Sodium in PDB 6kxh: ALP1U_Y247F Mutant in Complex with Fluostatin C

All present enzymatic activity of ALP1U_Y247F Mutant in Complex with Fluostatin C:
3.3.2.3;

The structure of ALP1U_Y247F Mutant in Complex with Fluostatin C, PDB code: 6kxh was solved by L.Zhang, Z.Yingli, B.C.De, C.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.98 / 1.78
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	97.477, 101.562, 117.481, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 20.6

The binding sites of Sodium atom in the ALP1U_Y247F Mutant in Complex with Fluostatin C (pdb code 6kxh). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 3 binding sites of Sodium where determined in the ALP1U_Y247F Mutant in Complex with Fluostatin C, PDB code: 6kxh:
Jump to Sodium binding site number: 1; 2; 3;

Sodium binding site 1 out of 3 in the ALP1U_Y247F Mutant in Complex with Fluostatin C


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of ALP1U_Y247F Mutant in Complex with Fluostatin C within 5.0Å range: probe atom residue distance (Å) B Occ B:Na401 b:36.3 occ:1.00 NE B:ARG37 3.2 34.6 1.0 N B:SER45 3.3 25.3 1.0 NE B:ARG44 3.6 47.2 1.0 CD B:ARG44 3.6 53.8 1.0 NH2 B:ARG37 3.6 26.9 1.0 CA B:ARG44 3.8 33.6 1.0 CG B:ARG33 3.8 40.8 1.0 CZ B:ARG37 3.9 27.2 1.0 CB B:ARG33 3.9 35.9 1.0 CA B:ARG33 4.0 27.7 1.0 O B:ARG33 4.0 26.2 1.0 C B:ARG44 4.0 28.9 1.0 CG B:ARG37 4.1 38.3 1.0 CB B:SER45 4.1 23.5 1.0 CB B:ARG44 4.1 38.0 1.0 CA B:SER45 4.2 26.5 1.0 O B:SER45 4.2 32.5 1.0 CD B:ARG37 4.3 33.9 1.0 NE B:ARG33 4.3 46.5 1.0 C B:ARG33 4.4 22.9 1.0 CG B:ARG44 4.5 50.3 1.0 CZ B:ARG33 4.5 53.8 1.0 CD B:ARG33 4.7 44.1 1.0 C B:SER45 4.7 35.1 1.0 CB B:ALA36 4.7 30.2 1.0 CZ B:ARG44 4.8 56.9 1.0 NH1 B:ARG33 4.8 48.8 1.0 O B:PHE43 4.8 30.4 1.0 NH2 B:ARG33 4.8 59.8 1.0

Sodium binding site 2 out of 3 in the ALP1U_Y247F Mutant in Complex with Fluostatin C


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of ALP1U_Y247F Mutant in Complex with Fluostatin C within 5.0Å range: probe atom residue distance (Å) B Occ C:Na401 b:30.4 occ:1.00 OE2 C:GLU197 2.8 32.1 1.0 O C:HOH548 2.8 24.7 1.0 N C:GLU197 2.9 24.0 1.0 CG C:GLU197 3.3 24.0 1.0 CB C:GLU197 3.4 20.1 1.0 O C:HOH593 3.4 32.4 1.0 CD C:GLU197 3.5 32.9 1.0 N C:ALA194 3.5 25.2 1.0 O C:ALA194 3.6 20.6 1.0 CD C:PRO196 3.6 18.4 1.0 CB C:PRO196 3.7 20.0 1.0 C C:ALA194 3.7 20.0 1.0 CA C:ALA194 3.7 24.4 1.0 CA C:GLU197 3.7 24.1 1.0 N C:PRO196 3.8 22.6 1.0 C C:PRO196 3.9 21.8 1.0 CG C:PRO196 4.0 21.1 1.0 CA C:PRO196 4.0 18.4 1.0 CA C:ARG241 4.3 24.5 1.0 CB C:ARG241 4.4 31.4 1.0 N C:LEU195 4.4 20.1 1.0 C C:GLN193 4.5 21.9 1.0 O C:LEU192 4.6 24.5 1.0 CG C:ARG241 4.6 30.7 1.0 C C:LEU195 4.6 19.0 1.0 OE1 C:GLU197 4.7 30.5 1.0 OG1 C:THR244 4.8 27.3 1.0 N C:ARG241 4.8 24.5 1.0 CG2 C:THR244 4.9 20.9 1.0 C C:GLU197 4.9 26.0 1.0 N C:GLN198 5.0 19.3 1.0 CG1 C:VAL240 5.0 19.7 1.0

Sodium binding site 3 out of 3 in the ALP1U_Y247F Mutant in Complex with Fluostatin C


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 3 of ALP1U_Y247F Mutant in Complex with Fluostatin C within 5.0Å range: probe atom residue distance (Å) B Occ D:Na401 b:34.8 occ:1.00 OE2 D:GLU197 2.8 37.1 1.0 N D:GLU197 2.9 26.1 1.0 O D:HOH553 2.9 29.0 1.0 CG D:GLU197 3.2 23.6 1.0 CB D:GLU197 3.3 24.2 1.0 CD D:GLU197 3.4 31.9 1.0 O D:ALA194 3.4 26.3 1.0 O D:HOH597 3.5 34.7 1.0 CD D:PRO196 3.5 24.8 1.0 N D:ALA194 3.5 26.4 1.0 C D:ALA194 3.6 25.2 1.0 CA D:GLU197 3.6 27.9 1.0 CA D:ALA194 3.6 31.0 1.0 CB D:PRO196 3.7 23.7 1.0 N D:PRO196 3.8 24.1 1.0 C D:PRO196 3.8 22.5 1.0 CG D:PRO196 4.0 27.6 1.0 CA D:PRO196 4.0 23.7 1.0 CA D:ARG241 4.3 23.5 1.0 N D:LEU195 4.4 21.0 1.0 CB D:ARG241 4.4 27.6 1.0 C D:GLN193 4.5 23.4 1.0 O D:HOH612 4.6 40.8 1.0 C D:LEU195 4.6 21.7 1.0 O D:LEU192 4.6 27.2 1.0 OE1 D:GLU197 4.6 31.9 1.0 CG D:ARG241 4.6 30.2 1.0 N D:ARG241 4.8 23.0 1.0 C D:GLU197 4.8 24.8 1.0 N D:GLN198 4.9 22.3 1.0 OG1 D:THR244 4.9 29.4 1.0 CG1 D:VAL240 5.0 24.7 1.0 O D:PRO196 5.0 23.0 1.0 CG2 D:THR244 5.0 23.6 1.0

L.Zhang, B.C.De, W.Zhang, A.Mandi, Z.Fang, C.Yang, Y.Zhu, T.Kurtan, C.Zhang. Mutation of An Atypical Oxirane Oxyanion Hole Improves Regioselectivity of the Alpha / Beta-Fold Epoxide Hydrolase ALP1U. J.Biol.Chem. 2020.
ISSN: ESSN 1083-351X
PubMed: 33004437
DOI: 10.1074/JBC.RA120.015563