Fluorine in PDB 6zwp: P38A Bound with SR348

All present enzymatic activity of P38A Bound with SR348:
2.7.11.24;

The structure of P38A Bound with SR348, PDB code: 6zwp was solved by M.Schroeder, S.Roehm, S.Knapp, C.H.Arrowsmith, C.Bountra, A.M.Edwards, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.00 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.991, 74.138, 75.793, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 25.1

The binding sites of Fluorine atom in the P38A Bound with SR348 (pdb code 6zwp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the P38A Bound with SR348, PDB code: 6zwp:

Fluorine binding site 1 out of 1 in the P38A Bound with SR348


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of P38A Bound with SR348 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:51.6 occ:1.00 F A:OE8401 0.0 51.6 1.0 C31 A:OE8401 1.4 47.3 1.0 C32 A:OE8401 2.3 43.3 1.0 C30 A:OE8401 2.3 44.7 1.0 NE A:ARG67 3.3 53.4 1.0 CD A:ARG67 3.6 49.3 1.0 C33 A:OE8401 3.6 41.6 1.0 C29 A:OE8401 3.6 41.2 1.0 CZ A:ARG67 3.7 56.2 1.0 O A:HOH586 3.9 43.6 1.0 CG A:ARG67 4.1 45.7 1.0 C28 A:OE8401 4.1 39.8 1.0 NH1 A:ARG67 4.2 55.6 1.0 NH2 A:ARG67 4.3 57.0 1.0 CB A:ARG67 5.0 39.5 1.0

S.Rohm, M.Schroder, J.E.Dwyer, C.S.Widdowson, A.Chaikuad, B.T.Berger, A.C.Joerger, A.Kramer, J.Harbig, D.Dauch, M.Kudolo, S.Laufer, M.C.Bagley, S.Knapp. Selective Targeting of the Alpha C and Dfg-Out Pocket in P38 Mapk. Eur.J.Med.Chem. V. 208 12721 2020.
ISSN: ISSN 0223-5234
PubMed: 33035818
DOI: 10.1016/J.EJMECH.2020.112721