Arsenic in PDB 5lli: Pvhl:Elob:Eloc in Complex with VH298

The structure of Pvhl:Elob:Eloc in Complex with VH298, PDB code: 5lli was solved by M.S.Gadd, P.Soares, C.Galdeano, A.Ciulli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.55 / 2.40
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	94.643, 94.643, 368.582, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 25.2

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Arsenic atom in the Pvhl:Elob:Eloc in Complex with VH298 (pdb code 5lli). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 12 binding sites of Arsenic where determined in the Pvhl:Elob:Eloc in Complex with VH298, PDB code: 5lli:
Jump to Arsenic binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Arsenic binding site 1 out of 12 in the Pvhl:Elob:Eloc in Complex with VH298


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Pvhl:Elob:Eloc in Complex with VH298 within 5.0Å range: probe atom residue distance (Å) B Occ A:As60 b:57.1 occ:1.00 AS A:CAS60 0.0 57.1 1.0 CE1 A:CAS60 2.0 60.9 1.0 CE2 A:CAS60 2.0 61.7 1.0 SG A:CAS60 2.3 45.0 1.0 CB A:CAS60 3.2 36.5 1.0 CA A:CAS60 3.5 35.4 1.0 CD2 A:LEU51 3.7 37.7 1.0 N A:CAS60 4.2 33.9 1.0 O A:GLU59 4.7 35.4 1.0 C A:GLU59 4.7 35.2 1.0 CB A:LYS55 4.7 35.0 1.0 CG A:LYS55 4.7 39.1 1.0 NE2 A:GLN49 4.8 42.6 1.0 C A:CAS60 4.8 36.2 1.0

Arsenic binding site 2 out of 12 in the Pvhl:Elob:Eloc in Complex with VH298


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Pvhl:Elob:Eloc in Complex with VH298 within 5.0Å range: probe atom residue distance (Å) B Occ A:As89 b:72.3 occ:1.00 AS A:CAS89 0.0 72.3 1.0 CE1 A:CAS89 2.0 74.9 1.0 CE2 A:CAS89 2.0 69.9 1.0 SG A:CAS89 2.2 61.8 1.0 CB A:CAS89 2.9 55.2 1.0 CA A:CAS89 3.5 50.4 1.0 C A:CAS89 4.1 46.2 1.0 N A:ILE90 4.1 44.7 1.0 OE2 A:GLU91 4.7 71.2 1.0 N A:CAS89 4.8 48.9 1.0 O A:HOH288 4.9 62.7 1.0 O A:ILE90 4.9 46.7 1.0 O A:LEU88 4.9 53.9 1.0 C A:ILE90 4.9 46.3 1.0

Arsenic binding site 3 out of 12 in the Pvhl:Elob:Eloc in Complex with VH298


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 3 of Pvhl:Elob:Eloc in Complex with VH298 within 5.0Å range: probe atom residue distance (Å) B Occ C:As77 b:64.3 occ:1.00 AS C:CAS77 0.0 64.3 1.0 CE1 C:CAS77 2.0 63.9 1.0 CE2 C:CAS77 2.0 64.3 1.0 SG C:CAS77 2.2 47.9 1.0 CB C:CAS77 3.1 39.3 1.0 CA C:CAS77 3.6 33.5 1.0 CA C:GLY106 4.2 38.6 1.0 O C:THR105 4.4 35.8 1.0 C C:CAS77 4.4 31.4 1.0 CE K:MET45 4.5 96.3 1.0 N C:GLY106 4.5 38.0 1.0 CZ C:PHE148 4.6 57.4 1.0 C C:THR105 4.6 38.0 1.0 N C:ASN78 4.6 30.9 1.0 CZ K:PHE109 4.8 45.0 1.0 N C:CAS77 4.8 31.7 1.0 O C:HOH421 4.8 50.8 1.0 CE2 C:PHE148 4.8 56.9 1.0 O C:PHE76 4.9 33.0 1.0 NH2 C:ARG79 4.9 67.8 1.0 SD K:MET45 5.0 94.5 1.0 CG2 C:ILE75 5.0 40.1 1.0

Arsenic binding site 4 out of 12 in the Pvhl:Elob:Eloc in Complex with VH298


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 4 of Pvhl:Elob:Eloc in Complex with VH298 within 5.0Å range: probe atom residue distance (Å) B Occ D:As60 b:58.8 occ:1.00 AS D:CAS60 0.0 58.8 1.0 CE1 D:CAS60 2.0 59.9 1.0 CE2 D:CAS60 2.0 64.2 1.0 SG D:CAS60 2.2 50.6 1.0 CB D:CAS60 3.2 43.4 1.0 CA D:CAS60 3.4 39.6 1.0 N D:CAS60 4.0 38.2 1.0 CD2 D:LEU51 4.3 50.4 1.0 O D:GLU59 4.4 38.1 1.0 C D:GLU59 4.5 38.3 1.0 NE2 D:GLN49 4.6 50.9 1.0 C D:CAS60 4.6 38.5 1.0 CG D:LYS55 4.7 53.4 1.0 CB D:LYS55 4.7 52.0 1.0 O D:CAS60 4.9 38.2 1.0 CD D:GLN49 5.0 48.9 1.0

Arsenic binding site 5 out of 12 in the Pvhl:Elob:Eloc in Complex with VH298


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 5 of Pvhl:Elob:Eloc in Complex with VH298 within 5.0Å range: probe atom residue distance (Å) B Occ D:As89 b:0.7 occ:1.00 AS D:CAS89 0.0 0.7 1.0 CE1 D:CAS89 2.0 0.0 1.0 CE2 D:CAS89 2.0 0.8 1.0 SG D:CAS89 2.2 0.6 1.0 CB D:CAS89 3.0 93.6 1.0 CA D:CAS89 3.6 83.5 1.0 C D:CAS89 4.2 77.4 1.0 N D:ILE90 4.3 74.3 1.0 N D:CAS89 4.9 79.8 1.0 O D:LEU88 4.9 82.0 1.0

Arsenic binding site 6 out of 12 in the Pvhl:Elob:Eloc in Complex with VH298


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 6 of Pvhl:Elob:Eloc in Complex with VH298 within 5.0Å range: probe atom residue distance (Å) B Occ F:As77 b:61.7 occ:1.00 AS F:CAS77 0.0 61.7 1.0 CE2 F:CAS77 2.0 59.8 1.0 CE1 F:CAS77 2.0 61.9 1.0 SG F:CAS77 2.2 48.5 1.0 CB F:CAS77 3.2 40.7 1.0 CA F:CAS77 3.6 35.8 1.0 CA F:GLY106 4.1 42.5 1.0 O F:THR105 4.2 34.8 1.0 C F:THR105 4.4 39.6 1.0 N F:GLY106 4.4 41.0 1.0 C F:CAS77 4.4 33.4 1.0 CE H:MET45 4.5 85.3 1.0 N F:ASN78 4.6 32.0 1.0 CZ F:PHE148 4.7 59.1 1.0 N F:CAS77 4.9 36.1 1.0 CE2 F:PHE148 4.9 58.0 1.0

Arsenic binding site 7 out of 12 in the Pvhl:Elob:Eloc in Complex with VH298


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 7 of Pvhl:Elob:Eloc in Complex with VH298 within 5.0Å range: probe atom residue distance (Å) B Occ G:As60 b:65.3 occ:1.00 AS G:CAS60 0.0 65.3 1.0 CE1 G:CAS60 2.0 63.6 1.0 CE2 G:CAS60 2.0 67.2 1.0 SG G:CAS60 2.2 54.8 1.0 CB G:CAS60 3.1 52.2 1.0 CA G:CAS60 3.4 50.9 1.0 CD2 G:LEU51 4.1 54.7 1.0 N G:CAS60 4.1 50.5 1.0 NE2 G:GLN49 4.5 53.6 1.0 C G:CAS60 4.7 49.6 1.0 C G:GLU59 4.7 51.8 1.0 CD G:GLN49 4.8 51.8 1.0 O G:GLU59 4.8 49.5 1.0 CG G:LYS55 4.8 55.8 1.0 CB G:LYS55 4.8 54.6 1.0 O G:CAS60 4.9 49.5 1.0 OE1 G:GLN49 4.9 49.8 1.0

Arsenic binding site 8 out of 12 in the Pvhl:Elob:Eloc in Complex with VH298


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 8 of Pvhl:Elob:Eloc in Complex with VH298 within 5.0Å range: probe atom residue distance (Å) B Occ G:As89 b:89.5 occ:1.00 AS G:CAS89 0.0 89.5 1.0 CE2 G:CAS89 2.0 85.9 1.0 CE1 G:CAS89 2.0 92.1 1.0 SG G:CAS89 2.3 70.1 1.0 CB G:CAS89 3.1 56.9 1.0 CA G:CAS89 3.6 50.2 1.0 C G:CAS89 4.1 45.6 1.0 N G:ILE90 4.1 43.4 1.0 O G:HOH214 4.5 40.3 1.0 O G:ILE90 4.6 42.9 1.0 C G:ILE90 4.8 44.1 1.0 N G:CAS89 5.0 48.2 1.0 O G:CAS89 5.0 43.0 1.0

Arsenic binding site 9 out of 12 in the Pvhl:Elob:Eloc in Complex with VH298


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 9 of Pvhl:Elob:Eloc in Complex with VH298 within 5.0Å range: probe atom residue distance (Å) B Occ I:As77 b:56.5 occ:1.00 AS I:CAS77 0.0 56.5 1.0 CE1 I:CAS77 2.0 61.9 1.0 CE2 I:CAS77 2.0 51.4 1.0 SG I:CAS77 2.2 42.4 1.0 CB I:CAS77 3.1 36.3 1.0 CA I:CAS77 3.6 32.2 1.0 CA I:GLY106 3.9 34.6 1.0 N I:GLY106 4.1 34.0 1.0 O I:THR105 4.1 34.4 1.0 C I:CAS77 4.2 31.3 1.0 C I:THR105 4.2 36.2 1.0 N I:ASN78 4.3 30.7 1.0 N I:CAS77 4.9 31.0 1.0

Arsenic binding site 10 out of 12 in the Pvhl:Elob:Eloc in Complex with VH298


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 10 of Pvhl:Elob:Eloc in Complex with VH298 within 5.0Å range: probe atom residue distance (Å) B Occ J:As60 b:57.8 occ:1.00 AS J:CAS60 0.0 57.8 1.0 CE2 J:CAS60 2.0 63.4 1.0 CE1 J:CAS60 2.0 59.0 1.0 SG J:CAS60 2.3 46.1 1.0 CB J:CAS60 3.2 38.9 1.0 CA J:CAS60 3.5 37.8 1.0 CD2 J:LEU51 4.0 39.0 1.0 N J:CAS60 4.2 36.2 1.0 NE2 J:GLN49 4.5 40.5 1.0 O J:GLU59 4.6 37.5 1.0 C J:GLU59 4.7 38.8 1.0 C J:CAS60 4.7 36.8 1.0 CB J:LYS55 4.7 44.1 1.0 CG J:LYS55 4.7 46.8 1.0 O J:CAS60 4.9 36.3 1.0 CD J:GLN49 4.9 39.4 1.0

J.Frost, C.Galdeano, P.Soares, M.S.Gadd, K.M.Grzes, L.Ellis, O.Epemolu, S.Shimamura, M.Bantscheff, P.Grandi, K.D.Read, D.A.Cantrell, S.Rocha, A.Ciulli. Potent and Selective Chemical Probe of Hypoxic Signalling Downstream of Hif-Alpha Hydroxylation Via Vhl Inhibition. Nat Commun V. 7 13312 2016.
ISSN: ESSN 2041-1723
PubMed: 27811928
DOI: 10.1038/NCOMMS13312