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Potassium in PDB 1r64: The 2.2 A Crystal Structure of KEX2 Protease in Complex with Ac-Arg- Glu-Lys-Boroarg Peptidyl Boronic Acid Inhibitor

Enzymatic activity of The 2.2 A Crystal Structure of KEX2 Protease in Complex with Ac-Arg- Glu-Lys-Boroarg Peptidyl Boronic Acid Inhibitor

All present enzymatic activity of The 2.2 A Crystal Structure of KEX2 Protease in Complex with Ac-Arg- Glu-Lys-Boroarg Peptidyl Boronic Acid Inhibitor:
3.4.21.61;

Protein crystallography data

The structure of The 2.2 A Crystal Structure of KEX2 Protease in Complex with Ac-Arg- Glu-Lys-Boroarg Peptidyl Boronic Acid Inhibitor, PDB code: 1r64 was solved by T.Holyoak, C.A.Kettner, G.A.Petsko, R.S.Fuller, D.Ringe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.20
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 113.541, 113.541, 364.971, 90.00, 90.00, 120.00
R / Rfree (%) 19.7 / 23.4

Other elements in 1r64:

The structure of The 2.2 A Crystal Structure of KEX2 Protease in Complex with Ac-Arg- Glu-Lys-Boroarg Peptidyl Boronic Acid Inhibitor also contains other interesting chemical elements:

Calcium (Ca) 6 atoms

Potassium Binding Sites:

The binding sites of Potassium atom in the The 2.2 A Crystal Structure of KEX2 Protease in Complex with Ac-Arg- Glu-Lys-Boroarg Peptidyl Boronic Acid Inhibitor (pdb code 1r64). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 6 binding sites of Potassium where determined in the The 2.2 A Crystal Structure of KEX2 Protease in Complex with Ac-Arg- Glu-Lys-Boroarg Peptidyl Boronic Acid Inhibitor, PDB code: 1r64:
Jump to Potassium binding site number: 1; 2; 3; 4; 5; 6;

Potassium binding site 1 out of 6 in 1r64

Go back to Potassium Binding Sites List in 1r64
Potassium binding site 1 out of 6 in the The 2.2 A Crystal Structure of KEX2 Protease in Complex with Ac-Arg- Glu-Lys-Boroarg Peptidyl Boronic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of The 2.2 A Crystal Structure of KEX2 Protease in Complex with Ac-Arg- Glu-Lys-Boroarg Peptidyl Boronic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K800

b:31.7
occ:1.00
 OH A:TYR261 2.6 26.6 1.0
O A:SER194 2.7 22.9 1.0
O A:GLU192 2.8 28.7 1.0
O A:ALA191 2.9 25.6 1.0
C A:GLU192 3.4 27.7 1.0
O A:HOH1187 3.6 41.9 1.0
CZ A:TYR261 3.7 26.1 1.0
CA A:GLU192 3.7 27.5 1.0
C A:SER194 3.8 23.1 1.0
CE2 A:TYR261 3.9 27.3 1.0
C A:ALA191 3.9 25.3 1.0
N A:SER194 3.9 22.4 1.0
O A:HOH1006 4.1 27.8 1.0
N A:GLU192 4.3 26.2 1.0
N A:GLY193 4.4 26.1 1.0
CA A:SER194 4.4 22.3 1.0
O A:HOH1288 4.5 41.4 1.0
CE3 A:TRP195 4.6 26.6 1.0
O A:HOH1037 4.6 35.3 1.0
O A:ASN202 4.8 32.8 1.0
C A:GLY193 4.8 24.6 1.0
CA A:GLY193 4.9 25.4 1.0
CB A:ASN202 4.9 37.1 1.0
N A:TRP195 4.9 23.6 1.0
CE1 A:TYR261 4.9 25.0 1.0

Potassium binding site 2 out of 6 in 1r64

Go back to Potassium Binding Sites List in 1r64
Potassium binding site 2 out of 6 in the The 2.2 A Crystal Structure of KEX2 Protease in Complex with Ac-Arg- Glu-Lys-Boroarg Peptidyl Boronic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of The 2.2 A Crystal Structure of KEX2 Protease in Complex with Ac-Arg- Glu-Lys-Boroarg Peptidyl Boronic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K801

b:36.2
occ:1.00
 O A:TRP467 2.6 22.5 1.0
O A:ALA500 2.8 24.9 1.0
O A:HOH1221 2.8 31.0 1.0
OG1 A:THR466 3.0 20.7 1.0
O A:HOH1228 3.2 36.6 1.0
C A:TRP467 3.7 23.4 1.0
C A:ALA500 3.8 25.4 1.0
O A:HOH1236 3.9 37.5 1.0
N A:TRP467 3.9 20.1 1.0
CB A:ALA500 4.0 27.0 1.0
CA A:ALA500 4.2 25.8 1.0
CB A:THR466 4.3 21.0 1.0
CA A:TRP467 4.4 21.8 1.0
CG2 A:THR466 4.6 20.0 1.0
O A:HOH1208 4.7 34.4 1.0
N A:PHE468 4.8 21.9 1.0
CD1 A:TRP467 4.9 23.7 1.0
C A:THR466 5.0 21.8 1.0

Potassium binding site 3 out of 6 in 1r64

Go back to Potassium Binding Sites List in 1r64
Potassium binding site 3 out of 6 in the The 2.2 A Crystal Structure of KEX2 Protease in Complex with Ac-Arg- Glu-Lys-Boroarg Peptidyl Boronic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 3 of The 2.2 A Crystal Structure of KEX2 Protease in Complex with Ac-Arg- Glu-Lys-Boroarg Peptidyl Boronic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K802

b:36.1
occ:1.00
 O A:LEU246 2.7 25.8 1.0
O A:HOH1244 2.9 35.4 1.0
O B:HOH1920 2.9 19.8 1.0
O B:HOH2043 3.0 25.4 1.0
O B:HOH2002 3.0 21.5 1.0
O C:HOH988 3.0 41.2 1.0
O C:HOH465 3.5 16.9 1.0
C A:LEU246 3.9 24.9 1.0
O A:HOH993 4.1 18.7 1.0
OD1 B:ASP431 4.1 23.5 1.0
CE C:LYS4 4.2 20.2 1.0
O B:HOH2116 4.4 32.1 1.0
NZ B:LYS437 4.5 14.9 1.0
OD2 B:ASP431 4.6 19.6 1.0
N A:GLY248 4.6 30.5 1.0
CB A:LEU246 4.7 21.0 1.0
CA A:LEU246 4.7 23.0 1.0
CG B:ASP431 4.8 19.6 1.0
N A:SER247 4.8 25.4 1.0
CA A:SER247 4.8 27.5 1.0
NZ C:LYS4 4.8 19.4 1.0
OE1 C:GLU3 4.9 26.0 1.0
CD B:LYS437 4.9 17.6 1.0
CE B:LYS437 4.9 18.2 1.0
CD C:LYS4 4.9 17.3 1.0
CG C:LYS4 4.9 18.0 1.0
O C:ARG2 5.0 23.2 1.0

Potassium binding site 4 out of 6 in 1r64

Go back to Potassium Binding Sites List in 1r64
Potassium binding site 4 out of 6 in the The 2.2 A Crystal Structure of KEX2 Protease in Complex with Ac-Arg- Glu-Lys-Boroarg Peptidyl Boronic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 4 of The 2.2 A Crystal Structure of KEX2 Protease in Complex with Ac-Arg- Glu-Lys-Boroarg Peptidyl Boronic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K800

b:41.3
occ:1.00
 O B:SER194 2.7 32.0 1.0
OH B:TYR261 2.7 32.7 1.0
O B:ALA191 2.7 34.5 1.0
O B:GLU192 3.0 35.5 1.0
C B:GLU192 3.6 36.0 1.0
CZ B:TYR261 3.8 31.2 1.0
C B:SER194 3.8 31.6 1.0
CA B:GLU192 3.8 37.0 1.0
C B:ALA191 3.8 34.7 1.0
N B:SER194 4.0 33.0 1.0
CE2 B:TYR261 4.0 29.8 1.0
O B:HOH1930 4.1 30.3 1.0
N B:GLU192 4.3 35.8 1.0
CA B:SER194 4.4 32.1 1.0
N B:GLY193 4.5 36.3 1.0
CE3 B:TRP195 4.5 39.1 1.0
O B:ASN202 4.5 42.2 1.0
CB B:ASN202 4.7 47.5 1.0
O B:HOH1987 4.8 42.2 1.0
C B:GLY193 4.9 34.7 1.0
N B:TRP195 4.9 32.1 1.0
CB B:SER194 5.0 31.2 1.0

Potassium binding site 5 out of 6 in 1r64

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Potassium binding site 5 out of 6 in the The 2.2 A Crystal Structure of KEX2 Protease in Complex with Ac-Arg- Glu-Lys-Boroarg Peptidyl Boronic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 5 of The 2.2 A Crystal Structure of KEX2 Protease in Complex with Ac-Arg- Glu-Lys-Boroarg Peptidyl Boronic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K801

b:39.6
occ:1.00
 O B:ALA500 2.6 24.4 1.0
OG1 B:THR466 2.8 25.8 1.0
O B:HOH2172 2.9 47.4 1.0
O B:TRP467 3.0 24.8 1.0
O B:HOH2176 3.0 29.8 1.0
O B:HOH2175 3.1 59.2 1.0
O B:HOH2174 3.6 38.9 1.0
C B:ALA500 3.7 23.8 1.0
O B:HOH2089 3.9 35.1 1.0
N B:TRP467 4.1 21.1 1.0
C B:TRP467 4.1 24.1 1.0
CB B:THR466 4.2 23.8 1.0
CA B:ALA500 4.2 24.4 1.0
CB B:ALA500 4.2 23.5 1.0
CG2 B:THR466 4.5 21.4 1.0
CA B:TRP467 4.8 23.7 1.0
CB B:ASN501 4.8 21.1 1.0
N B:ASN501 4.8 22.6 1.0
C B:THR466 5.0 21.4 1.0

Potassium binding site 6 out of 6 in 1r64

Go back to Potassium Binding Sites List in 1r64
Potassium binding site 6 out of 6 in the The 2.2 A Crystal Structure of KEX2 Protease in Complex with Ac-Arg- Glu-Lys-Boroarg Peptidyl Boronic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 6 of The 2.2 A Crystal Structure of KEX2 Protease in Complex with Ac-Arg- Glu-Lys-Boroarg Peptidyl Boronic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K803

b:69.4
occ:1.00
 O B:HOH2083 2.8 23.5 1.0
O B:HOH1931 3.3 17.4 1.0
O B:HOH1963 3.4 31.5 1.0
O B:HOH2197 3.6 35.8 1.0
O B:HOH1951 3.7 19.9 1.0
NH1 B:ARG441 3.8 25.9 1.0
O B:HOH1953 4.4 20.2 1.0
CD B:ARG441 4.9 26.1 1.0
CZ B:ARG441 5.0 25.8 1.0

Reference:

T.Holyoak, C.A.Kettner, G.A.Petsko, R.S.Fuller, D.Ringe. Structural Basis For Differences in Substrate Selectivity in KEX2 and Furin Protein Convertases Biochemistry V. 43 2412 2004.
ISSN: ISSN 0006-2960
PubMed: 14992578
DOI: 10.1021/BI035849H
Page generated: Mon Aug 12 05:16:43 2024

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