Sodium in PDB 6qfe: Crystal Structure of Human Kallikrein 5 in Complex with GSK144

The structure of Crystal Structure of Human Kallikrein 5 in Complex with GSK144, PDB code: 6qfe was solved by J.H.Thorpe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.45 / 1.67
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	126.916, 83.840, 62.714, 90.00, 116.23, 90.00
R / Rfree (%)	21.1 / 24.2

The binding sites of Sodium atom in the Crystal Structure of Human Kallikrein 5 in Complex with GSK144 (pdb code 6qfe). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the Crystal Structure of Human Kallikrein 5 in Complex with GSK144, PDB code: 6qfe:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in the Crystal Structure of Human Kallikrein 5 in Complex with GSK144


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Crystal Structure of Human Kallikrein 5 in Complex with GSK144 within 5.0Å range: probe atom residue distance (Å) B Occ A:Na304 b:35.7 occ:1.00 O A:HOH424 2.2 40.1 1.0 O A:GLY19 2.4 23.5 1.0 O A:HOH454 2.4 27.8 1.0 O A:HOH594 2.5 34.3 1.0 O A:HOH595 2.9 61.2 1.0 C A:GLY19 3.5 25.1 1.0 O A:HOH619 3.9 61.2 1.0 O A:HOH600 4.0 54.0 1.0 O A:HOH463 4.1 23.9 1.0 CA A:SER20 4.1 20.1 0.5 CA A:SER20 4.2 20.0 0.5 OE1 A:GLN156 4.2 19.6 1.0 N A:SER20 4.3 20.5 1.0 N A:GLY19 4.3 21.0 1.0 O A:HOH536 4.5 32.1 1.0 C A:ASN18 4.6 24.4 1.0 CA A:GLY19 4.6 21.0 1.0 CA A:ASN18 4.7 20.3 1.0 O A:HOH428 4.8 27.5 1.0 OD1 A:ASN18 4.8 54.4 1.0 OG A:SER20 4.8 28.9 0.5 CB A:SER20 4.9 22.7 0.5

Sodium binding site 2 out of 2 in the Crystal Structure of Human Kallikrein 5 in Complex with GSK144


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Crystal Structure of Human Kallikrein 5 in Complex with GSK144 within 5.0Å range: probe atom residue distance (Å) B Occ B:Na304 b:33.1 occ:1.00 O B:HOH465 2.2 43.0 1.0 O B:GLY19 2.3 26.8 1.0 O B:HOH433 2.4 32.2 1.0 O B:HOH551 2.5 42.1 1.0 O B:HOH557 2.5 31.9 1.0 O B:HOH572 2.7 57.5 1.0 C B:GLY19 3.5 27.6 1.0 CA B:SER20 4.0 23.0 1.0 O B:HOH432 4.0 26.5 1.0 O B:HOH562 4.1 59.2 1.0 N B:SER20 4.2 23.6 1.0 N B:GLY19 4.2 21.9 1.0 OE1 B:GLN156 4.2 20.8 1.0 O B:HOH519 4.4 34.9 1.0 C B:ASN18 4.5 24.7 1.0 CA B:GLY19 4.5 22.8 1.0 CA B:ASN18 4.7 22.1 1.0 O B:HOH418 4.7 34.5 1.0 OD1 B:ASN18 4.7 54.4 1.0 CB B:SER20 4.7 27.7 1.0

J.H.Thorpe, E.V.Edgar, K.J.Smith, X.Q.Lewell, M.Rella, G.V.White, O.Polyakova, P.Nassau, A.L.Walker, D.S.Holmes, A.C.Pearce, Y.Wang, J.Liddle, A.Hovnanian. Evaluation of A Crystallographic Surrogate For Kallikrein 5 in the Discovery of Novel Inhibitors For Netherton Syndrome. Acta Crystallogr.,Sect.F V. 75 385 2019.
ISSN: ESSN 2053-230X
PubMed: 31045568
DOI: 10.1107/S2053230X19003169