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Sodium in PDB 7jr1: Crystal Structure of the R64F Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Bovine Trypsin

Enzymatic activity of Crystal Structure of the R64F Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Bovine Trypsin

All present enzymatic activity of Crystal Structure of the R64F Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Bovine Trypsin:
3.4.21.4;

Protein crystallography data

The structure of Crystal Structure of the R64F Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Bovine Trypsin, PDB code: 7jr1 was solved by M.Li, A.Wlodawer, A.Gustchina, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 89.66 / 2.05
Space group P 64
Cell size a, b, c (Å), α, β, γ (°) 207.063, 207.063, 107.23, 90, 90, 120
R / Rfree (%) 17.2 / 22

Sodium Binding Sites:

The binding sites of Sodium atom in the Crystal Structure of the R64F Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Bovine Trypsin (pdb code 7jr1). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 4 binding sites of Sodium where determined in the Crystal Structure of the R64F Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Bovine Trypsin, PDB code: 7jr1:
Jump to Sodium binding site number: 1; 2; 3; 4;

Sodium binding site 1 out of 4 in 7jr1

Go back to Sodium Binding Sites List in 7jr1
Sodium binding site 1 out of 4 in the Crystal Structure of the R64F Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Bovine Trypsin


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Crystal Structure of the R64F Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Bovine Trypsin within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Na301

b:38.8
occ:1.00
 OH C:TYR29 2.4 41.3 1.0
O C:LEU137 3.0 37.5 1.0
OG C:SER139 3.1 40.9 1.0
CZ C:TYR29 3.2 43.9 1.0
CE1 C:TYR29 3.3 42.0 1.0
CG C:PRO198 3.4 40.5 1.0
CB C:SER139 3.7 37.9 1.0
C C:LEU137 3.7 39.7 1.0
CB C:PRO198 3.8 38.6 1.0
CG1 C:VAL27 3.8 41.6 1.0
CG C:LEU137 3.9 41.5 1.0
O C:PRO198 3.9 44.1 1.0
N C:SER139 4.0 39.1 1.0
CD2 C:LEU137 4.0 42.0 1.0
CB C:LEU137 4.2 40.4 1.0
CG2 C:VAL200 4.2 42.1 1.0
C C:PRO198 4.3 41.7 1.0
C C:ILE138 4.3 39.1 1.0
CB C:VAL200 4.3 42.4 1.0
N C:ILE138 4.4 41.5 1.0
CA C:ILE138 4.4 39.2 1.0
N C:VAL200 4.5 40.5 1.0
CE2 C:TYR29 4.5 43.0 1.0
CA C:SER139 4.5 38.4 1.0
CD1 C:TYR29 4.6 42.3 1.0
CA C:LEU137 4.6 41.3 1.0
CA C:PRO198 4.7 39.7 1.0
CD C:PRO198 4.8 39.3 1.0
CG2 C:VAL27 5.0 40.6 1.0
N C:VAL199 5.0 41.0 1.0

Sodium binding site 2 out of 4 in 7jr1

Go back to Sodium Binding Sites List in 7jr1
Sodium binding site 2 out of 4 in the Crystal Structure of the R64F Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Bovine Trypsin


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Crystal Structure of the R64F Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Bovine Trypsin within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Na301

b:40.5
occ:1.00
 OG E:SER139 2.7 34.7 1.0
O E:LEU137 2.8 31.9 1.0
OH E:TYR29 3.0 37.3 1.0
C E:LEU137 3.5 34.2 1.0
CG E:PRO198 3.7 28.8 1.0
O E:PRO198 3.7 27.8 1.0
CE1 E:TYR29 3.8 32.9 1.0
CG2 E:VAL200 3.9 32.1 1.0
N E:SER139 3.9 31.7 1.0
CB E:SER139 3.9 31.1 1.0
CZ E:TYR29 3.9 35.1 1.0
CB E:LEU137 4.0 36.4 1.0
CG E:LEU137 4.0 37.9 1.0
CB E:PRO198 4.1 28.8 1.0
N E:ILE138 4.1 33.3 1.0
CD2 E:LEU137 4.1 39.5 1.0
CA E:ILE138 4.1 32.5 1.0
C E:ILE138 4.2 32.3 1.0
CG1 E:VAL27 4.2 36.3 1.0
C E:PRO198 4.2 28.1 1.0
CB E:VAL200 4.3 31.1 1.0
N E:VAL200 4.3 31.4 1.0
CA E:LEU137 4.3 34.9 1.0
CA E:SER139 4.5 31.5 1.0
CA E:PRO198 4.8 28.2 1.0
N E:VAL199 4.9 27.3 1.0
CD E:PRO198 4.9 30.4 1.0
CA E:VAL199 4.9 30.3 1.0
O E:ILE138 4.9 30.7 1.0
CA E:VAL200 5.0 31.4 1.0

Sodium binding site 3 out of 4 in 7jr1

Go back to Sodium Binding Sites List in 7jr1
Sodium binding site 3 out of 4 in the Crystal Structure of the R64F Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Bovine Trypsin


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 3 of Crystal Structure of the R64F Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Bovine Trypsin within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Na201

b:46.1
occ:1.00
 O I:GLY9 2.8 39.5 1.0
C I:GLY9 3.7 38.0 1.0
CA I:GLY9 4.0 38.8 1.0
NE2 I:GLN10 4.4 50.9 1.0
O I:ASN8 4.5 43.1 1.0
N I:GLN10 4.8 39.5 1.0

Sodium binding site 4 out of 4 in 7jr1

Go back to Sodium Binding Sites List in 7jr1
Sodium binding site 4 out of 4 in the Crystal Structure of the R64F Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Bovine Trypsin


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 4 of Crystal Structure of the R64F Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Bovine Trypsin within 5.0Å range:
probe atom residue distance (Å) B Occ
L:Na201

b:39.1
occ:1.00
 O L:VAL100 2.7 38.4 1.0
O L:LEU147 3.0 38.0 1.0
O L:VAL45 3.0 44.6 1.0
CB L:ALA44 3.5 41.4 1.0
N L:VAL45 3.5 43.1 1.0
N L:VAL100 3.7 37.0 1.0
CB L:ALA99 3.8 38.9 1.0
C L:VAL100 3.8 37.3 1.0
CD2 L:TYR146 3.8 51.4 1.0
N L:LEU147 3.9 42.0 1.0
CA L:ALA44 3.9 44.2 1.0
C L:ALA44 4.0 41.5 1.0
C L:VAL45 4.0 42.2 1.0
CB L:TYR146 4.1 49.6 1.0
C L:LEU147 4.1 38.6 1.0
CA L:ALA99 4.2 38.7 1.0
C L:ALA99 4.2 38.0 1.0
C L:TYR146 4.2 45.4 1.0
CA L:VAL100 4.3 36.7 1.0
CA L:TYR146 4.3 46.4 1.0
CA L:VAL45 4.4 44.0 1.0
CG2 L:ILE96 4.4 51.1 1.0
CG L:TYR146 4.4 50.5 1.0
CA L:LEU147 4.5 40.6 1.0
CB L:VAL100 4.6 33.9 1.0
CE2 L:TYR146 4.8 54.5 1.0
N L:LYS101 4.9 36.4 1.0
O L:ALA44 4.9 44.5 1.0
CB L:LEU147 4.9 40.8 1.0
CB L:VAL45 4.9 44.2 1.0
CG L:LYS101 5.0 41.3 1.0

Reference:

M.Li, J.Srp, M.Mares, A.Gustchina, A.Wlodawer. Structural Studies of the Complexes of Kallikrein 4 (KLK4) with the Wild-Type and Mutated Forms of the Knitz-Type Inhibitor Bbki To Be Published.
Page generated: Tue Oct 8 17:01:00 2024

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