Arsenic in PDB 4bks: Von Hippel Lindau Protein:Elonginb:Elonginc Complex, in Complex with (2S,4R)-1-Ethanoyl-N-[[4-(1,3-Oxazol-5-Yl)Phenyl]Methyl]-4-Oxidanyl- Pyrrolidine-2-Carboxamide

The structure of Von Hippel Lindau Protein:Elonginb:Elonginc Complex, in Complex with (2S,4R)-1-Ethanoyl-N-[[4-(1,3-Oxazol-5-Yl)Phenyl]Methyl]-4-Oxidanyl- Pyrrolidine-2-Carboxamide, PDB code: 4bks was solved by I.Van Molle, D.M.Dias, M.Baud, C.Galdeano, C.F.G.C.Geraldes, A.Ciulli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.47 / 2.20
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	93.590, 93.590, 363.740, 90.00, 90.00, 90.00
R / Rfree (%)	18.76 / 22.48

The binding sites of Arsenic atom in the Von Hippel Lindau Protein:Elonginb:Elonginc Complex, in Complex with (2S,4R)-1-Ethanoyl-N-[[4-(1,3-Oxazol-5-Yl)Phenyl]Methyl]-4-Oxidanyl- Pyrrolidine-2-Carboxamide (pdb code 4bks). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 6 binding sites of Arsenic where determined in the Von Hippel Lindau Protein:Elonginb:Elonginc Complex, in Complex with (2S,4R)-1-Ethanoyl-N-[[4-(1,3-Oxazol-5-Yl)Phenyl]Methyl]-4-Oxidanyl- Pyrrolidine-2-Carboxamide, PDB code: 4bks:
Jump to Arsenic binding site number: 1; 2; 3; 4; 5; 6;

Arsenic binding site 1 out of 6 in the Von Hippel Lindau Protein:Elonginb:Elonginc Complex, in Complex with (2S,4R)-1-Ethanoyl-N-[[4-(1,3-Oxazol-5-Yl)Phenyl]Methyl]-4-Oxidanyl- Pyrrolidine-2-Carboxamide


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Von Hippel Lindau Protein:Elonginb:Elonginc Complex, in Complex with (2S,4R)-1-Ethanoyl-N-[[4-(1,3-Oxazol-5-Yl)Phenyl]Methyl]-4-Oxidanyl- Pyrrolidine-2-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:As89 b:63.6 occ:0.34 AS A:CAS89 0.0 63.6 0.3 CE2 A:CAS89 2.0 66.0 0.3 CE1 A:CAS89 2.0 64.9 0.3 SG A:CAS89 2.2 64.9 1.0 CB A:CAS89 3.2 59.7 1.0 C A:CAS89 3.6 50.3 1.0 CG A:GLU91 3.7 68.9 1.0 O A:CAS89 3.8 47.6 1.0 CA A:CAS89 3.9 52.9 1.0 N A:GLU91 4.0 44.8 1.0 N A:ILE90 4.0 45.6 1.0 OE2 A:GLU91 4.0 0.9 1.0 CA A:HIS10 4.0 39.7 1.0 CD2 A:HIS10 4.1 50.1 1.0 C A:ILE90 4.2 48.9 1.0 CD A:GLU91 4.3 0.3 1.0 CG A:HIS10 4.3 48.1 1.0 CA A:GLU91 4.4 45.9 1.0 CA A:ILE90 4.5 43.3 1.0 CB A:HIS10 4.5 42.2 1.0 CB A:GLU91 4.6 48.4 1.0 NE2 A:HIS10 4.6 53.4 1.0 O A:ILE90 4.6 50.9 1.0 N A:HIS10 4.8 39.2 1.0 C A:HIS10 4.8 43.6 1.0 ND1 A:HIS10 4.9 53.2 1.0

Arsenic binding site 2 out of 6 in the Von Hippel Lindau Protein:Elonginb:Elonginc Complex, in Complex with (2S,4R)-1-Ethanoyl-N-[[4-(1,3-Oxazol-5-Yl)Phenyl]Methyl]-4-Oxidanyl- Pyrrolidine-2-Carboxamide


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Von Hippel Lindau Protein:Elonginb:Elonginc Complex, in Complex with (2S,4R)-1-Ethanoyl-N-[[4-(1,3-Oxazol-5-Yl)Phenyl]Methyl]-4-Oxidanyl- Pyrrolidine-2-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ C:As77 b:72.6 occ:0.52 AS C:CAS77 0.0 72.6 0.5 CE2 C:CAS77 2.0 70.3 0.5 CE1 C:CAS77 2.0 75.8 0.5 SG C:CAS77 2.2 66.6 1.0 CB C:CAS77 3.3 60.1 1.0 CA C:CAS77 3.8 53.8 1.0 CA C:GLY106 4.1 59.8 1.0 O C:THR105 4.1 60.8 1.0 C C:THR105 4.3 63.4 1.0 N C:GLY106 4.3 60.5 1.0 CZ C:PHE148 4.4 82.9 1.0 NH1 C:ARG79 4.4 0.9 1.0 SD K:MET45 4.5 84.9 1.0 C C:CAS77 4.6 55.0 1.0 N C:ASN78 4.7 51.2 1.0 CE2 C:PHE148 4.7 83.2 1.0 O C:GLY104 4.8 70.4 1.0 CZ K:PHE109 4.9 62.6 1.0 O C:PHE76 5.0 53.9 1.0

Arsenic binding site 3 out of 6 in the Von Hippel Lindau Protein:Elonginb:Elonginc Complex, in Complex with (2S,4R)-1-Ethanoyl-N-[[4-(1,3-Oxazol-5-Yl)Phenyl]Methyl]-4-Oxidanyl- Pyrrolidine-2-Carboxamide


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 3 of Von Hippel Lindau Protein:Elonginb:Elonginc Complex, in Complex with (2S,4R)-1-Ethanoyl-N-[[4-(1,3-Oxazol-5-Yl)Phenyl]Methyl]-4-Oxidanyl- Pyrrolidine-2-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ F:As77 b:78.0 occ:0.50 AS F:CAS77 0.0 78.0 0.5 CE1 F:CAS77 2.0 77.1 0.5 CE2 F:CAS77 2.0 81.2 0.5 SG F:CAS77 2.2 73.9 1.0 CB F:CAS77 3.2 67.6 1.0 CE H:MET45 3.6 87.1 1.0 CA F:CAS77 3.7 61.4 1.0 CA F:GLY106 4.0 71.6 1.0 N F:GLY106 4.2 72.3 1.0 O F:THR105 4.3 69.4 1.0 C F:THR105 4.4 74.4 1.0 CZ F:PHE148 4.4 82.8 1.0 C F:CAS77 4.5 59.8 1.0 N F:ASN78 4.6 56.2 1.0 SD H:MET45 4.7 89.7 1.0 CG H:MET45 4.7 87.8 1.0 NH2 F:ARG79 4.8 0.4 1.0 CE2 F:PHE148 4.9 82.6 1.0 O F:PHE76 4.9 64.7 1.0 NE F:ARG79 4.9 0.0 1.0 N F:CAS77 4.9 60.4 1.0

Arsenic binding site 4 out of 6 in the Von Hippel Lindau Protein:Elonginb:Elonginc Complex, in Complex with (2S,4R)-1-Ethanoyl-N-[[4-(1,3-Oxazol-5-Yl)Phenyl]Methyl]-4-Oxidanyl- Pyrrolidine-2-Carboxamide


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 4 of Von Hippel Lindau Protein:Elonginb:Elonginc Complex, in Complex with (2S,4R)-1-Ethanoyl-N-[[4-(1,3-Oxazol-5-Yl)Phenyl]Methyl]-4-Oxidanyl- Pyrrolidine-2-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ I:As77 b:59.1 occ:0.62 AS I:CAS77 0.0 59.1 0.6 CE2 I:CAS77 2.0 60.8 0.6 CE1 I:CAS77 2.0 58.5 0.6 SG I:CAS77 2.2 55.7 1.0 CB I:CAS77 3.2 48.5 1.0 CA I:CAS77 3.7 42.5 1.0 CA I:GLY106 3.8 43.1 1.0 N I:GLY106 4.0 43.0 1.0 O I:THR105 4.3 45.1 1.0 C I:THR105 4.3 47.3 1.0 C I:CAS77 4.4 43.3 1.0 N I:ASN78 4.6 40.2 1.0 CE2 I:PHE148 4.7 58.6 1.0 NH2 I:ARG79 4.9 93.8 1.0 N I:CAS77 4.9 41.8 1.0 O I:PHE76 5.0 43.2 1.0

Arsenic binding site 5 out of 6 in the Von Hippel Lindau Protein:Elonginb:Elonginc Complex, in Complex with (2S,4R)-1-Ethanoyl-N-[[4-(1,3-Oxazol-5-Yl)Phenyl]Methyl]-4-Oxidanyl- Pyrrolidine-2-Carboxamide


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 5 of Von Hippel Lindau Protein:Elonginb:Elonginc Complex, in Complex with (2S,4R)-1-Ethanoyl-N-[[4-(1,3-Oxazol-5-Yl)Phenyl]Methyl]-4-Oxidanyl- Pyrrolidine-2-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ J:As89 b:59.6 occ:0.37 AS J:CAS89 0.0 59.6 0.4 CE2 J:CAS89 2.0 61.3 0.4 CE1 J:CAS89 2.0 60.8 0.4 SG J:CAS89 2.2 57.6 1.0 CB J:CAS89 3.2 51.5 1.0 CA J:CAS89 3.7 45.9 1.0 N J:ILE90 4.1 39.6 1.0 C J:CAS89 4.3 45.8 1.0 O J:ILE90 4.4 39.0 1.0 C J:ILE90 4.8 40.6 1.0

Arsenic binding site 6 out of 6 in the Von Hippel Lindau Protein:Elonginb:Elonginc Complex, in Complex with (2S,4R)-1-Ethanoyl-N-[[4-(1,3-Oxazol-5-Yl)Phenyl]Methyl]-4-Oxidanyl- Pyrrolidine-2-Carboxamide


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 6 of Von Hippel Lindau Protein:Elonginb:Elonginc Complex, in Complex with (2S,4R)-1-Ethanoyl-N-[[4-(1,3-Oxazol-5-Yl)Phenyl]Methyl]-4-Oxidanyl- Pyrrolidine-2-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ L:As77 b:52.6 occ:0.65 AS L:CAS77 0.0 52.6 0.7 CE2 L:CAS77 2.0 52.7 0.7 CE1 L:CAS77 2.0 54.0 0.7 SG L:CAS77 2.2 49.3 1.0 CB L:CAS77 3.1 41.9 1.0 CA L:CAS77 3.5 36.2 1.0 CA L:GLY106 3.7 37.5 1.0 O L:THR105 4.0 38.9 1.0 N L:GLY106 4.0 37.5 1.0 C L:THR105 4.1 41.4 1.0 C L:CAS77 4.1 37.5 1.0 N L:ASN78 4.3 33.5 1.0 N L:CAS77 4.7 35.1 1.0 CE2 L:PHE148 4.8 48.3 1.0 O L:PHE76 4.9 36.2 1.0 NH2 L:ARG79 4.9 53.4 1.0 O L:CAS77 5.0 35.5 1.0

D.M.Dias, I.Van Molle, M.G.J.Baud, C.Galdeano, C.F.G.C.Geraldes, A.Ciulli. Is uc(Nmr) Fragment Screening Fine-Tuned to Assess Druggability of Protein-Protein Interactions? Acs Med.Chem.Lett. V. 5 23 2014.
ISSN: ISSN 1948-5875
PubMed: 24436777
DOI: 10.1021/ML400296C