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Fluorine in PDB 4pes: Crystal Structure of Insulin Degrading Enzyme Complexed with Inhibitor Tert-Butyl [(2S)-2-(2,5-Difluorophenyl)-3-(Quinolin-3-Yl) Propyl]Carbamate

Enzymatic activity of Crystal Structure of Insulin Degrading Enzyme Complexed with Inhibitor Tert-Butyl [(2S)-2-(2,5-Difluorophenyl)-3-(Quinolin-3-Yl) Propyl]Carbamate

All present enzymatic activity of Crystal Structure of Insulin Degrading Enzyme Complexed with Inhibitor Tert-Butyl [(2S)-2-(2,5-Difluorophenyl)-3-(Quinolin-3-Yl) Propyl]Carbamate:
3.4.24.56;

Protein crystallography data

The structure of Crystal Structure of Insulin Degrading Enzyme Complexed with Inhibitor Tert-Butyl [(2S)-2-(2,5-Difluorophenyl)-3-(Quinolin-3-Yl) Propyl]Carbamate, PDB code: 4pes was solved by Y.Wang, S.Guo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 122.69 / 2.21
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 78.754, 116.087, 123.923, 90.00, 98.09, 90.00
R / Rfree (%) 20.9 / 25.6

Other elements in 4pes:

The structure of Crystal Structure of Insulin Degrading Enzyme Complexed with Inhibitor Tert-Butyl [(2S)-2-(2,5-Difluorophenyl)-3-(Quinolin-3-Yl) Propyl]Carbamate also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Insulin Degrading Enzyme Complexed with Inhibitor Tert-Butyl [(2S)-2-(2,5-Difluorophenyl)-3-(Quinolin-3-Yl) Propyl]Carbamate (pdb code 4pes). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Insulin Degrading Enzyme Complexed with Inhibitor Tert-Butyl [(2S)-2-(2,5-Difluorophenyl)-3-(Quinolin-3-Yl) Propyl]Carbamate, PDB code: 4pes:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4pes

Go back to Fluorine Binding Sites List in 4pes
Fluorine binding site 1 out of 4 in the Crystal Structure of Insulin Degrading Enzyme Complexed with Inhibitor Tert-Butyl [(2S)-2-(2,5-Difluorophenyl)-3-(Quinolin-3-Yl) Propyl]Carbamate


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 Insulin Degrading Enzyme Complexed with Inhibitor Tert-Butyl [(2S)-2-(2,5-Difluorophenyl)-3-(Quinolin-3-Yl) Propyl]Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:50.3
occ:1.00
 F15 A:2PJ1101 0.0 50.3 1.0
C14 A:2PJ1101 1.3 43.8 1.0
C16 A:2PJ1101 2.3 45.1 1.0
C13 A:2PJ1101 2.4 42.3 1.0
C12 A:2PJ1101 3.0 41.4 1.0
C21 A:2PJ1101 3.1 34.6 1.0
C1 A:2PJ1101 3.1 38.4 1.0
CB A:LEU201 3.4 32.2 1.0
O25 A:2PJ1101 3.5 44.4 1.0
C17 A:2PJ1101 3.6 44.8 1.0
C19 A:2PJ1101 3.6 39.5 1.0
C28 A:2PJ1101 3.6 45.6 1.0
CD1 A:LEU201 3.6 38.8 1.0
OH A:TYR314 3.9 37.1 1.0
CE1 A:TYR314 4.0 31.1 1.0
CZ A:TYR314 4.0 30.3 1.0
N22 A:2PJ1101 4.0 40.3 1.0
C18 A:2PJ1101 4.1 43.1 1.0
C26 A:2PJ1101 4.1 50.9 1.0
CG A:LEU201 4.1 38.3 1.0
C23 A:2PJ1101 4.3 41.6 1.0
O A:ALA198 4.5 34.3 1.0
C27 A:2PJ1101 4.5 50.7 1.0
C2 A:2PJ1101 4.5 39.0 1.0
CA A:LEU201 4.6 31.6 1.0
C A:LEU201 4.7 31.2 1.0
CE2 A:TYR314 4.7 30.1 1.0
CD1 A:TYR314 4.8 32.8 1.0
N A:PHE202 4.8 30.4 1.0
CA A:ALA198 5.0 36.2 1.0

Fluorine binding site 2 out of 4 in 4pes

Go back to Fluorine Binding Sites List in 4pes
Fluorine binding site 2 out of 4 in the Crystal Structure of Insulin Degrading Enzyme Complexed with Inhibitor Tert-Butyl [(2S)-2-(2,5-Difluorophenyl)-3-(Quinolin-3-Yl) Propyl]Carbamate


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 Insulin Degrading Enzyme Complexed with Inhibitor Tert-Butyl [(2S)-2-(2,5-Difluorophenyl)-3-(Quinolin-3-Yl) Propyl]Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:42.4
occ:1.00
 F20 A:2PJ1101 0.0 42.4 1.0
C18 A:2PJ1101 1.3 43.1 1.0
C19 A:2PJ1101 2.3 39.5 1.0
C17 A:2PJ1101 2.4 44.8 1.0
ND2 A:ASN376 2.9 25.6 1.0
C13 A:2PJ1101 3.6 42.3 1.0
C16 A:2PJ1101 3.6 45.1 1.0
CD1 A:ILE374 4.0 36.5 1.0
C14 A:2PJ1101 4.0 43.8 1.0
C27 A:2PJ1101 4.2 50.7 1.0
CG A:ASN376 4.2 31.0 1.0
CD A:LYS364 4.4 46.5 1.0
CG1 A:ILE374 4.5 30.9 1.0
O A:HOH1287 4.7 43.1 1.0
C12 A:2PJ1101 4.8 41.4 1.0
CG2 A:ILE374 4.9 28.0 1.0
OD1 A:ASN376 4.9 26.5 1.0
CB A:ILE374 4.9 30.4 1.0
CE A:LYS364 5.0 51.4 1.0

Fluorine binding site 3 out of 4 in 4pes

Go back to Fluorine Binding Sites List in 4pes
Fluorine binding site 3 out of 4 in the Crystal Structure of Insulin Degrading Enzyme Complexed with Inhibitor Tert-Butyl [(2S)-2-(2,5-Difluorophenyl)-3-(Quinolin-3-Yl) Propyl]Carbamate


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 Insulin Degrading Enzyme Complexed with Inhibitor Tert-Butyl [(2S)-2-(2,5-Difluorophenyl)-3-(Quinolin-3-Yl) Propyl]Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1101

b:66.9
occ:1.00
 F15 B:2PJ1101 0.0 66.9 1.0
C14 B:2PJ1101 1.3 66.2 1.0
C16 B:2PJ1101 2.3 66.2 1.0
C13 B:2PJ1101 2.4 64.1 1.0
C12 B:2PJ1101 3.0 63.1 1.0
C1 B:2PJ1101 3.0 60.0 1.0
C21 B:2PJ1101 3.4 60.6 1.0
CD1 B:LEU201 3.4 45.0 1.0
CB B:LEU201 3.6 42.1 1.0
C17 B:2PJ1101 3.6 65.6 1.0
C19 B:2PJ1101 3.6 62.7 1.0
OH B:TYR314 3.7 42.2 1.0
CZ B:TYR314 3.7 42.0 1.0
CE1 B:TYR314 3.7 40.9 1.0
O25 B:2PJ1101 3.8 60.6 1.0
C28 B:2PJ1101 3.9 62.1 1.0
C18 B:2PJ1101 4.1 64.9 1.0
CG B:LEU201 4.1 46.3 1.0
N22 B:2PJ1101 4.4 61.6 1.0
CE2 B:TYR314 4.4 42.5 1.0
CD1 B:TYR314 4.4 39.5 1.0
C26 B:2PJ1101 4.5 62.5 1.0
C2 B:2PJ1101 4.5 60.4 1.0
C23 B:2PJ1101 4.6 62.9 1.0
O B:ALA198 4.8 47.8 1.0
CA B:ALA198 4.9 45.6 1.0
CA B:LEU201 4.9 42.7 1.0
C27 B:2PJ1101 5.0 59.9 1.0

Fluorine binding site 4 out of 4 in 4pes

Go back to Fluorine Binding Sites List in 4pes
Fluorine binding site 4 out of 4 in the Crystal Structure of Insulin Degrading Enzyme Complexed with Inhibitor Tert-Butyl [(2S)-2-(2,5-Difluorophenyl)-3-(Quinolin-3-Yl) Propyl]Carbamate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Insulin Degrading Enzyme Complexed with Inhibitor Tert-Butyl [(2S)-2-(2,5-Difluorophenyl)-3-(Quinolin-3-Yl) Propyl]Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1101

b:69.7
occ:1.00
 F20 B:2PJ1101 0.0 69.7 1.0
C18 B:2PJ1101 1.3 64.9 1.0
C19 B:2PJ1101 2.3 62.7 1.0
C17 B:2PJ1101 2.4 65.6 1.0
ND2 B:ASN376 3.3 42.8 1.0
C13 B:2PJ1101 3.6 64.1 1.0
C16 B:2PJ1101 3.6 66.2 1.0
CD B:LYS364 3.8 52.2 1.0
CD1 B:ILE374 3.9 36.2 1.0
O B:HOH1406 4.0 43.1 1.0
C14 B:2PJ1101 4.1 66.2 1.0
C27 B:2PJ1101 4.1 59.9 1.0
CG1 B:ILE374 4.3 33.3 1.0
O B:HOH1421 4.4 40.0 1.0
CG2 B:ILE374 4.4 30.8 1.0
NZ B:LYS364 4.6 63.1 1.0
CE B:LYS364 4.6 59.5 1.0
CG B:ASN376 4.6 40.2 1.0
CB B:ILE374 4.6 33.3 1.0
C12 B:2PJ1101 4.7 63.1 1.0
CG B:LYS364 4.8 40.8 1.0
C23 B:2PJ1101 5.0 62.9 1.0

Reference:

T.B.Durham, J.L.Toth, V.J.Klimkowski, J.X.C.Cao, A.M.Siesky, J.Alexander-Chacko, G.Y.Wu, J.T.Dixon, J.E.Mcgee, Y.Wang, S.Guo, R.N.Cavitt, J.Schindler, S.J.Thibodeaux, N.A.Calvert, M.J.Coghlan, D.K.Sindelar, M.Christe, V.V.Kiselyov, M.Dodson, K.W.Sloop. Crystal Structure of Ide Complexed with An Inhibitor To Be Published.
Page generated: Thu Aug 1 04:52:48 2024

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