Atomistry » Fluorine » PDB 4pb2-4q0d » 4pes
Atomistry »
  Fluorine »
    PDB 4pb2-4q0d »
      4pes »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy