Zinc in PDB 4wvs: Crystal Structure of Xiap-BIR2 Domain Complexed with (S)-3-(4- Methoxyphenyl)-2-((S)-2-((S)-1-((S)-2-((S)-2-(Methylamino) Propanamido)Pent-4-Ynoyl)Pyrrolidine-2-Carboxamido)-3- Phenylpropanamido)Propanoic Acid

The structure of Crystal Structure of Xiap-BIR2 Domain Complexed with (S)-3-(4- Methoxyphenyl)-2-((S)-2-((S)-1-((S)-2-((S)-2-(Methylamino) Propanamido)Pent-4-Ynoyl)Pyrrolidine-2-Carboxamido)-3- Phenylpropanamido)Propanoic Acid, PDB code: 4wvs was solved by M.E.Pokross, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.10 / 2.09
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	28.187, 39.269, 32.947, 90.00, 94.53, 90.00
R / Rfree (%)	16.4 / 23.2

The binding sites of Zinc atom in the Crystal Structure of Xiap-BIR2 Domain Complexed with (S)-3-(4- Methoxyphenyl)-2-((S)-2-((S)-1-((S)-2-((S)-2-(Methylamino) Propanamido)Pent-4-Ynoyl)Pyrrolidine-2-Carboxamido)-3- Phenylpropanamido)Propanoic Acid (pdb code 4wvs). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Crystal Structure of Xiap-BIR2 Domain Complexed with (S)-3-(4- Methoxyphenyl)-2-((S)-2-((S)-1-((S)-2-((S)-2-(Methylamino) Propanamido)Pent-4-Ynoyl)Pyrrolidine-2-Carboxamido)-3- Phenylpropanamido)Propanoic Acid, PDB code: 4wvs:

Zinc binding site 1 out of 1 in the Crystal Structure of Xiap-BIR2 Domain Complexed with (S)-3-(4- Methoxyphenyl)-2-((S)-2-((S)-1-((S)-2-((S)-2-(Methylamino) Propanamido)Pent-4-Ynoyl)Pyrrolidine-2-Carboxamido)-3- Phenylpropanamido)Propanoic Acid


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 Domain Complexed with (S)-3-(4- Methoxyphenyl)-2-((S)-2-((S)-1-((S)-2-((S)-2-(Methylamino) Propanamido)Pent-4-Ynoyl)Pyrrolidine-2-Carboxamido)-3- Phenylpropanamido)Propanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn501 b:16.4 occ:1.00 NE2 A:HIS220 2.1 15.3 1.0 SG A:CYS227 2.3 14.6 1.0 SG A:CYS200 2.3 14.2 1.0 SG A:CYS203 2.3 17.4 1.0 CE1 A:HIS220 2.9 15.1 1.0 CB A:CYS200 3.1 11.2 1.0 CB A:CYS227 3.1 12.7 1.0 CD2 A:HIS220 3.2 14.1 1.0 CB A:CYS203 3.3 13.7 1.0 N A:CYS203 3.6 13.6 1.0 CA A:CYS203 4.0 13.8 1.0 ND1 A:HIS220 4.1 15.4 1.0 CG A:HIS220 4.3 13.4 1.0 CA A:CYS227 4.4 13.1 1.0 CB A:ALA202 4.4 13.2 1.0 CA A:CYS200 4.5 11.5 1.0 C A:ALA202 4.7 17.5 1.0 C A:CYS203 4.8 17.8 1.0 CG2 A:VAL230 4.9 16.0 1.0 CB A:PHE224 4.9 14.6 1.0 CB A:PHE229 4.9 16.9 1.0 CA A:ALA202 4.9 13.4 1.0 N A:GLY204 5.0 13.3 1.0 N A:ALA202 5.0 13.8 1.0

B.A.Seigal, W.H.Connors, A.Fraley, R.M.Borzilleri, P.H.Carter, S.L.Emanuel, J.Fargnoli, K.Kim, M.Lei, J.G.Naglich, M.E.Pokross, S.L.Posy, H.Shen, N.Surti, R.Talbott, Y.Zhang, N.K.Terrett. The Discovery of Macrocyclic Xiap Antagonists From A Dna-Programmed Chemistry Library, and Their Optimization to Give Lead Compounds with in Vivo Antitumor Activity. J.Med.Chem. V. 58 2855 2015.
ISSN: ISSN 0022-2623
PubMed: 25695766
DOI: 10.1021/JM501892G