Fluorine in PDB 8god: Co-Crystal Structure of Human Protein-Arginine Deiminase Type-4 (PAD4) with Small Molecule Inhibitor Jbi-589

Enzymatic activity of Co-Crystal Structure of Human Protein-Arginine Deiminase Type-4 (PAD4) with Small Molecule Inhibitor Jbi-589

All present enzymatic activity of Co-Crystal Structure of Human Protein-Arginine Deiminase Type-4 (PAD4) with Small Molecule Inhibitor Jbi-589:
3.5.3.15;

Protein crystallography data

The structure of Co-Crystal Structure of Human Protein-Arginine Deiminase Type-4 (PAD4) with Small Molecule Inhibitor Jbi-589, PDB code: 8god was solved by S.Swaminathan, S.Birudukota, K.Vaithilingam, S.Kandan, K.Asaithambi, N.Kathiresan, R.Gosu, S.Rajagopal, N.Sadhu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.90 / 2.88
Space group I 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 111.456, 60.879, 127.097, 90, 104.59, 90
R / Rfree (%) 20.5 / 27.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Co-Crystal Structure of Human Protein-Arginine Deiminase Type-4 (PAD4) with Small Molecule Inhibitor Jbi-589 (pdb code 8god). 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 Co-Crystal Structure of Human Protein-Arginine Deiminase Type-4 (PAD4) with Small Molecule Inhibitor Jbi-589, PDB code: 8god:

Fluorine binding site 1 out of 1 in 8god

Go back to Fluorine Binding Sites List in 8god
Fluorine binding site 1 out of 1 in the Co-Crystal Structure of Human Protein-Arginine Deiminase Type-4 (PAD4) with Small Molecule Inhibitor Jbi-589


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Co-Crystal Structure of Human Protein-Arginine Deiminase Type-4 (PAD4) with Small Molecule Inhibitor Jbi-589 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:148.0
occ:1.00
 F33 A:K3X701 0.0 148.0 1.0
C30 A:K3X701 1.3 146.4 1.0
C29 A:K3X701 2.3 140.7 1.0
C31 A:K3X701 2.4 148.3 1.0
C28 A:K3X701 3.6 135.5 1.0
N A:TYR636 3.6 141.3 1.0
C32 A:K3X701 3.6 142.4 1.0
CB A:TYR636 3.9 142.8 1.0
C27 A:K3X701 4.1 135.7 1.0
CA A:TYR636 4.3 144.0 1.0
C A:THR635 4.3 138.9 1.0
CA A:THR635 4.4 138.6 1.0
CG2 A:VAL643 4.6 134.6 1.0
N A:THR635 4.8 133.9 1.0

Reference:

C.Gajendran, S.Fukui, N.M.Sadhu, M.Zainuddin, S.Rajagopal, R.Gosu, S.Gutch, S.Fukui, C.E.Sheehy, L.Chu, S.Vishwakarma, D.A.Jeyaraj, G.Hallur, D.D.Wagner, D.Sivanandhan. Alleviation of Arthritis Through Prevention of Neutrophil Extracellular Traps By An Orally Available Inhibitor of Protein Arginine Deiminase 4. Sci Rep V. 13 3189 2023.
ISSN: ESSN 2045-2322
PubMed: 36823444
DOI: 10.1038/S41598-023-30246-2
Page generated: Tue Apr 11 14:10:15 2023

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