Bromine in PDB 5ncq: Structure of the (Sr) CA2+-Atpase Bound to A Tetrahydrocarbazole and Tnp-Atp

All present enzymatic activity of Structure of the (Sr) CA2+-Atpase Bound to A Tetrahydrocarbazole and Tnp-Atp:
3.6.3.8;

The structure of Structure of the (Sr) CA2+-Atpase Bound to A Tetrahydrocarbazole and Tnp-Atp, PDB code: 5ncq was solved by M.Bublitz, L.Kjellerup, K.O'hanlon Cohrt, S.Gordon, A.L.Mortensen, J.D.Clausen, D.Pallin, J.B.Hansen, W.D.Brown, A.Fuglsang, A.-M.L.Winther, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.16 / 3.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	125.620, 224.630, 57.050, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 26.7

The structure of Structure of the (Sr) CA2+-Atpase Bound to A Tetrahydrocarbazole and Tnp-Atp also contains other interesting chemical elements:

Fluorine	(F)	3 atoms
Potassium	(K)	1 atom

The binding sites of Bromine atom in the Structure of the (Sr) CA2+-Atpase Bound to A Tetrahydrocarbazole and Tnp-Atp (pdb code 5ncq). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Structure of the (Sr) CA2+-Atpase Bound to A Tetrahydrocarbazole and Tnp-Atp, PDB code: 5ncq:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Structure of the (Sr) CA2+-Atpase Bound to A Tetrahydrocarbazole and Tnp-Atp


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of the (Sr) CA2+-Atpase Bound to A Tetrahydrocarbazole and Tnp-Atp within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1005 b:0.3 occ:0.50 BR A:8T81005 0.0 0.3 0.5 CAS A:8T81005 1.9 0.6 0.5 CAE A:8T81005 2.8 0.8 0.5 CAF A:8T81005 2.8 0.1 0.5 CG2 A:ILE315 3.7 75.3 1.0 CD1 A:ILE315 3.8 73.6 1.0 CAG A:8T81005 4.1 0.8 0.5 CAH A:8T81005 4.1 0.1 0.5 CD1 A:LEU253 4.2 66.1 1.0 CG A:GLN250 4.4 0.4 1.0 CB A:ILE315 4.6 74.9 1.0 CAT A:8T81005 4.7 0.2 0.5 CG1 A:ILE315 4.8 74.0 1.0 NE2 A:GLN250 4.8 0.8 1.0

Bromine binding site 2 out of 2 in the Structure of the (Sr) CA2+-Atpase Bound to A Tetrahydrocarbazole and Tnp-Atp


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of the (Sr) CA2+-Atpase Bound to A Tetrahydrocarbazole and Tnp-Atp within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1005 b:0.8 occ:0.50 BR A:8T81005 0.0 0.8 0.5 CAS A:8T81005 1.9 0.1 0.5 CAE A:8T81005 2.8 0.0 0.5 CAF A:8T81005 2.8 0.8 0.5 O A:ASN101 3.5 0.6 1.0 NE2 A:GLN56 3.8 0.1 1.0 C A:ASN101 3.9 0.8 1.0 ND2 A:ASN101 4.0 0.8 1.0 CD A:GLN56 4.1 0.1 1.0 CB A:ASN101 4.1 0.1 1.0 CAH A:8T81005 4.1 0.7 0.5 CAG A:8T81005 4.1 0.7 0.5 CG A:GLN56 4.3 0.7 1.0 N A:ALA102 4.5 0.2 1.0 CG A:ASN101 4.5 0.5 1.0 CA A:ASN101 4.6 0.0 1.0 CAT A:8T81005 4.7 0.1 0.5 CA A:ALA102 4.7 0.7 1.0 CAK A:8T81005 4.8 91.1 1.0 OE1 A:GLN56 4.8 0.6 1.0 N A:GLY105 5.0 1.0 1.0

M.Bublitz, L.Kjellerup, K.O.Cohrt, S.Gordon, A.L.Mortensen, J.D.Clausen, T.D.Pallin, J.B.Hansen, A.T.Fuglsang, W.Dalby-Brown, A.L.Winther. Tetrahydrocarbazoles Are A Novel Class of Potent P-Type Atpase Inhibitors with Antifungal Activity. Plos One V. 13 88620 2018.
ISSN: ESSN 1932-6203
PubMed: 29293507
DOI: 10.1371/JOURNAL.PONE.0188620