Fluorine 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:

Potassium	(K)	1 atom
Bromine	(Br)	2 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of the (Sr) CA2+-Atpase Bound to A Tetrahydrocarbazole and Tnp-Atp, PDB code: 5ncq:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 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 Fluorine with other atoms in the F 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:F1005 b:0.5 occ:1.00 FAA A:8T81005 0.0 0.5 1.0 CBA A:8T81005 1.3 97.1 1.0 FAB A:8T81005 2.1 0.2 1.0 FAC A:8T81005 2.2 91.1 1.0 OAR A:8T81005 2.2 94.3 1.0 CAU A:8T81005 3.1 92.1 1.0 CD2 A:LEU65 3.1 0.9 1.0 CA A:GLU309 3.5 89.0 1.0 CAI A:8T81005 3.5 91.1 1.0 CG A:GLU309 3.7 85.5 1.0 CG2 A:ILE307 3.8 74.2 1.0 O A:GLU309 4.0 0.7 1.0 CAK A:8T81005 4.1 91.1 1.0 CB A:GLU309 4.1 86.7 1.0 C A:GLU309 4.3 88.4 1.0 N A:GLU309 4.3 91.9 1.0 ND2 A:ASN101 4.4 0.8 1.0 CG A:LEU65 4.5 94.9 1.0 CG2 A:ILE97 4.6 80.7 1.0 CG A:ASN101 4.6 0.5 1.0 CB A:LEU65 4.7 77.2 1.0 CAJ A:8T81005 4.8 91.1 1.0 OD1 A:ASN101 4.8 0.7 1.0 CD A:GLU309 4.9 85.8 1.0 CD1 A:LEU98 4.9 89.5 1.0 CB A:ILE307 4.9 62.0 1.0 OE1 A:GLU309 4.9 91.8 1.0

Fluorine binding site 2 out of 3 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 Fluorine with other atoms in the F 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:F1005 b:0.2 occ:1.00 FAB A:8T81005 0.0 0.2 1.0 CBA A:8T81005 1.3 97.1 1.0 FAA A:8T81005 2.1 0.5 1.0 FAC A:8T81005 2.1 91.1 1.0 OAR A:8T81005 2.2 94.3 1.0 CD1 A:LEU98 3.3 89.5 1.0 CD2 A:LEU65 3.4 0.9 1.0 CAU A:8T81005 3.5 92.1 1.0 CG A:ASN101 3.6 0.5 1.0 CB A:ASN101 3.7 0.1 1.0 ND2 A:ASN101 3.8 0.8 1.0 O A:ILE97 3.8 84.4 1.0 CA A:LEU98 3.9 82.5 1.0 OD1 A:ASN101 4.1 0.7 1.0 CAK A:8T81005 4.1 91.1 1.0 C A:ILE97 4.3 87.0 1.0 N A:LEU98 4.3 83.2 1.0 CG A:LEU98 4.4 90.8 1.0 CB A:LEU98 4.5 83.7 1.0 CAI A:8T81005 4.5 91.1 1.0 CG2 A:ILE97 4.6 80.7 1.0 CG A:LEU65 4.7 94.9 1.0 O A:LEU98 4.8 98.5 1.0 C A:LEU98 4.8 89.3 1.0 O A:GLU309 4.9 0.7 1.0 CG2 A:VAL62 4.9 91.5 1.0 CB A:LEU65 5.0 77.2 1.0

Fluorine binding site 3 out of 3 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 Fluorine with other atoms in the F binding site number 3 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:F1005 b:91.1 occ:1.00 FAC A:8T81005 0.0 91.1 1.0 CBA A:8T81005 1.3 97.1 1.0 FAB A:8T81005 2.1 0.2 1.0 FAA A:8T81005 2.2 0.5 1.0 OAR A:8T81005 2.3 94.3 1.0 CAU A:8T81005 2.8 92.1 1.0 CAK A:8T81005 3.0 91.1 1.0 CD2 A:LEU65 3.5 0.9 1.0 CD1 A:LEU98 3.8 89.5 1.0 CAI A:8T81005 3.9 91.1 1.0 CG2 A:VAL62 4.0 91.5 1.0 CB A:LEU65 4.1 77.2 1.0 CA A:VAL62 4.1 84.3 1.0 CAX A:8T81005 4.2 91.1 1.0 N A:VAL62 4.3 84.7 1.0 O A:LEU61 4.3 78.5 1.0 CG2 A:ILE307 4.3 74.2 1.0 C A:LEU61 4.4 78.4 1.0 CG A:LEU65 4.4 94.9 1.0 ND2 A:ASN101 4.6 0.8 1.0 CB A:VAL62 4.6 84.3 1.0 CAJ A:8T81005 4.8 91.1 1.0 CB A:LEU61 4.9 58.4 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