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Chlorine in PDB 6fmd: Targeting Myeloid Differentiation Using Potent Human Dihydroorotate Dehydrogenase (Hdhodh) Inhibitors Based on 2-Hydroxypyrazolo[1,5- A]Pyridine Scaffold

Enzymatic activity of Targeting Myeloid Differentiation Using Potent Human Dihydroorotate Dehydrogenase (Hdhodh) Inhibitors Based on 2-Hydroxypyrazolo[1,5- A]Pyridine Scaffold

All present enzymatic activity of Targeting Myeloid Differentiation Using Potent Human Dihydroorotate Dehydrogenase (Hdhodh) Inhibitors Based on 2-Hydroxypyrazolo[1,5- A]Pyridine Scaffold:
1.3.5.2;

Protein crystallography data

The structure of Targeting Myeloid Differentiation Using Potent Human Dihydroorotate Dehydrogenase (Hdhodh) Inhibitors Based on 2-Hydroxypyrazolo[1,5- A]Pyridine Scaffold, PDB code: 6fmd was solved by P.Goyal, M.Jarva, M.Andersson, M.L.Lolli, R.Friemann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 78.32 / 1.58
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 90.441, 90.441, 122.446, 90.00, 90.00, 120.00
R / Rfree (%) 13.7 / 16

Other elements in 6fmd:

The structure of Targeting Myeloid Differentiation Using Potent Human Dihydroorotate Dehydrogenase (Hdhodh) Inhibitors Based on 2-Hydroxypyrazolo[1,5- A]Pyridine Scaffold also contains other interesting chemical elements:

Fluorine (F) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Targeting Myeloid Differentiation Using Potent Human Dihydroorotate Dehydrogenase (Hdhodh) Inhibitors Based on 2-Hydroxypyrazolo[1,5- A]Pyridine Scaffold (pdb code 6fmd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Targeting Myeloid Differentiation Using Potent Human Dihydroorotate Dehydrogenase (Hdhodh) Inhibitors Based on 2-Hydroxypyrazolo[1,5- A]Pyridine Scaffold, PDB code: 6fmd:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6fmd

Go back to Chlorine Binding Sites List in 6fmd
Chlorine binding site 1 out of 2 in the Targeting Myeloid Differentiation Using Potent Human Dihydroorotate Dehydrogenase (Hdhodh) Inhibitors Based on 2-Hydroxypyrazolo[1,5- A]Pyridine Scaffold


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Targeting Myeloid Differentiation Using Potent Human Dihydroorotate Dehydrogenase (Hdhodh) Inhibitors Based on 2-Hydroxypyrazolo[1,5- A]Pyridine Scaffold within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:26.6
occ:1.00
OG A:SER299 3.1 20.2 1.0
NE A:ARG298 3.2 17.5 1.0
NH2 A:ARG298 3.4 20.5 1.0
CZ A:ARG298 3.8 18.7 1.0
CB A:SER299 4.1 18.1 1.0
CG A:ARG298 4.2 15.5 1.0
CD A:ARG298 4.3 16.3 1.0
O A:HOH583 4.7 40.3 1.0
O A:HOH646 4.9 49.1 1.0

Chlorine binding site 2 out of 2 in 6fmd

Go back to Chlorine Binding Sites List in 6fmd
Chlorine binding site 2 out of 2 in the Targeting Myeloid Differentiation Using Potent Human Dihydroorotate Dehydrogenase (Hdhodh) Inhibitors Based on 2-Hydroxypyrazolo[1,5- A]Pyridine Scaffold


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Targeting Myeloid Differentiation Using Potent Human Dihydroorotate Dehydrogenase (Hdhodh) Inhibitors Based on 2-Hydroxypyrazolo[1,5- A]Pyridine Scaffold within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:28.3
occ:1.00
NH1 A:ARG245 3.0 27.1 1.0
CG A:ARG245 4.1 21.3 1.0
CZ A:ARG245 4.2 27.7 1.0
CD A:ARG245 4.5 22.6 1.0
NE A:ARG245 4.7 25.5 1.0
O A:HOH621 4.8 36.8 1.0

Reference:

S.Sainas, A.C.Pippione, E.Lupino, M.Giorgis, P.Circosta, V.Gaidano, P.Goyal, D.Bonanni, B.Rolando, A.Cignetti, A.Ducime, M.Andersson, M.Jarva, R.Friemann, M.Piccinini, C.Ramondetti, B.Buccinna, S.Al-Karadaghi, D.Boschi, G.Saglio, M.L.Lolli. Targeting Myeloid Differentiation Using Potent 2-Hydroxypyrazolo[1,5- A]Pyridine Scaffold-Based Human Dihydroorotate Dehydrogenase Inhibitors. J. Med. Chem. V. 61 6034 2018.
ISSN: ISSN 1520-4804
PubMed: 29939742
DOI: 10.1021/ACS.JMEDCHEM.8B00373
Page generated: Sat Dec 12 12:59:10 2020

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