Chlorine in PDB 6et4: Human Dihydroorotate Dehydrogenase in Complex with Novel Inhibitor

All present enzymatic activity of Human Dihydroorotate Dehydrogenase in Complex with Novel Inhibitor:
1.3.5.2;

The structure of Human Dihydroorotate Dehydrogenase in Complex with Novel Inhibitor, PDB code: 6et4 was solved by M.Hakansson, B.Walse, A.-L.Gustavsson, S.Lain, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.70
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.860, 90.860, 122.700, 90.00, 90.00, 120.00
R / Rfree (%)	10.5 / 13.8

The structure of Human Dihydroorotate Dehydrogenase in Complex with Novel Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Human Dihydroorotate Dehydrogenase in Complex with Novel Inhibitor (pdb code 6et4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Human Dihydroorotate Dehydrogenase in Complex with Novel Inhibitor, PDB code: 6et4:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Human Dihydroorotate Dehydrogenase in Complex with Novel Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Dihydroorotate Dehydrogenase in Complex with Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl514 b:25.2 occ:1.00 OG A:SER299 3.0 19.9 1.0 NE A:ARG298 3.2 17.6 1.0 NH2 A:ARG298 3.4 19.2 1.0 CZ A:ARG298 3.7 17.1 1.0 CB A:SER299 4.1 17.3 1.0 CG A:ARG298 4.2 15.0 1.0 CD A:ARG298 4.3 15.8 1.0 O A:HOH701 4.8 29.6 1.0 O A:HOH844 4.9 46.2 1.0

Chlorine binding site 2 out of 3 in the Human Dihydroorotate Dehydrogenase in Complex with Novel Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Dihydroorotate Dehydrogenase in Complex with Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl515 b:71.1 occ:1.00 OD2 A:ASP34 3.3 49.6 1.0 O A:HOH727 3.7 50.9 1.0 N A:ARG70 3.8 41.6 1.0 CA A:PRO69 3.9 36.9 1.0 CG A:ARG70 4.0 87.4 1.0 CB A:PRO69 4.0 37.1 1.0 OD1 A:ASP34 4.1 75.5 1.0 CG A:ASP34 4.1 66.8 1.0 O1 A:DDQ504 4.3 0.9 1.0 C A:PRO69 4.4 37.0 1.0 CB A:ARG70 4.6 64.9 1.0 CA A:ARG70 4.8 45.5 1.0 CM2 A:DDQ504 4.9 85.1 1.0 C2 A:DDQ504 4.9 80.0 1.0 NH1 A:ARG72 5.0 0.7 1.0

Chlorine binding site 3 out of 3 in the Human Dihydroorotate Dehydrogenase in Complex with Novel Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Dihydroorotate Dehydrogenase in Complex with Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl516 b:62.4 occ:1.00 N A:SER262 3.4 22.8 1.0 O A:HOH774 3.6 28.4 1.0 OG A:SER262 3.8 33.9 1.0 CA A:THR261 3.9 25.7 1.0 CB A:THR261 4.0 25.0 1.0 CB A:SER262 4.1 31.6 1.0 C A:THR261 4.1 23.1 1.0 CA A:SER262 4.3 20.2 1.0 CG2 A:THR261 4.6 33.6 1.0

M.J.G.W.Ladds, I.M.M.Van Leeuwen, C.J.Drummond, S.Chu, A.R.Healy, G.Popova, A.Pastor Fernandez, T.Mollick, S.Darekar, S.K.Sedimbi, M.Nekulova, M.C.C.Sachweh, J.Campbell, M.Higgins, C.Tuck, M.Popa, M.M.Safont, P.Gelebart, Z.Fandalyuk, A.M.Thompson, R.Svensson, A.L.Gustavsson, L.Johansson, K.Farnegardh, U.Yngve, A.Saleh, M.Haraldsson, A.C.A.D'hollander, M.Franco, Y.Zhao, M.Hakansson, B.Walse, K.Larsson, E.M.Peat, V.Pelechano, J.Lunec, B.Vojtesek, M.Carmena, W.C.Earnshaw, A.R.Mccarthy, N.J.Westwood, M.Arsenian-Henriksson, D.P.Lane, R.Bhatia, E.Mccormack, S.Lain. A Dhodh Inhibitor Increases P53 Synthesis and Enhances Tumor Cell Killing By P53 Degradation Blockage. Nat Commun V. 9 1107 2018.
ISSN: ESSN 2041-1723
PubMed: 29549331
DOI: 10.1038/S41467-018-03441-3