Fluorine in PDB 4iyn: Structure of Mitochondrial HSP90 (TRAP1) with Adp-ALF4-

The structure of Structure of Mitochondrial HSP90 (TRAP1) with Adp-ALF4-, PDB code: 4iyn was solved by J.R.Partridge, L.A.Lavery, D.A.Agard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.81 / 2.31
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	178.896, 96.597, 125.901, 90.00, 134.26, 90.00
R / Rfree (%)	19.1 / 23.1

The structure of Structure of Mitochondrial HSP90 (TRAP1) with Adp-ALF4- also contains other interesting chemical elements:

Cobalt	(Co)	4 atoms
Magnesium	(Mg)	2 atoms
Aluminium	(Al)	2 atoms

The binding sites of Fluorine atom in the Structure of Mitochondrial HSP90 (TRAP1) with Adp-ALF4- (pdb code 4iyn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Structure of Mitochondrial HSP90 (TRAP1) with Adp-ALF4-, PDB code: 4iyn:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in the Structure of Mitochondrial HSP90 (TRAP1) with Adp-ALF4-


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Mitochondrial HSP90 (TRAP1) with Adp-ALF4- within 5.0Å range: probe atom residue distance (Å) B Occ A:F803 b:33.9 occ:1.00 F1 A:ALF803 0.0 33.9 1.0 AL A:ALF803 1.8 33.0 1.0 MG A:MG804 2.3 37.1 1.0 O1B A:ADP802 2.4 33.2 1.0 F4 A:ALF803 2.4 31.6 1.0 O A:HOH1025 2.4 31.3 1.0 F3 A:ALF803 2.6 29.4 1.0 O A:HOH994 3.0 27.6 1.0 O2B A:ADP802 3.0 36.4 1.0 O A:HOH964 3.1 44.3 1.0 PB A:ADP802 3.2 39.6 1.0 CA A:GLY214 3.2 38.4 1.0 NH2 A:ARG417 3.4 42.1 1.0 F2 A:ALF803 3.6 32.5 1.0 NE A:ARG417 3.8 41.7 1.0 O A:HOH995 3.8 33.4 1.0 OE1 A:GLU130 3.9 39.2 1.0 CZ A:ARG417 3.9 41.0 1.0 N A:GLN215 3.9 47.3 1.0 N A:GLY214 4.1 37.8 1.0 C A:GLY214 4.1 38.1 1.0 O1A A:ADP802 4.2 27.0 1.0 O3A A:ADP802 4.3 30.6 1.0 O3B A:ADP802 4.4 39.1 1.0 O A:ILE213 4.5 35.4 1.0 OD1 A:ASN134 4.5 35.1 1.0 C A:ILE213 4.5 35.7 1.0 CG2 A:ILE213 4.7 35.6 1.0 NH1 A:ARG417 4.9 38.3 1.0 CD A:ARG417 4.9 40.1 1.0 PA A:ADP802 5.0 36.8 1.0 N A:PHE216 5.0 36.8 1.0

Fluorine binding site 2 out of 8 in the Structure of Mitochondrial HSP90 (TRAP1) with Adp-ALF4-


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Mitochondrial HSP90 (TRAP1) with Adp-ALF4- within 5.0Å range: probe atom residue distance (Å) B Occ A:F803 b:32.5 occ:1.00 F2 A:ALF803 0.0 32.5 1.0 AL A:ALF803 1.8 33.0 1.0 F3 A:ALF803 2.5 29.4 1.0 F4 A:ALF803 2.6 31.6 1.0 O1B A:ADP802 2.7 33.2 1.0 N A:GLY219 2.7 37.9 1.0 N A:VAL218 2.7 37.9 1.0 O A:HOH994 2.8 27.6 1.0 N A:GLY217 3.1 38.3 1.0 CG2 A:VAL218 3.4 34.8 1.0 CA A:VAL218 3.5 38.3 1.0 C A:VAL218 3.5 37.1 1.0 CB A:PHE216 3.5 36.8 1.0 F1 A:ALF803 3.6 33.9 1.0 CA A:GLY219 3.6 36.4 1.0 O3A A:ADP802 3.6 30.6 1.0 C A:PHE216 3.7 39.3 1.0 C A:GLY217 3.7 42.2 1.0 O A:HOH957 3.7 32.8 1.0 PB A:ADP802 3.8 39.6 1.0 CA A:GLY217 3.8 40.9 1.0 CA A:PHE216 3.9 37.6 1.0 N A:PHE216 3.9 36.8 1.0 CB A:VAL218 4.0 38.0 1.0 MG A:MG804 4.3 37.1 1.0 PA A:ADP802 4.4 36.8 1.0 O2A A:ADP802 4.4 34.6 1.0 O1A A:ADP802 4.5 27.0 1.0 O A:PHE216 4.5 41.0 1.0 CG A:PHE216 4.6 35.6 1.0 CD2 A:PHE216 4.6 34.6 1.0 O A:VAL218 4.6 37.6 1.0 O2B A:ADP802 4.6 36.4 1.0 OE1 A:GLU130 4.6 39.2 1.0 CG1 A:VAL218 4.8 39.6 1.0 O A:GLY217 4.9 45.0 1.0 O3B A:ADP802 4.9 39.1 1.0 C A:GLY219 4.9 38.1 1.0 C A:GLN215 5.0 48.8 1.0

Fluorine binding site 3 out of 8 in the Structure of Mitochondrial HSP90 (TRAP1) with Adp-ALF4-


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Mitochondrial HSP90 (TRAP1) with Adp-ALF4- within 5.0Å range: probe atom residue distance (Å) B Occ A:F803 b:29.4 occ:1.00 F3 A:ALF803 0.0 29.4 1.0 AL A:ALF803 1.8 33.0 1.0 F2 A:ALF803 2.5 32.5 1.0 O1B A:ADP802 2.5 33.2 1.0 F1 A:ALF803 2.6 33.9 1.0 N A:PHE216 2.8 36.8 1.0 NH2 A:ARG417 2.9 42.1 1.0 O A:HOH994 2.9 27.6 1.0 N A:GLN215 3.2 47.3 1.0 CD2 A:PHE216 3.4 34.6 1.0 CB A:PHE216 3.4 36.8 1.0 NE A:ARG417 3.4 41.7 1.0 CA A:PHE216 3.6 37.6 1.0 F4 A:ALF803 3.6 31.6 1.0 CZ A:ARG417 3.6 41.0 1.0 CG A:PHE216 3.7 35.6 1.0 C A:GLN215 3.7 48.8 1.0 CA A:GLN215 3.9 47.9 1.0 N A:GLY217 3.9 38.3 1.0 PB A:ADP802 4.0 39.6 1.0 CB A:GLN215 4.1 47.0 1.0 C A:GLY214 4.2 38.1 1.0 C A:PHE216 4.2 39.3 1.0 CA A:GLY214 4.3 38.4 1.0 O A:HOH957 4.3 32.8 1.0 CE2 A:PHE216 4.4 34.1 1.0 MG A:MG804 4.6 37.1 1.0 CD A:ARG417 4.7 40.1 1.0 O2B A:ADP802 4.7 36.4 1.0 O3A A:ADP802 4.8 30.6 1.0 O A:GLN215 4.8 49.5 1.0 O A:HOH964 4.9 44.3 1.0 O3B A:ADP802 4.9 39.1 1.0 CD1 A:PHE216 4.9 35.4 1.0 NH1 A:ARG417 4.9 38.3 1.0 N A:VAL218 5.0 37.9 1.0 CG A:GLN215 5.0 47.4 1.0

Fluorine binding site 4 out of 8 in the Structure of Mitochondrial HSP90 (TRAP1) with Adp-ALF4-


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Mitochondrial HSP90 (TRAP1) with Adp-ALF4- within 5.0Å range: probe atom residue distance (Å) B Occ A:F803 b:31.6 occ:1.00 F4 A:ALF803 0.0 31.6 1.0 AL A:ALF803 1.8 33.0 1.0 MG A:MG804 1.9 37.1 1.0 O1A A:ADP802 2.4 27.0 1.0 F1 A:ALF803 2.4 33.9 1.0 O1B A:ADP802 2.5 33.2 1.0 F2 A:ALF803 2.6 32.5 1.0 O A:HOH995 2.7 33.4 1.0 O2B A:ADP802 2.8 36.4 1.0 N A:GLY219 2.9 37.9 1.0 PB A:ADP802 2.9 39.6 1.0 O A:HOH994 2.9 27.6 1.0 O3A A:ADP802 3.0 30.6 1.0 CA A:GLY219 3.0 36.4 1.0 PA A:ADP802 3.1 36.8 1.0 OE1 A:GLU130 3.3 39.2 1.0 O A:HOH1025 3.6 31.3 1.0 F3 A:ALF803 3.6 29.4 1.0 O2A A:ADP802 3.8 34.6 1.0 C A:GLY219 3.9 38.1 1.0 OD1 A:ASN134 3.9 35.1 1.0 N A:PHE220 4.0 33.5 1.0 C A:VAL218 4.2 37.1 1.0 O A:HOH964 4.2 44.3 1.0 N A:VAL218 4.2 37.9 1.0 O3B A:ADP802 4.4 39.1 1.0 O5' A:ADP802 4.5 30.6 1.0 CD A:GLU130 4.5 38.7 1.0 N A:GLY217 4.7 38.3 1.0 CA A:VAL218 4.8 38.3 1.0 CG A:ASN134 4.8 36.8 1.0 ND2 A:ASN134 4.8 37.3 1.0 O A:GLY219 4.9 37.8 1.0 C A:GLY217 5.0 42.2 1.0 CA A:GLY217 5.0 40.9 1.0

Fluorine binding site 5 out of 8 in the Structure of Mitochondrial HSP90 (TRAP1) with Adp-ALF4-


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Mitochondrial HSP90 (TRAP1) with Adp-ALF4- within 5.0Å range: probe atom residue distance (Å) B Occ B:F804 b:50.6 occ:0.86 F1 B:ALF804 0.0 50.6 0.9 AL B:ALF804 1.8 50.1 0.9 F4 B:ALF804 2.5 46.9 0.9 F3 B:ALF804 2.6 50.1 0.9 O1B B:ADP803 2.6 59.1 1.0 NH2 B:ARG417 2.8 56.6 1.0 N B:PHE216 2.9 48.0 1.0 O B:HOH1036 2.9 44.9 1.0 CB B:PHE216 3.3 48.0 1.0 N B:GLN215 3.3 58.1 1.0 CD2 B:PHE216 3.5 47.5 1.0 NE B:ARG417 3.5 55.3 1.0 CZ B:ARG417 3.6 55.1 1.0 CA B:PHE216 3.6 48.5 1.0 F2 B:ALF804 3.6 51.6 0.9 CG B:PHE216 3.7 47.7 1.0 C B:GLN215 3.9 59.1 1.0 CG B:GLN215 4.0 59.0 1.0 CA B:GLN215 4.0 58.8 1.0 PB B:ADP803 4.1 47.0 1.0 N B:GLY217 4.1 51.5 1.0 CA B:GLY214 4.1 48.2 1.0 C B:GLY214 4.2 48.4 1.0 C B:PHE216 4.3 49.4 1.0 O B:HOH983 4.5 50.3 1.0 CE2 B:PHE216 4.5 47.6 1.0 CB B:GLN215 4.6 59.1 1.0 O2B B:ADP803 4.7 41.0 1.0 O3A B:ADP803 4.8 56.7 1.0 O B:HOH931 4.8 44.7 1.0 CD B:ARG417 4.8 54.1 1.0 NH1 B:ARG417 4.8 53.5 1.0 MG B:MG805 4.9 52.5 1.0 CD1 B:PHE216 4.9 47.8 1.0 O B:HOH1049 5.0 58.2 1.0 O B:ILE213 5.0 47.5 1.0

Fluorine binding site 6 out of 8 in the Structure of Mitochondrial HSP90 (TRAP1) with Adp-ALF4-


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of Mitochondrial HSP90 (TRAP1) with Adp-ALF4- within 5.0Å range: probe atom residue distance (Å) B Occ B:F804 b:51.6 occ:0.86 F2 B:ALF804 0.0 51.6 0.9 AL B:ALF804 1.8 50.1 0.9 MG B:MG805 1.8 52.5 1.0 O1A B:ADP803 2.5 44.6 1.0 F3 B:ALF804 2.5 50.1 0.9 O2B B:ADP803 2.5 41.0 1.0 O1B B:ADP803 2.6 59.1 1.0 F4 B:ALF804 2.6 46.9 0.9 O B:HOH1036 2.8 44.9 1.0 O B:HOH917 2.8 48.7 1.0 PB B:ADP803 2.8 47.0 1.0 O3A B:ADP803 2.9 56.7 1.0 CA B:GLY219 3.1 38.0 1.0 N B:GLY219 3.1 38.0 1.0 PA B:ADP803 3.2 44.8 1.0 O B:HOH1049 3.3 58.2 1.0 OE1 B:GLU130 3.3 48.6 1.0 F1 B:ALF804 3.6 50.6 0.9 OD1 B:ASN134 3.9 49.6 1.0 C B:GLY219 4.0 39.3 1.0 O2A B:ADP803 4.1 52.9 1.0 O B:HOH931 4.1 44.7 1.0 N B:PHE220 4.2 49.2 1.0 O3B B:ADP803 4.3 48.5 1.0 C B:VAL218 4.4 45.3 1.0 N B:VAL218 4.5 45.2 1.0 O5' B:ADP803 4.6 44.5 1.0 CD B:GLU130 4.6 48.8 1.0 CG B:ASN134 4.8 50.2 1.0 N B:GLY217 4.8 51.5 1.0 ND2 B:ASN134 4.8 50.1 1.0 O B:HOH983 4.8 50.3 1.0 CA B:GLY214 4.9 48.2 1.0

Fluorine binding site 7 out of 8 in the Structure of Mitochondrial HSP90 (TRAP1) with Adp-ALF4-


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of Mitochondrial HSP90 (TRAP1) with Adp-ALF4- within 5.0Å range: probe atom residue distance (Å) B Occ B:F804 b:50.1 occ:0.86 F3 B:ALF804 0.0 50.1 0.9 AL B:ALF804 1.8 50.1 0.9 O B:HOH1049 2.4 58.2 1.0 F2 B:ALF804 2.5 51.6 0.9 F1 B:ALF804 2.6 50.6 0.9 O1B B:ADP803 2.7 59.1 1.0 O B:HOH1036 2.8 44.9 1.0 O B:HOH931 2.9 44.7 1.0 MG B:MG805 2.9 52.5 1.0 NH2 B:ARG417 3.0 56.6 1.0 CA B:GLY214 3.1 48.2 1.0 O2B B:ADP803 3.3 41.0 1.0 CZ B:ARG417 3.5 55.1 1.0 NE B:ARG417 3.5 55.3 1.0 F4 B:ALF804 3.6 46.9 0.9 PB B:ADP803 3.6 47.0 1.0 N B:GLY214 3.9 47.8 1.0 OE1 B:GLU130 3.9 48.6 1.0 N B:GLN215 4.0 58.1 1.0 C B:GLY214 4.1 48.4 1.0 O B:HOH917 4.1 48.7 1.0 O B:ILE213 4.2 47.5 1.0 C B:ILE213 4.3 48.0 1.0 CG2 B:ILE213 4.4 47.9 1.0 NH1 B:ARG417 4.6 53.5 1.0 O3A B:ADP803 4.6 56.7 1.0 O1A B:ADP803 4.7 44.6 1.0 CD B:ARG417 4.7 54.1 1.0 O3B B:ADP803 4.9 48.5 1.0 CD B:GLU130 4.9 48.8 1.0 OD1 B:ASN134 5.0 49.6 1.0

Fluorine binding site 8 out of 8 in the Structure of Mitochondrial HSP90 (TRAP1) with Adp-ALF4-


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of Mitochondrial HSP90 (TRAP1) with Adp-ALF4- within 5.0Å range: probe atom residue distance (Å) B Occ B:F804 b:46.9 occ:0.86 F4 B:ALF804 0.0 46.9 0.9 AL B:ALF804 1.8 50.1 0.9 O1B B:ADP803 2.4 59.1 1.0 F1 B:ALF804 2.5 50.6 0.9 F2 B:ALF804 2.6 51.6 0.9 O B:HOH1036 2.8 44.9 1.0 N B:VAL218 2.8 45.2 1.0 N B:GLY219 2.8 38.0 1.0 N B:GLY217 3.0 51.5 1.0 O3A B:ADP803 3.2 56.7 1.0 CB B:PHE216 3.4 48.0 1.0 PB B:ADP803 3.5 47.0 1.0 F3 B:ALF804 3.6 50.1 0.9 C B:PHE216 3.6 49.4 1.0 CA B:GLY219 3.6 38.0 1.0 CA B:VAL218 3.6 45.0 1.0 C B:VAL218 3.7 45.3 1.0 C B:GLY217 3.7 53.3 1.0 CA B:GLY217 3.7 52.9 1.0 CA B:PHE216 3.8 48.5 1.0 N B:PHE216 3.9 48.0 1.0 CG2 B:VAL218 3.9 44.6 1.0 O B:HOH983 4.0 50.3 1.0 PA B:ADP803 4.1 44.8 1.0 O2B B:ADP803 4.2 41.0 1.0 O1A B:ADP803 4.3 44.6 1.0 CB B:VAL218 4.3 45.7 1.0 O2A B:ADP803 4.3 52.9 1.0 MG B:MG805 4.4 52.5 1.0 O B:PHE216 4.5 50.3 1.0 CG B:PHE216 4.6 47.7 1.0 O3B B:ADP803 4.6 48.5 1.0 OE1 B:GLU130 4.6 48.6 1.0 CD2 B:PHE216 4.7 47.5 1.0 CG1 B:VAL218 4.8 46.0 1.0 O B:VAL218 4.8 45.8 1.0 O B:GLY217 4.8 54.3 1.0 C B:GLN215 5.0 59.1 1.0 C B:GLY219 5.0 39.3 1.0

L.A.Lavery, J.R.Partridge, T.A.Ramelot, D.Elnatan, M.A.Kennedy, D.A.Agard. Structural Asymmetry in the Closed State of Mitochondrial HSP90 (TRAP1) Supports A Two-Step Atp Hydrolysis Mechanism. Mol.Cell V. 53 330 2014.
ISSN: ISSN 1097-2765
PubMed: 24462206
DOI: 10.1016/J.MOLCEL.2013.12.023