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Fluorine in PDB 4p6g: Crystal Structure of Human Cathepsin S Bound to A Non-Covalent Inhibitor.

Enzymatic activity of Crystal Structure of Human Cathepsin S Bound to A Non-Covalent Inhibitor.

All present enzymatic activity of Crystal Structure of Human Cathepsin S Bound to A Non-Covalent Inhibitor.:
3.4.22.27;

Protein crystallography data

The structure of Crystal Structure of Human Cathepsin S Bound to A Non-Covalent Inhibitor., PDB code: 4p6g was solved by Y.Wang, P.K.Jadhav, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 65.21 / 1.58
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 67.253, 67.311, 67.778, 100.90, 94.86, 117.99
R / Rfree (%) 19.8 / 22.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Cathepsin S Bound to A Non-Covalent Inhibitor. (pdb code 4p6g). 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 Human Cathepsin S Bound to A Non-Covalent Inhibitor., PDB code: 4p6g:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4p6g

Go back to Fluorine Binding Sites List in 4p6g
Fluorine binding site 1 out of 4 in the Crystal Structure of Human Cathepsin S Bound to A Non-Covalent 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 Human Cathepsin S Bound to A Non-Covalent Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:28.1
occ:1.00
F35 A:2FZ301 0.0 28.1 1.0
C12 A:2FZ301 1.3 21.6 1.0
C6 A:2FZ301 2.4 20.4 1.0
C5 A:2FZ301 2.4 21.9 1.0
CD A:LYS64 2.8 30.5 1.0
O A:HOH404 3.0 41.4 1.0
CG A:LYS64 3.1 24.7 1.0
CE A:LYS64 3.3 34.3 1.0
CB A:LYS64 3.5 21.5 1.0
NZ A:LYS64 3.5 36.5 1.0
O A:HOH409 3.6 34.6 1.0
C2 A:2FZ301 3.6 17.1 1.0
C1 A:2FZ301 3.7 20.6 1.0
O A:GLY68 3.8 15.3 1.0
O A:GLY62 3.9 17.2 1.0
O A:HOH421 3.9 38.3 1.0
O A:ASN67 4.0 22.3 1.0
C8 A:2FZ301 4.1 17.4 1.0
C A:GLY68 4.1 14.3 1.0
N A:LYS64 4.2 18.1 1.0
CA A:LYS64 4.5 19.3 1.0
CA A:GLY68 4.6 15.9 1.0
C A:ASN67 4.6 20.2 1.0
N A:GLY69 4.7 13.0 1.0
C A:ASN63 4.8 16.9 1.0
N A:GLY68 4.9 17.3 1.0
CA A:ASN63 5.0 15.1 1.0
C A:GLY62 5.0 14.3 1.0

Fluorine binding site 2 out of 4 in 4p6g

Go back to Fluorine Binding Sites List in 4p6g
Fluorine binding site 2 out of 4 in the Crystal Structure of Human Cathepsin S Bound to A Non-Covalent 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 Human Cathepsin S Bound to A Non-Covalent Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:27.9
occ:1.00
F35 B:2FZ301 0.0 27.9 1.0
C12 B:2FZ301 1.4 21.9 1.0
C6 B:2FZ301 2.4 21.1 1.0
C5 B:2FZ301 2.4 22.6 1.0
CD B:LYS64 2.9 33.2 1.0
CG B:LYS64 3.2 25.5 1.0
CB B:LYS64 3.5 24.7 1.0
CE B:LYS64 3.6 35.7 1.0
NZ B:LYS64 3.6 37.2 1.0
C1 B:2FZ301 3.6 20.3 1.0
C2 B:2FZ301 3.7 17.2 1.0
O B:GLY68 3.8 16.6 1.0
O B:HOH407 3.8 35.1 1.0
O B:GLY62 3.9 18.1 1.0
O B:HOH430 3.9 32.2 1.0
C B:GLY68 4.0 15.8 1.0
N B:LYS64 4.1 21.1 1.0
C8 B:2FZ301 4.1 19.3 1.0
O B:ASN67 4.1 25.1 1.0
CA B:LYS64 4.5 20.9 1.0
CA B:GLY68 4.5 17.2 1.0
N B:GLY69 4.5 13.8 1.0
C B:ASN67 4.7 22.4 1.0
C B:ASN63 4.7 19.6 1.0
N B:GLY68 4.8 20.2 1.0
CA B:ASN63 4.9 18.2 1.0
CA B:GLY69 4.9 14.3 1.0
C B:GLY62 4.9 15.0 1.0

Fluorine binding site 3 out of 4 in 4p6g

Go back to Fluorine Binding Sites List in 4p6g
Fluorine binding site 3 out of 4 in the Crystal Structure of Human Cathepsin S Bound to A Non-Covalent 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 Human Cathepsin S Bound to A Non-Covalent Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F301

b:22.6
occ:1.00
F35 C:2FZ301 0.0 22.6 1.0
C12 C:2FZ301 1.3 18.1 1.0
C6 C:2FZ301 2.3 16.8 1.0
C5 C:2FZ301 2.4 18.5 1.0
CD C:LYS64 2.9 33.7 1.0
CG C:LYS64 3.4 29.6 1.0
O C:GLY62 3.6 14.4 1.0
CB C:LYS64 3.6 23.0 1.0
C2 C:2FZ301 3.6 15.5 1.0
O C:HOH551 3.6 27.9 1.0
C1 C:2FZ301 3.6 18.8 1.0
NZ C:LYS64 3.7 41.7 1.0
CE C:LYS64 3.8 37.5 1.0
O C:GLY68 3.8 14.6 1.0
O C:HOH544 3.8 42.4 1.0
N C:LYS64 4.0 16.0 1.0
C8 C:2FZ301 4.1 16.0 1.0
C C:GLY68 4.2 14.9 1.0
O B:HOH588 4.3 29.3 1.0
CA C:LYS64 4.5 19.0 1.0
C C:ASN63 4.6 15.9 1.0
O B:HOH618 4.6 39.4 1.0
N C:GLY69 4.7 13.7 1.0
C C:GLY62 4.7 14.3 1.0
CA C:ASN63 4.7 14.9 1.0
O C:ASN67 4.7 23.4 1.0
CA C:GLY68 4.8 13.5 1.0
CA C:GLY69 4.9 12.3 1.0

Fluorine binding site 4 out of 4 in 4p6g

Go back to Fluorine Binding Sites List in 4p6g
Fluorine binding site 4 out of 4 in the Crystal Structure of Human Cathepsin S Bound to A Non-Covalent Inhibitor.


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 Human Cathepsin S Bound to A Non-Covalent Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F301

b:25.7
occ:1.00
F35 D:2FZ301 0.0 25.7 1.0
C12 D:2FZ301 1.3 21.3 1.0
C6 D:2FZ301 2.4 19.1 1.0
C5 D:2FZ301 2.4 20.3 1.0
CD D:LYS64 2.9 26.9 1.0
CG D:LYS64 3.0 25.2 1.0
CB D:LYS64 3.5 20.9 1.0
C2 D:2FZ301 3.6 17.9 1.0
C1 D:2FZ301 3.6 19.8 1.0
CE D:LYS64 3.6 32.5 1.0
O D:GLY62 3.7 14.3 1.0
NZ D:LYS64 3.7 36.0 1.0
O D:GLY68 3.8 14.3 1.0
O D:HOH502 3.8 24.8 1.0
N D:LYS64 4.1 16.6 1.0
C8 D:2FZ301 4.1 16.7 1.0
C D:GLY68 4.2 15.3 1.0
O A:HOH592 4.4 27.4 1.0
CA D:LYS64 4.4 18.7 1.0
O D:ASN67 4.5 21.5 1.0
C D:ASN63 4.6 16.0 1.0
N D:GLY69 4.8 13.5 1.0
C D:GLY62 4.8 14.3 1.0
CA D:GLY68 4.8 15.2 1.0
CA D:ASN63 4.8 14.9 1.0
C D:ASN67 4.9 19.2 1.0
CA D:GLY69 4.9 12.5 1.0
N D:GLY68 5.0 17.1 1.0

Reference:

P.K.Jadhav, M.A.Schiffler, K.Gavardinas, E.J.Kim, D.P.Matthews, M.A.Staszak, D.S.Coffey, B.W.Shaw, K.C.Cassidy, R.A.Brier, Y.Zhang, R.M.Christie, W.F.Matter, K.Qing, J.D.Durbin, Y.Wang, G.G.Deng. Discovery of Cathepsin S Inhibitor LY3000328 For the Treatment of Abdominal Aortic Aneurysm. Acs Med.Chem.Lett. V. 5 1138 2014.
ISSN: ISSN 1948-5875
PubMed: 25313327
DOI: 10.1021/ML500283G
Page generated: Sun Dec 13 12:10:15 2020

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