CYS124 3.0 36.1 1.0
CB A:CYS151 3.2 38.3 1.0
CB A:CYS127 3.3 34.9 1.0
CD2 A:HIS144 3.4 38.0 1.0
N A:CYS127 3.6 35.0 1.0
CA A:CYS127 4.0 35.7 1.0
ND1 A:HIS144 4.2 39.4 1.0
CG A:HIS144 4.4 38.0 1.0
CA A:CYS124 4.5 37.8 1.0
CA A:CYS151 4.6 39.5 1.0
CB A:PHE126 4.6 37.5 1.0
C A:PHE126 4.8 33.6 1.0
C A:CYS127 4.8 35.6 1.0
CB A:PHE148 4.8 32.4 1.0
N A:TYR128 4.9 37.1 1.0
N A:PHE126 5.0 35.3 1.0

Zinc binding site 2 out of 5 in 3f7g

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Zinc binding site 2 out of 5 in the Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn1001

b:25.0
occ:1.00
NE2 B:HIS144 2.1 36.6 1.0
SG B:CYS151 2.3 36.1 1.0
SG B:CYS124 2.3 36.2 1.0
SG B:CYS127 2.3 37.2 1.0
CE1 B:HIS144 2.9 36.9 1.0
CB B:CYS124 3.1 34.9 1.0
CD2 B:HIS144 3.2 36.5 1.0
CB B:CYS151 3.2 35.5 1.0
CB B:CYS127 3.4 34.0 1.0
N B:CYS127 3.6 33.9 1.0
CA B:CYS127 4.1 34.8 1.0
ND1 B:HIS144 4.1 36.4 1.0
CG B:HIS144 4.3 36.3 1.0
CB B:PHE126 4.6 35.9 1.0
CA B:CYS151 4.6 35.5 1.0
CA B:CYS124 4.6 36.8 1.0
C B:PHE126 4.7 33.8 1.0
CB B:PHE148 4.8 36.9 1.0
C B:CYS127 4.9 34.6 1.0
N B:TYR128 4.9 33.3 1.0
N B:PHE126 4.9 34.4 1.0
CA B:PHE126 4.9 34.9 1.0

Zinc binding site 3 out of 5 in 3f7g

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Zinc binding site 3 out of 5 in the Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn1001

b:27.4
occ:1.00
NE2 C:HIS144 2.1 36.6 1.0
SG C:CYS151 2.3 37.4 1.0
SG C:CYS124 2.3 38.0 1.0
SG C:CYS127 2.3 36.9 1.0
CE1 C:HIS144 2.9 36.4 1.0
CB C:CYS124 3.2 37.8 1.0
CB C:CYS151 3.2 36.6 1.0
CD2 C:HIS144 3.2 38.1 1.0
CB C:CYS127 3.3 35.6 1.0
N C:CYS127 3.6 33.9 1.0
CA C:CYS127 4.0 33.2 1.0
ND1 C:HIS144 4.1 36.5 1.0
CG C:HIS144 4.3 39.1 1.0
CA C:CYS151 4.5 36.8 1.0
CA C:CYS124 4.7 37.5 1.0
CB C:PHE126 4.7 37.5 1.0
CB C:PHE148 4.7 36.2 1.0
C C:PHE126 4.8 33.2 1.0
C C:CYS127 4.8 33.1 1.0
N C:TYR128 4.9 37.1 1.0
N C:PHE126 5.0 38.1 1.0

Zinc binding site 4 out of 5 in 3f7g

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Zinc binding site 4 out of 5 in the Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn1001

b:32.1
occ:1.00
NE2 D:HIS144 2.1 36.8 1.0
SG D:CYS127 2.3 33.7 1.0
SG D:CYS151 2.4 36.1 1.0
SG D:CYS124 2.5 39.3 1.0
CE1 D:HIS144 2.8 37.3 1.0
CB D:CYS124 3.1 32.6 1.0
CB D:CYS151 3.1 31.6 1.0
CD2 D:HIS144 3.2 36.3 1.0
CB D:CYS127 3.3 34.5 1.0
N D:CYS127 3.6 32.1 1.0
ND1 D:HIS144 4.0 34.4 1.0
CA D:CYS127 4.0 33.2 1.0
CG D:HIS144 4.3 37.4 1.0
CB D:PHE126 4.5 35.6 1.0
CA D:CYS151 4.5 33.0 1.0
CA D:CYS124 4.6 36.8 1.0
C D:PHE126 4.7 32.1 1.0
C D:CYS127 4.8 34.3 1.0
CB D:PHE148 4.9 35.4 1.0
CA D:PHE126 4.9 35.1 1.0
N D:PHE126 4.9 39.2 1.0
N D:TYR128 5.0 37.0 1.0
CB D:LEU154 5.0 33.3 1.0

Zinc binding site 5 out of 5 in 3f7g

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Zinc binding site 5 out of 5 in the Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 5 of Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Zn1001

b:28.9
occ:1.00
NE2 E:HIS144 2.1 38.1 1.0
SG E:CYS127 2.3 35.5 1.0
SG E:CYS151 2.3 36.0 1.0
SG E:CYS124 2.4 37.0 1.0
CE1 E:HIS144 2.8 40.6 1.0
CB E:CYS124 3.1 34.2 1.0
CB E:CYS151 3.2 33.9 1.0
CD2 E:HIS144 3.3 40.2 1.0
CB E:CYS127 3.3 34.2 1.0
N E:CYS127 3.7 34.8 1.0
ND1 E:HIS144 4.0 41.3 1.0
CA E:CYS127 4.1 35.3 1.0
CG E:HIS144 4.3 39.2 1.0
CA E:CYS151 4.5 35.1 1.0
CA E:CYS124 4.6 35.1 1.0
CB E:PHE126 4.7 32.7 1.0
C E:PHE126 4.8 33.6 1.0
CB E:PHE148 4.8 36.6 1.0
C E:CYS127 4.9 35.5 1.0
N E:PHE126 5.0 35.8 1.0

Reference:

F.Cohen, B.Alicke, L.O.Elliott, J.A.Flygare, T.Goncharov, S.F.Keteltas, M.C.Franklin, S.Frankovitz, J.P.Stephan, V.Tsui, D.Vucic, H.Wong, W.J.Fairbrother. Orally Bioavailable Antagonists of Inhibitor of Apoptosis Proteins Based on An Azabicyclooctane Scaffold J.Med.Chem. V. 52 1723 2009.
ISSN: ISSN 0022-2623
PubMed: 19228017
DOI: 10.1021/JM801450C
Page generated: Wed Dec 16 04:17:50 2020

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