Atomistry » Fluorine » PDB 4j0v-4jps » 4j8w
Atomistry »
  Fluorine »
    PDB 4j0v-4jps »
      4j8w »

Fluorine in PDB 4j8w: X-Ray Structure of NCP145 with Chlorido(Eta-6-P-Cymene)(N- Fluorophenyl-2-Pyridinecarbothioamide)Osmium(II)

Protein crystallography data

The structure of X-Ray Structure of NCP145 with Chlorido(Eta-6-P-Cymene)(N- Fluorophenyl-2-Pyridinecarbothioamide)Osmium(II), PDB code: 4j8w was solved by Z.Adhireksan, C.A.Davey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 93.96 / 2.41
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 106.780, 109.730, 181.910, 90.00, 90.00, 90.00
R / Rfree (%) 26.5 / 27.5

Other elements in 4j8w:

The structure of X-Ray Structure of NCP145 with Chlorido(Eta-6-P-Cymene)(N- Fluorophenyl-2-Pyridinecarbothioamide)Osmium(II) also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Osmium (Os) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the X-Ray Structure of NCP145 with Chlorido(Eta-6-P-Cymene)(N- Fluorophenyl-2-Pyridinecarbothioamide)Osmium(II) (pdb code 4j8w). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the X-Ray Structure of NCP145 with Chlorido(Eta-6-P-Cymene)(N- Fluorophenyl-2-Pyridinecarbothioamide)Osmium(II), PDB code: 4j8w:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4j8w

Go back to Fluorine Binding Sites List in 4j8w
Fluorine binding site 1 out of 3 in the X-Ray Structure of NCP145 with Chlorido(Eta-6-P-Cymene)(N- Fluorophenyl-2-Pyridinecarbothioamide)Osmium(II)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of NCP145 with Chlorido(Eta-6-P-Cymene)(N- Fluorophenyl-2-Pyridinecarbothioamide)Osmium(II) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1102

b:0.2
occ:1.00
F1 D:1MK1102 0.0 0.2 1.0
C10 D:1MK1102 1.4 0.8 1.0
C9 D:1MK1102 2.3 0.7 1.0
C11 D:1MK1102 2.4 0.8 1.0
CB B:MET84 3.2 43.7 1.0
CG B:MET84 3.4 45.6 1.0
OH B:TYR88 3.6 50.5 1.0
C8 D:1MK1102 3.6 0.5 1.0
CE1 B:TYR88 3.6 47.0 1.0
C12 D:1MK1102 3.7 0.4 1.0
CZ B:TYR88 4.0 48.8 1.0
O D:TYR80 4.1 58.3 1.0
C7 D:1MK1102 4.1 0.2 1.0
CA B:MET84 4.7 43.5 1.0
CD1 B:TYR88 4.7 45.7 1.0
CE B:MET84 4.8 51.0 1.0
SD B:MET84 4.9 51.4 1.0

Fluorine binding site 2 out of 3 in 4j8w

Go back to Fluorine Binding Sites List in 4j8w
Fluorine binding site 2 out of 3 in the X-Ray Structure of NCP145 with Chlorido(Eta-6-P-Cymene)(N- Fluorophenyl-2-Pyridinecarbothioamide)Osmium(II)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structure of NCP145 with Chlorido(Eta-6-P-Cymene)(N- Fluorophenyl-2-Pyridinecarbothioamide)Osmium(II) within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F203

b:0.8
occ:1.00
F1 H:1MK203 0.0 0.8 1.0
C10 H:1MK203 1.4 0.3 1.0
C9 H:1MK203 2.4 0.1 1.0
C11 H:1MK203 2.4 0.2 1.0
OE1 G:GLU92 2.6 54.6 1.0
CD1 H:LEU103 3.2 50.0 1.0
CD G:GLU92 3.6 52.5 1.0
C8 H:1MK203 3.6 0.8 1.0
C12 H:1MK203 3.7 0.9 1.0
CB G:GLU92 3.7 46.2 1.0
CG H:LEU103 3.9 51.2 1.0
N H:LEU103 4.0 50.7 1.0
OE2 G:GLU61 4.0 57.2 1.0
CB H:LEU103 4.1 50.7 1.0
CD2 H:LEU103 4.1 50.6 1.0
C7 H:1MK203 4.1 0.7 1.0
CA H:LEU103 4.1 50.8 1.0
CG G:GLU92 4.1 48.4 1.0
CB H:GLU102 4.3 51.4 1.0
OD2 G:ASP90 4.4 49.9 1.0
C H:GLU102 4.5 50.8 1.0
OE2 G:GLU92 4.6 54.5 1.0
CD G:GLU61 4.8 54.9 1.0
OD1 G:ASP90 4.9 52.5 1.0

Fluorine binding site 3 out of 3 in 4j8w

Go back to Fluorine Binding Sites List in 4j8w
Fluorine binding site 3 out of 3 in the X-Ray Structure of NCP145 with Chlorido(Eta-6-P-Cymene)(N- Fluorophenyl-2-Pyridinecarbothioamide)Osmium(II)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of X-Ray Structure of NCP145 with Chlorido(Eta-6-P-Cymene)(N- Fluorophenyl-2-Pyridinecarbothioamide)Osmium(II) within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F204

b:0.9
occ:1.00
F1 H:1MK204 0.0 0.9 1.0
C10 H:1MK204 1.4 0.8 1.0
C9 H:1MK204 2.3 0.6 1.0
C11 H:1MK204 2.4 0.6 1.0
CG F:MET84 3.4 40.4 1.0
C8 H:1MK204 3.6 0.4 1.0
C12 H:1MK204 3.7 0.6 1.0
C7 H:1MK204 4.1 0.2 1.0
SD F:MET84 4.2 45.8 1.0
CB F:MET84 4.7 37.6 1.0
CE F:MET84 5.0 45.4 1.0

Reference:

S.M.Meier, M.Hanif, Z.Adhireksan, V.Pichler, M.Novak, E.Jirkovsky, M.A.Jakupec, V.B.Arion, C.A.Davey, B.K.Keppler, C.G.Hartinger. Novel Metal(II) Arene 2-Pyridinecarbothioamides: A Rationale to Orally Active Organometallic Anticancer Agents Chem Sci V. 4 1837 2013.
ISSN: ISSN 2041-6520
DOI: 10.1039/C3SC22294B
Page generated: Mon Jul 14 22:32:42 2025

Last articles

Mg in 5BTL
Mg in 5BTM
Mg in 5BTI
Mg in 5BTG
Mg in 5BTF
Mg in 5BTD
Mg in 5BTC
Mg in 5BTA
Mg in 5BON
Mg in 5BSU
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy