Chlorine in PDB 5iv3: Crystal Structure of Human Soluble Adenylyl Cyclase in Complex with Alpha,Beta-Methyleneadenosine-5'-Triphosphate and the Allosteric Inhibitor LRE1

Enzymatic activity of Crystal Structure of Human Soluble Adenylyl Cyclase in Complex with Alpha,Beta-Methyleneadenosine-5'-Triphosphate and the Allosteric Inhibitor LRE1

All present enzymatic activity of Crystal Structure of Human Soluble Adenylyl Cyclase in Complex with Alpha,Beta-Methyleneadenosine-5'-Triphosphate and the Allosteric Inhibitor LRE1:
4.6.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Soluble Adenylyl Cyclase in Complex with Alpha,Beta-Methyleneadenosine-5'-Triphosphate and the Allosteric Inhibitor LRE1, PDB code: 5iv3 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) 44.61 / 1.86
Space group P 63
Cell size a, b, c (Å), α, β, γ (°) 100.032, 100.032, 98.658, 90.00, 90.00, 120.00
R / Rfree (%) 17.6 / 22.3

Other elements in 5iv3:

The structure of Crystal Structure of Human Soluble Adenylyl Cyclase in Complex with Alpha,Beta-Methyleneadenosine-5'-Triphosphate and the Allosteric Inhibitor LRE1 also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Soluble Adenylyl Cyclase in Complex with Alpha,Beta-Methyleneadenosine-5'-Triphosphate and the Allosteric Inhibitor LRE1 (pdb code 5iv3). 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 Human Soluble Adenylyl Cyclase in Complex with Alpha,Beta-Methyleneadenosine-5'-Triphosphate and the Allosteric Inhibitor LRE1, PDB code: 5iv3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5iv3

Go back to Chlorine Binding Sites List in 5iv3
Chlorine binding site 1 out of 2 in the Crystal Structure of Human Soluble Adenylyl Cyclase in Complex with Alpha,Beta-Methyleneadenosine-5'-Triphosphate and 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 Human Soluble Adenylyl Cyclase in Complex with Alpha,Beta-Methyleneadenosine-5'-Triphosphate and the Allosteric Inhibitor LRE1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl506

b:27.9
occ:1.00
CL6 A:LRI506 0.0 27.9 1.0
C6 A:LRI506 1.7 19.3 1.0
N1 A:LRI506 2.6 20.2 1.0
C5 A:LRI506 2.7 21.8 1.0
CE2 A:PHE165 3.5 26.4 1.0
CE A:LYS95 3.8 21.5 1.0
C2 A:LRI506 3.8 20.2 1.0
N A:VAL167 3.9 19.7 1.0
C4 A:LRI506 4.0 20.4 1.0
CZ A:PHE165 4.0 24.2 1.0
CB A:LEU94 4.0 17.1 1.0
CD2 A:PHE165 4.0 28.1 1.0
CG2 A:VAL167 4.1 20.9 1.0
CA A:LEU166 4.1 18.5 1.0
CB A:LYS95 4.1 20.8 1.0
CD A:LYS95 4.3 23.3 1.0
CD1 A:LEU94 4.3 20.8 1.0
O A:PHE165 4.3 20.0 1.0
N3 A:LRI506 4.3 19.1 1.0
C A:LEU166 4.4 20.8 1.0
CD2 A:LEU102 4.5 19.3 1.0
NZ A:LYS95 4.5 20.3 1.0
N A:LEU166 4.7 19.6 1.0
CG A:LEU94 4.8 18.9 1.0
C A:LEU94 4.8 19.1 1.0
CG A:LYS95 4.8 24.0 1.0
C A:PHE165 4.8 19.9 1.0
CB A:VAL167 4.9 19.3 1.0
NAA A:LRI506 4.9 22.5 1.0
O A:LEU94 4.9 17.9 1.0
N A:LYS95 4.9 17.9 1.0
CG1 A:VAL167 4.9 20.6 1.0
CE1 A:PHE165 5.0 24.6 1.0
CA A:VAL167 5.0 20.9 1.0
CG A:PHE165 5.0 20.9 1.0

Chlorine binding site 2 out of 2 in 5iv3

Go back to Chlorine Binding Sites List in 5iv3
Chlorine binding site 2 out of 2 in the Crystal Structure of Human Soluble Adenylyl Cyclase in Complex with Alpha,Beta-Methyleneadenosine-5'-Triphosphate and 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 Human Soluble Adenylyl Cyclase in Complex with Alpha,Beta-Methyleneadenosine-5'-Triphosphate and the Allosteric Inhibitor LRE1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl511

b:42.7
occ:1.00
O A:HOH670 3.0 35.3 1.0
N A:THR399 3.2 17.9 1.0
OG1 A:THR399 3.3 26.4 1.0
CA A:HIS398 3.6 18.4 1.0
CB A:SER80 3.7 22.1 1.0
CG A:HIS398 3.8 21.2 1.0
C A:HIS398 3.9 17.6 1.0
ND1 A:HIS398 3.9 22.2 1.0
CD2 A:HIS398 3.9 22.3 1.0
CB A:THR399 4.0 24.4 1.0
NE2 A:HIS398 4.0 22.2 1.0
CE1 A:HIS398 4.1 23.3 1.0
OG A:SER80 4.2 28.6 1.0
CA A:THR399 4.2 19.4 1.0
CB A:HIS398 4.2 18.5 1.0
O A:GLY397 4.6 19.5 1.0
O A:HOH847 4.8 41.7 1.0
N A:HIS398 4.9 16.5 1.0
O A:HOH708 5.0 47.7 1.0

Reference:

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
Page generated: Sat Dec 12 11:51:43 2020

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