Chlorine in PDB 5iv4: Crystal Structure of the Human Soluble Cyclase in Complex with the Allosteric Inhibitor LRE1

All present enzymatic activity of Crystal Structure of the Human Soluble Cyclase in Complex with the Allosteric Inhibitor LRE1:
4.6.1.1;

The structure of Crystal Structure of the Human Soluble Cyclase in Complex with the Allosteric Inhibitor LRE1, PDB code: 5iv4 was solved by S.Kleinboelting, C.Steegborn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.42 / 1.79
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	99.298, 99.298, 99.386, 90.00, 90.00, 120.00
R / Rfree (%)	16 / 20.6

The binding sites of Chlorine atom in the Crystal Structure of the Human Soluble Cyclase in Complex with the Allosteric Inhibitor LRE1 (pdb code 5iv4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the Human Soluble Cyclase in Complex with the Allosteric Inhibitor LRE1, PDB code: 5iv4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Human Soluble Cyclase in Complex with the Allosteric Inhibitor LRE1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Human Soluble Cyclase in Complex with the Allosteric Inhibitor LRE1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:29.4 occ:1.00 CL6 A:LRI501 0.0 29.4 1.0 C6 A:LRI501 1.8 18.7 1.0 N1 A:LRI501 2.6 19.3 1.0 C5 A:LRI501 2.8 17.9 1.0 CE2 A:PHE165 3.5 26.3 1.0 N A:VAL167 3.8 16.7 1.0 CE A:LYS95 3.8 23.6 1.0 C2 A:LRI501 3.9 19.7 1.0 CB A:LEU94 4.0 15.7 1.0 CD2 A:PHE165 4.0 24.4 1.0 CD A:LYS95 4.0 27.4 1.0 CZ A:PHE165 4.1 24.2 1.0 CA A:LEU166 4.1 17.5 1.0 C4 A:LRI501 4.1 17.4 1.0 CG2 A:VAL167 4.1 18.2 1.0 CG A:LYS95 4.2 26.1 1.0 CD1 A:LEU94 4.3 18.2 1.0 C A:LEU166 4.3 16.9 1.0 CB A:LYS95 4.3 20.6 1.0 O A:PHE165 4.4 15.5 1.0 CD2 A:LEU102 4.4 18.4 1.0 N3 A:LRI501 4.5 18.2 1.0 NZ A:LYS95 4.5 23.7 1.0 C A:LEU94 4.7 14.4 1.0 CG A:LEU94 4.8 15.6 1.0 N A:LEU166 4.8 16.6 1.0 CB A:VAL167 4.8 17.3 1.0 CG1 A:VAL167 4.8 18.8 1.0 C A:PHE165 4.9 16.8 1.0 NAA A:LRI501 4.9 21.8 1.0 CA A:VAL167 4.9 17.9 1.0 O A:LEU94 4.9 15.8 1.0 N A:LYS95 5.0 15.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Human Soluble Cyclase in Complex with the Allosteric Inhibitor LRE1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Human Soluble Cyclase in Complex with the Allosteric Inhibitor LRE1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl513 b:51.1 occ:1.00 N A:GLN409 3.3 20.7 1.0 O A:HOH621 3.6 26.3 1.0 CA A:GLY408 3.7 16.8 1.0 CG A:GLN409 3.7 41.5 1.0 CB A:GLN409 4.0 30.2 1.0 C A:GLY408 4.0 19.9 1.0 O A:HOH608 4.0 60.5 1.0 C1 A:EDO504 4.2 45.3 1.0 CA A:GLN409 4.3 24.4 1.0 CG2 A:THR55 4.3 39.5 0.5 O A:ILE390 4.4 22.9 1.0 OG1 A:THR55 4.5 38.7 0.5 OE2 A:GLU56 4.6 0.7 1.0 CE2 A:PHE392 4.6 20.1 0.5 O A:THR55 4.6 45.4 1.0 CB A:THR55 4.8 48.1 0.5 OE1 A:GLU56 4.8 89.3 1.0 CD2 A:PHE392 4.8 18.2 0.5 CD A:GLU56 4.9 89.4 1.0 CD A:GLN409 5.0 52.2 1.0 C A:THR55 5.0 48.7 1.0 O1 A:EDO504 5.0 56.7 1.0

L.Ramos-Espiritu, S.Kleinboelting, F.A.Navarrete, A.Alvau, P.E.Visconti, F.Valsecchi, A.Starkov, G.Manfredi, H.Buck, C.Adura, J.H.Zippin, J.Van Den Heuvel, J.F.Glickman, C.Steegborn, L.R.Levin, J.Buck. Discovery of LRE1 As A Specific and Allosteric Inhibitor of Soluble Adenylyl Cyclase. Nat.Chem.Biol. V. 12 838 2016.
ISSN: ESSN 1552-4469
PubMed: 27547922
DOI: 10.1038/NCHEMBIO.2151