Fluorine in PDB 3q5k: Crystal Structure of the Amino-Terminal Domain of HSP90 From Leishmania Major, LMJF33.0312:M1-K213 in the Presence of An Inhibitor

The structure of Crystal Structure of the Amino-Terminal Domain of HSP90 From Leishmania Major, LMJF33.0312:M1-K213 in the Presence of An Inhibitor, PDB code: 3q5k was solved by A.K.Wernimont, W.Tempel, Y.H.Lin, A.Hutchinson, F.Mackenzie, A.Fairlamb, D.Cossar, Y.Zhao, M.Schapira, C.H.Arrowsmith, A.M.Edwards, C.Bountra, J.Weigelt, M.A.J.Ferguson, R.Hui, J.C.Pizarro, T.Hills, Structuralgenomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.98 / 2.35
Space group	P 62 2 2
Cell size a, b, c (Å), α, β, γ (°)	73.258, 73.258, 213.604, 90.00, 90.00, 120.00
R / Rfree (%)	24.2 / 26.1

The binding sites of Fluorine atom in the Crystal Structure of the Amino-Terminal Domain of HSP90 From Leishmania Major, LMJF33.0312:M1-K213 in the Presence of An Inhibitor (pdb code 3q5k). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of the Amino-Terminal Domain of HSP90 From Leishmania Major, LMJF33.0312:M1-K213 in the Presence of An Inhibitor, PDB code: 3q5k:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of the Amino-Terminal Domain of HSP90 From Leishmania Major, LMJF33.0312:M1-K213 in the Presence of An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Amino-Terminal Domain of HSP90 From Leishmania Major, LMJF33.0312:M1-K213 in the Presence of An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F214 b:69.2 occ:1.00 FAG A:D1U214 0.0 69.2 1.0 CBD A:D1U214 1.3 71.4 1.0 FAH A:D1U214 2.1 69.4 1.0 FAI A:D1U214 2.2 75.2 1.0 CAZ A:D1U214 2.3 76.9 1.0 OAF A:D1U214 2.9 55.1 1.0 CBA A:D1U214 3.0 51.1 1.0 CB A:ALA96 3.0 0.3 1.0 O A:ASN91 3.3 88.7 1.0 CAU A:D1U214 3.4 57.3 1.0 NAQ A:D1U214 3.4 65.5 1.0 CA A:ALA96 3.7 0.6 1.0 CD1 A:LEU92 3.8 92.9 1.0 N A:ALA96 3.9 0.5 1.0 CB A:LEU92 3.9 88.2 1.0 C A:ASN91 3.9 90.0 1.0 CG A:LEU92 4.0 92.2 1.0 CAY A:D1U214 4.2 51.0 1.0 NBB A:D1U214 4.3 52.7 1.0 N A:LEU92 4.5 87.9 1.0 CE2 A:TYR124 4.6 53.1 1.0 CG1 A:VAL121 4.7 57.1 1.0 CA A:LEU92 4.7 88.6 1.0 O A:GLY120 4.7 62.2 1.0 C A:ILE95 4.7 0.9 1.0 CA A:ASN91 4.8 85.2 1.0 CB A:ASN91 4.8 80.7 1.0 CAO A:D1U214 4.9 54.8 1.0 CB A:ILE95 4.9 0.7 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of the Amino-Terminal Domain of HSP90 From Leishmania Major, LMJF33.0312:M1-K213 in the Presence of An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Amino-Terminal Domain of HSP90 From Leishmania Major, LMJF33.0312:M1-K213 in the Presence of An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F214 b:69.4 occ:1.00 FAH A:D1U214 0.0 69.4 1.0 CBD A:D1U214 1.3 71.4 1.0 FAG A:D1U214 2.1 69.2 1.0 FAI A:D1U214 2.2 75.2 1.0 CAZ A:D1U214 2.2 76.9 1.0 NAQ A:D1U214 2.6 65.5 1.0 O A:GLY120 2.8 62.2 1.0 O A:HOH215 3.4 48.6 1.0 CBA A:D1U214 3.6 51.1 1.0 CD1 A:LEU92 3.6 92.9 1.0 NBB A:D1U214 3.8 52.7 1.0 C A:GLY120 3.9 62.6 1.0 CA A:VAL121 4.3 54.5 1.0 CAY A:D1U214 4.3 51.0 1.0 CG1 A:VAL121 4.3 57.1 1.0 OAF A:D1U214 4.5 55.1 1.0 CG A:LEU92 4.5 92.2 1.0 CAU A:D1U214 4.5 57.3 1.0 N A:VAL121 4.5 56.8 1.0 CB A:ALA96 4.6 0.3 1.0 CB A:LEU92 4.7 88.2 1.0 CA A:ALA96 4.8 0.6 1.0 CAV A:D1U214 4.8 49.0 1.0 N A:ALA96 4.8 0.5 1.0 CB A:VAL121 4.8 57.4 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of the Amino-Terminal Domain of HSP90 From Leishmania Major, LMJF33.0312:M1-K213 in the Presence of An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Amino-Terminal Domain of HSP90 From Leishmania Major, LMJF33.0312:M1-K213 in the Presence of An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F214 b:75.2 occ:1.00 FAI A:D1U214 0.0 75.2 1.0 CBD A:D1U214 1.3 71.4 1.0 FAH A:D1U214 2.2 69.4 1.0 FAG A:D1U214 2.2 69.2 1.0 CAZ A:D1U214 2.3 76.9 1.0 CBA A:D1U214 3.1 51.1 1.0 CE2 A:TYR124 3.3 53.1 1.0 NAQ A:D1U214 3.3 65.5 1.0 OAF A:D1U214 3.4 55.1 1.0 CG1 A:VAL121 3.5 57.1 1.0 CA A:VAL121 3.6 54.5 1.0 CAU A:D1U214 3.7 57.3 1.0 CD2 A:TYR124 3.7 53.0 1.0 CB A:VAL121 3.8 57.4 1.0 O A:GLY120 3.8 62.2 1.0 O A:HOH215 3.9 48.6 1.0 CB A:ALA96 3.9 0.3 1.0 NBB A:D1U214 4.2 52.7 1.0 CAY A:D1U214 4.3 51.0 1.0 C A:VAL121 4.4 57.2 1.0 CA A:ALA96 4.4 0.6 1.0 CZ A:TYR124 4.4 59.2 1.0 N A:VAL121 4.5 56.8 1.0 CB A:PHE123 4.5 49.6 1.0 O A:VAL121 4.6 57.0 1.0 C A:GLY120 4.6 62.6 1.0 OH A:TYR124 4.7 54.2 1.0 CD2 A:PHE123 4.8 51.2 1.0

A.K.Wernimont, W.Tempel, Y.H.Lin, A.Hutchinson, F.Mackenzie, A.Fairlamb, D.Cossar, Y.Zhao, M.Schapira, C.H.Arrowsmith, A.M.Edwards, C.Bountra, J.Weigelt, M.A.J.Ferguson, R.Hui, J.C.Pizarro, T.Hills. Crystal Structure of the Amino-Terminal Domain of HSP90 From Leishmania Major, LMJF33.0312:M1-K213 in the Presence of An Inhibitor To Be Published.