Fluorine in PDB 5wzu: Crystal Structure of Human Secreted Phospholipase A2 Group Iie with Compound 24

All present enzymatic activity of Crystal Structure of Human Secreted Phospholipase A2 Group Iie with Compound 24:
3.1.1.4;

The structure of Crystal Structure of Human Secreted Phospholipase A2 Group Iie with Compound 24, PDB code: 5wzu was solved by S.Hou, J.Xu, T.Xu, J.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.48 / 2.20
Space group	P 21 2 2
Cell size a, b, c (Å), α, β, γ (°)	48.627, 60.469, 63.499, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 23.7

The structure of Crystal Structure of Human Secreted Phospholipase A2 Group Iie with Compound 24 also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Calcium	(Ca)	1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human Secreted Phospholipase A2 Group Iie with Compound 24 (pdb code 5wzu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human Secreted Phospholipase A2 Group Iie with Compound 24, PDB code: 5wzu:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Human Secreted Phospholipase A2 Group Iie with Compound 24


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Secreted Phospholipase A2 Group Iie with Compound 24 within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:79.2 occ:1.00 FBD A:7W3202 0.0 79.2 1.0 CBB A:7W3202 1.4 76.3 1.0 FBE A:7W3202 2.2 75.7 1.0 FBC A:7W3202 2.3 71.6 1.0 CAW A:7W3202 2.4 73.1 1.0 CAX A:7W3202 2.6 69.7 1.0 CAV A:7W3202 3.8 68.6 1.0 CAY A:7W3202 4.0 66.0 1.0 CD2 A:LEU18 4.3 48.2 1.0 CAU A:7W3202 4.6 62.8 1.0 CB A:ASN21 4.7 60.5 1.0 CBA A:7W3202 4.8 70.4 1.0 CG A:ASN21 4.9 66.5 1.0 CAZ A:7W3202 4.9 68.7 1.0 OD1 A:ASN21 5.0 71.2 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Human Secreted Phospholipase A2 Group Iie with Compound 24


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Secreted Phospholipase A2 Group Iie with Compound 24 within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:75.7 occ:1.00 FBE A:7W3202 0.0 75.7 1.0 CBB A:7W3202 1.3 76.3 1.0 FBD A:7W3202 2.2 79.2 1.0 FBC A:7W3202 2.3 71.6 1.0 CAW A:7W3202 2.3 73.1 1.0 CAV A:7W3202 3.0 68.6 1.0 CG A:ASN21 3.1 66.5 1.0 CAU A:7W3202 3.1 62.8 1.0 CB A:ASN21 3.2 60.5 1.0 ND2 A:ASN21 3.3 64.4 1.0 CAX A:7W3202 3.4 69.7 1.0 OD1 A:ASN21 3.6 71.2 1.0 CAC A:7W3202 3.6 59.2 1.0 NAG A:7W3202 4.1 56.4 1.0 CAD A:7W3202 4.2 58.3 1.0 CBA A:7W3202 4.3 70.4 1.0 CA A:ASN21 4.4 51.8 1.0 CAB A:7W3202 4.5 56.8 1.0 CAY A:7W3202 4.6 66.0 1.0 CD2 A:LEU2 4.8 81.4 1.0 CAZ A:7W3202 4.9 68.7 1.0 N A:ASN21 5.0 51.8 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Human Secreted Phospholipase A2 Group Iie with Compound 24


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Secreted Phospholipase A2 Group Iie with Compound 24 within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:71.6 occ:1.00 FBC A:7W3202 0.0 71.6 1.0 CBB A:7W3202 1.4 76.3 1.0 FBE A:7W3202 2.3 75.7 1.0 CAW A:7W3202 2.3 73.1 1.0 FBD A:7W3202 2.3 79.2 1.0 CB A:ASN21 3.0 60.5 1.0 CAV A:7W3202 3.1 68.6 1.0 O A:ALA17 3.1 34.0 1.0 CAX A:7W3202 3.3 69.7 1.0 CAU A:7W3202 3.3 62.8 1.0 CA A:LEU18 3.4 39.8 1.0 C A:ALA17 3.5 36.1 1.0 N A:LEU18 3.6 38.1 1.0 CG A:ASN21 3.8 66.5 1.0 N A:ASN21 4.0 51.8 1.0 CA A:ASN21 4.1 51.8 1.0 C A:LEU18 4.3 36.0 1.0 CBA A:7W3202 4.3 70.4 1.0 CD2 A:LEU18 4.3 48.2 1.0 OD1 A:ASN21 4.3 71.2 1.0 CB A:ALA17 4.5 34.9 1.0 CAY A:7W3202 4.5 66.0 1.0 CB A:LEU18 4.5 44.0 1.0 O A:LEU18 4.5 38.8 1.0 ND2 A:ASN21 4.5 64.4 1.0 CA A:ALA17 4.6 35.5 1.0 NAG A:7W3202 4.8 56.4 1.0 CAZ A:7W3202 4.9 68.7 1.0 CG A:LEU18 4.9 48.2 1.0

S.Hou, T.Xu, J.Xu, L.Qu, Y.Xu, L.Chen, J.Liu. Structural Basis For Functional Selectivity and Ligand Recognition Revealed By Crystal Structures of Human Secreted Phospholipase A2 Group Iie Sci Rep V. 7 10815 2017.
ISSN: ESSN 2045-2322
PubMed: 28883454
DOI: 10.1038/S41598-017-11219-8