Zinc in PDB 4kjv: Crystal Structure of Xiap-BIR2 with A Bound Spirocyclic Benzoxazepinone Inhibitor.

The structure of Crystal Structure of Xiap-BIR2 with A Bound Spirocyclic Benzoxazepinone Inhibitor., PDB code: 4kjv was solved by C.M.Lukacs, C.A.Janson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.13 / 1.70
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	74.196, 74.196, 108.564, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 23.8

The binding sites of Zinc atom in the Crystal Structure of Xiap-BIR2 with A Bound Spirocyclic Benzoxazepinone Inhibitor. (pdb code 4kjv). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Xiap-BIR2 with A Bound Spirocyclic Benzoxazepinone Inhibitor., PDB code: 4kjv:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Xiap-BIR2 with A Bound Spirocyclic Benzoxazepinone Inhibitor.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Xiap-BIR2 with A Bound Spirocyclic Benzoxazepinone Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn501 b:24.3 occ:1.00 NE2 A:HIS220 2.1 19.8 1.0 SG A:CYS227 2.3 21.7 1.0 SG A:CYS200 2.3 20.9 1.0 SG A:CYS203 2.4 22.2 1.0 CE1 A:HIS220 2.9 20.6 1.0 CB A:CYS200 3.0 20.8 1.0 CB A:CYS227 3.2 22.6 1.0 CB A:CYS203 3.2 20.8 1.0 CD2 A:HIS220 3.3 22.0 1.0 N A:CYS203 3.6 20.8 1.0 CA A:CYS203 4.0 21.3 1.0 ND1 A:HIS220 4.1 20.1 1.0 CG A:HIS220 4.3 21.2 1.0 CA A:CYS227 4.5 21.8 1.0 CA A:CYS200 4.5 20.5 1.0 CB A:ALA202 4.5 21.2 1.0 CG2 A:VAL230 4.6 23.9 1.0 CB A:PHE224 4.7 24.1 1.0 C A:ALA202 4.7 21.5 1.0 CB A:PHE229 4.8 25.0 1.0 C A:CYS203 4.8 24.9 1.0 N A:GLY204 4.8 23.5 1.0 N A:ALA202 5.0 21.1 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Xiap-BIR2 with A Bound Spirocyclic Benzoxazepinone Inhibitor.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Xiap-BIR2 with A Bound Spirocyclic Benzoxazepinone Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn301 b:25.6 occ:1.00 NE2 C:HIS220 2.2 23.6 1.0 SG C:CYS227 2.3 23.8 1.0 SG C:CYS203 2.3 23.1 1.0 SG C:CYS200 2.4 23.8 1.0 CE1 C:HIS220 2.9 23.9 1.0 CB C:CYS200 3.0 22.3 1.0 CB C:CYS227 3.2 22.0 1.0 CB C:CYS203 3.2 23.2 1.0 CD2 C:HIS220 3.4 23.8 1.0 N C:CYS203 3.6 23.0 1.0 CA C:CYS203 4.0 21.6 1.0 ND1 C:HIS220 4.1 24.8 1.0 CG C:HIS220 4.4 23.3 1.0 CA C:CYS200 4.4 21.5 1.0 CB C:ALA202 4.5 26.1 1.0 CG2 C:VAL230 4.6 30.4 1.0 CA C:CYS227 4.6 23.4 1.0 C C:ALA202 4.6 23.0 1.0 CB C:PHE224 4.8 24.7 1.0 CB C:PHE229 4.8 25.4 1.0 C C:CYS203 4.8 21.6 1.0 N C:GLY204 4.9 21.1 1.0 CA C:ALA202 4.9 24.2 1.0 N C:ALA202 5.0 24.2 1.0 C C:CYS200 5.0 23.2 1.0

R.F.Kester, A.F.Donnell, Y.Lou, S.W.Remiszewski, L.J.Lombardo, S.Chen, N.T.Le, J.Lo, J.A.Moliterni, X.Han, J.H.Hogg, W.Liang, C.Michoud, K.C.Rupert, S.Mischke, K.Le, M.Weisel, C.A.Janson, C.M.Lukacs, A.J.Fretland, K.Hong, A.Polonskaia, L.Gao, S.Li, D.S.Solis, D.Aguilar, C.Tardell, M.Dvorozniak, S.Tannu, E.C.Lee, A.D.Schutt, B.Goggin. Optimization of Benzodiazepinones As Selective Inhibitors of the X-Linked Inhibitor of Apoptosis Protein (Xiap) Second Baculovirus Iap Repeat (BIR2) Domain. J.Med.Chem. V. 56 7788 2013.
ISSN: ISSN 0022-2623
PubMed: 24093940
DOI: 10.1021/JM400732V