Potassium in PDB 7juj: Cruzain Bound to Gallinamide Inhibitor

All present enzymatic activity of Cruzain Bound to Gallinamide Inhibitor:
3.4.22.51;

The structure of Cruzain Bound to Gallinamide Inhibitor, PDB code: 7juj was solved by E.B.Silva, V.Sharma, L.H.Alvarez, W.H.Gerwick, J.H.Mckerrow, L.M.Podust, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	9.84 / 2.20
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	139.85, 139.85, 163.15, 90, 90, 90
R / Rfree (%)	20.1 / 26.7

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 14;

Binding sites:

The binding sites of Potassium atom in the Cruzain Bound to Gallinamide Inhibitor (pdb code 7juj). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 14 binding sites of Potassium where determined in the Cruzain Bound to Gallinamide Inhibitor, PDB code: 7juj:
Jump to Potassium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Potassium binding site 1 out of 14 in the Cruzain Bound to Gallinamide Inhibitor


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Cruzain Bound to Gallinamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:K302 b:80.0 occ:1.00 K A:K304 3.4 62.8 1.0 O A:HOH417 3.5 40.9 1.0 O A:LEU118 3.7 50.9 1.0 CG A:GLU117 4.3 58.0 1.0 OG1 B:THR107 4.4 51.2 1.0 CG A:GLN120 4.6 52.0 1.0 C A:LEU118 4.6 46.5 1.0 CG2 B:THR107 4.6 50.2 1.0 CA A:PRO119 4.7 51.4 1.0 CB A:GLU117 5.0 53.2 1.0 CD A:GLN120 5.0 51.7 1.0 O A:HOH423 5.0 44.9 1.0

Potassium binding site 2 out of 14 in the Cruzain Bound to Gallinamide Inhibitor


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of Cruzain Bound to Gallinamide Inhibitor within 5.0Å range:

Potassium binding site 3 out of 14 in the Cruzain Bound to Gallinamide Inhibitor


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 3 of Cruzain Bound to Gallinamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:K304 b:62.8 occ:1.00 O A:HOH417 2.6 40.9 1.0 O A:LEU118 2.6 50.9 1.0 O A:HOH423 2.8 44.9 1.0 O A:ALA209 2.9 45.4 1.0 CG A:GLU117 3.3 58.0 1.0 K A:K302 3.4 80.0 1.0 N A:ALA209 3.6 47.2 1.0 N A:LEU118 3.7 44.4 1.0 C A:LEU118 3.8 46.5 1.0 C A:ALA209 3.9 44.2 1.0 CA A:GLU208 4.2 51.6 1.0 C A:GLU208 4.3 50.7 1.0 CA A:ALA209 4.3 43.7 1.0 CD A:GLU117 4.3 60.7 1.0 OE1 A:GLU117 4.3 57.6 1.0 CB A:GLU117 4.3 53.2 1.0 CA A:LEU118 4.3 45.2 1.0 C A:GLU117 4.3 49.3 1.0 CA A:GLU117 4.4 50.0 1.0 O A:GLU207 4.5 49.5 1.0 OE2 A:GLU208 4.5 67.8 1.0 CB A:ALA209 4.7 44.1 1.0 N A:PRO119 4.9 49.2 1.0 CB A:LEU118 4.9 44.1 1.0 N A:GLU208 5.0 53.3 1.0

Potassium binding site 4 out of 14 in the Cruzain Bound to Gallinamide Inhibitor


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 4 of Cruzain Bound to Gallinamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:K305 b:83.5 occ:1.00 OG A:SER157 3.8 50.4 1.0 O A:SER200 3.9 55.6 1.0 NE2 A:GLN202 4.2 59.1 1.0 CB A:SER157 4.3 55.1 1.0 O A:CYS155 4.5 61.9 1.0 CD A:GLN202 4.9 56.1 1.0 O A:ASN201 5.0 45.5 1.0 CA A:GLN202 5.0 50.1 1.0

Potassium binding site 5 out of 14 in the Cruzain Bound to Gallinamide Inhibitor


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 5 of Cruzain Bound to Gallinamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:K302 b:68.5 occ:1.00 OD1 C:ASN132 2.8 55.7 1.0 O C:HOH419 2.9 55.6 1.0 O C:HOH425 3.8 47.7 1.0 CG C:ASN132 4.0 52.5 1.0 O C:HOH404 4.6 52.0 1.0 CB C:ASN132 4.6 51.9 1.0 CA C:ASN132 4.7 48.8 1.0 O C:VAL131 4.8 61.3 1.0 O C:ASN132 5.0 47.3 1.0 ND2 C:ASN132 5.0 53.7 1.0

Potassium binding site 6 out of 14 in the Cruzain Bound to Gallinamide Inhibitor


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 6 of Cruzain Bound to Gallinamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:K303 b:66.1 occ:1.00 O C:HOH416 2.5 42.2 1.0 O C:HOH413 2.7 40.9 1.0 O C:LEU118 2.8 49.9 1.0 O C:ALA209 2.9 50.2 1.0 O C:HOH438 3.2 48.7 1.0 OE1 C:GLU117 3.3 70.8 1.0 CG C:GLU117 3.4 72.6 1.0 N C:ALA209 3.5 55.0 1.0 CD C:GLU117 3.8 72.5 1.0 N C:LEU118 3.9 52.0 1.0 C C:ALA209 3.9 50.3 1.0 C C:LEU118 3.9 54.7 1.0 OE2 C:GLU208 4.0 88.1 1.0 C C:GLU208 4.2 61.1 1.0 CA C:GLU208 4.2 68.2 1.0 CA C:ALA209 4.2 49.9 1.0 CB C:GLU117 4.4 65.7 1.0 CA C:GLU117 4.4 61.5 1.0 C C:GLU117 4.5 58.5 1.0 O C:GLU207 4.5 59.9 1.0 CA C:LEU118 4.5 52.7 1.0 CD C:GLU208 4.7 79.0 1.0 CB C:ALA209 4.8 46.2 1.0

Potassium binding site 7 out of 14 in the Cruzain Bound to Gallinamide Inhibitor


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 7 of Cruzain Bound to Gallinamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:K304 b:86.9 occ:1.00 O C:HOH435 2.7 67.7 1.0 OG1 C:THR186 3.5 63.5 1.0 NH1 D:ARG10 3.8 57.8 0.5 CG C:GLN187 4.3 74.9 1.0 OE1 C:GLN187 4.4 84.8 1.0 CB C:THR186 4.6 60.3 1.0 CZ D:ARG10 4.6 53.9 0.5 CD C:GLN187 4.8 80.9 1.0

Potassium binding site 8 out of 14 in the Cruzain Bound to Gallinamide Inhibitor


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 8 of Cruzain Bound to Gallinamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:K305 b:91.0 occ:1.00 O C:HOH414 3.5 60.4 1.0 CG C:GLU208 3.6 79.3 1.0 CG C:ASN69 3.8 84.2 1.0 OD1 C:ASN69 3.9 86.1 1.0 CD2 C:LEU67 3.9 69.8 1.0 N C:MET68 3.9 63.3 1.0 N C:ASN69 4.0 64.6 1.0 CB C:LEU67 4.0 64.9 1.0 ND2 C:ASN69 4.1 91.2 1.0 CB C:ASN69 4.2 76.9 1.0 CE C:MET68 4.3 62.7 1.0 CG C:LEU67 4.4 69.3 1.0 CA C:LEU67 4.4 62.7 1.0 C C:LEU67 4.5 63.7 1.0 CD C:GLU208 4.5 79.0 1.0 CB C:MET68 4.6 58.5 1.0 OE2 C:GLU208 4.6 88.1 1.0 C16 C:GN9301 4.7 64.6 1.0 CB C:GLU208 4.7 75.0 1.0 CA C:MET68 4.7 62.0 1.0 CD1 C:LEU67 4.7 67.8 1.0 SD C:MET68 4.7 60.8 1.0 CA C:ASN69 4.7 70.7 1.0 C C:MET68 4.9 61.7 1.0 O C:GLU208 4.9 63.7 1.0

Potassium binding site 9 out of 14 in the Cruzain Bound to Gallinamide Inhibitor


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 9 of Cruzain Bound to Gallinamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:K302 b:78.3 occ:1.00 O D:HOH408 2.5 44.5 1.0 O D:HOH409 2.8 52.9 1.0 O D:HOH421 2.9 48.6 1.0 O D:LEU118 3.0 52.7 1.0 O D:ALA209 3.1 55.5 1.0 O E:HOH451 3.2 53.2 1.0 O D:HOH446 3.4 58.0 1.0 N D:ALA209 3.6 49.9 1.0 OE1 D:GLU117 3.8 64.1 1.0 CB D:GLU117 3.9 54.1 1.0 N D:LEU118 3.9 49.2 1.0 OE2 D:GLU208 4.0 78.0 1.0 C D:ALA209 4.0 49.4 1.0 C D:LEU118 4.1 52.3 1.0 CD D:GLU117 4.2 60.9 1.0 C D:GLU208 4.2 53.1 1.0 CA D:GLU208 4.2 54.1 1.0 O D:GLU207 4.3 54.2 1.0 CA D:GLU117 4.3 53.0 1.0 CA D:ALA209 4.3 45.9 1.0 C D:GLU117 4.4 52.1 1.0 CA D:LEU118 4.6 48.8 1.0 CG D:GLU117 4.6 58.9 1.0 OE2 D:GLU117 4.8 67.0 1.0 N D:GLU208 4.9 57.0 1.0 C D:GLU207 5.0 56.3 1.0 CB D:ALA209 5.0 45.0 1.0

Potassium binding site 10 out of 14 in the Cruzain Bound to Gallinamide Inhibitor


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 10 of Cruzain Bound to Gallinamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:K303 b:81.5 occ:1.00 NH1 D:ARG195 3.7 58.5 1.0 NH2 D:ARG195 3.9 62.5 1.0 CZ D:ARG195 4.3 57.1 1.0

E.B.Silva, V.Sharma, L.H.Alvarez, W.H.Gerwick, J.H.Mckerrow, L.M.Podust. Sar-Driving Interactions Between Cruzain of Trypanosoma Cruzi and Natural Product Gallinamide Revealed By the 2.2 Angstroms Crystal Structure. To Be Published.