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Cobalt in PDB 3urq: Crystal Structure of Pte Mutant H254G/H257W/L303T/M317L/I106C/F132I/L271I/K185R/I274N/A80V/R67H with Cyclohexyl Methylphosphonate Inhibitor

Enzymatic activity of Crystal Structure of Pte Mutant H254G/H257W/L303T/M317L/I106C/F132I/L271I/K185R/I274N/A80V/R67H with Cyclohexyl Methylphosphonate Inhibitor

All present enzymatic activity of Crystal Structure of Pte Mutant H254G/H257W/L303T/M317L/I106C/F132I/L271I/K185R/I274N/A80V/R67H with Cyclohexyl Methylphosphonate Inhibitor:
3.1.8.1;

Protein crystallography data

The structure of Crystal Structure of Pte Mutant H254G/H257W/L303T/M317L/I106C/F132I/L271I/K185R/I274N/A80V/R67H with Cyclohexyl Methylphosphonate Inhibitor, PDB code: 3urq was solved by P.Tsai, N.G.Fox, Y.Li, D.P.Barondeau, F.M.Raushel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.10
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 85.493, 85.278, 87.868, 90.00, 90.00, 90.00
R / Rfree (%) 20.3 / 23.5

Cobalt Binding Sites:

The binding sites of Cobalt atom in the Crystal Structure of Pte Mutant H254G/H257W/L303T/M317L/I106C/F132I/L271I/K185R/I274N/A80V/R67H with Cyclohexyl Methylphosphonate Inhibitor (pdb code 3urq). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 4 binding sites of Cobalt where determined in the Crystal Structure of Pte Mutant H254G/H257W/L303T/M317L/I106C/F132I/L271I/K185R/I274N/A80V/R67H with Cyclohexyl Methylphosphonate Inhibitor, PDB code: 3urq:
Jump to Cobalt binding site number: 1; 2; 3; 4;

Cobalt binding site 1 out of 4 in 3urq

Go back to Cobalt Binding Sites List in 3urq
Cobalt binding site 1 out of 4 in the Crystal Structure of Pte Mutant H254G/H257W/L303T/M317L/I106C/F132I/L271I/K185R/I274N/A80V/R67H with Cyclohexyl Methylphosphonate Inhibitor


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Crystal Structure of Pte Mutant H254G/H257W/L303T/M317L/I106C/F132I/L271I/K185R/I274N/A80V/R67H with Cyclohexyl Methylphosphonate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Co801

b:35.3
occ:1.00
 OAB A:QMP902 1.6 69.4 1.0
ND1 A:HIS201 2.0 30.9 1.0
OQ1 A:KCX169 2.1 34.1 1.0
NE2 A:HIS230 2.1 35.4 1.0
PAK A:QMP902 2.9 67.5 1.0
CE1 A:HIS201 2.9 32.8 1.0
CX A:KCX169 3.0 35.7 1.0
CD2 A:HIS230 3.1 32.8 1.0
CE1 A:HIS230 3.1 33.0 1.0
CG A:HIS201 3.1 31.1 1.0
OQ2 A:KCX169 3.3 34.1 1.0
CAA A:QMP902 3.4 67.8 1.0
CB A:HIS201 3.6 28.4 1.0
CO A:CO802 3.7 33.8 1.0
NE1 A:TRP131 3.7 44.7 1.0
OAC A:QMP902 3.9 69.7 1.0
OAI A:QMP902 4.0 66.8 1.0
NE2 A:HIS201 4.1 34.7 1.0
CD2 A:HIS201 4.2 34.0 1.0
ND1 A:HIS230 4.2 31.4 1.0
NZ A:KCX169 4.2 32.9 1.0
CG A:HIS230 4.2 32.0 1.0
NE2 A:HIS55 4.3 30.5 1.0
CA A:HIS201 4.4 28.5 1.0
CE1 A:HIS55 4.5 31.2 1.0
OD2 A:ASP301 4.5 26.9 1.0
CD1 A:TRP131 4.6 43.6 1.0
CE A:KCX169 4.7 31.8 1.0
CE2 A:TRP131 4.8 45.3 1.0

Cobalt binding site 2 out of 4 in 3urq

Go back to Cobalt Binding Sites List in 3urq
Cobalt binding site 2 out of 4 in the Crystal Structure of Pte Mutant H254G/H257W/L303T/M317L/I106C/F132I/L271I/K185R/I274N/A80V/R67H with Cyclohexyl Methylphosphonate Inhibitor


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Crystal Structure of Pte Mutant H254G/H257W/L303T/M317L/I106C/F132I/L271I/K185R/I274N/A80V/R67H with Cyclohexyl Methylphosphonate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Co802

b:33.8
occ:1.00
 NE2 A:HIS57 2.1 27.3 1.0
OD1 A:ASP301 2.3 29.8 1.0
NE2 A:HIS55 2.4 30.5 1.0
OQ2 A:KCX169 2.4 34.1 1.0
OAB A:QMP902 2.8 69.4 1.0
CD2 A:HIS57 3.0 25.6 1.0
CD2 A:HIS55 3.1 29.3 1.0
CE1 A:HIS57 3.1 25.0 1.0
CG A:ASP301 3.1 27.4 1.0
CX A:KCX169 3.2 35.7 1.0
OD2 A:ASP301 3.3 26.9 1.0
CE1 A:HIS55 3.5 31.2 1.0
OQ1 A:KCX169 3.6 34.1 1.0
PAK A:QMP902 3.7 67.5 1.0
CO A:CO801 3.7 35.3 1.0
CAH A:QMP902 3.8 63.9 1.0
OAC A:QMP902 3.9 69.7 1.0
OAI A:QMP902 4.0 66.8 1.0
CG2 A:VAL101 4.0 26.1 1.0
CE1 A:HIS230 4.1 33.0 1.0
ND1 A:HIS57 4.2 26.2 1.0
CG A:HIS57 4.2 24.7 1.0
NZ A:KCX169 4.3 32.9 1.0
CG A:HIS55 4.3 29.5 1.0
NE2 A:HIS230 4.4 35.4 1.0
ND1 A:HIS55 4.4 29.3 1.0
CAJ A:QMP902 4.5 64.6 1.0
CB A:ASP301 4.5 27.8 1.0
CA A:ASP301 4.9 27.7 1.0
CAG A:QMP902 4.9 63.4 1.0

Cobalt binding site 3 out of 4 in 3urq

Go back to Cobalt Binding Sites List in 3urq
Cobalt binding site 3 out of 4 in the Crystal Structure of Pte Mutant H254G/H257W/L303T/M317L/I106C/F132I/L271I/K185R/I274N/A80V/R67H with Cyclohexyl Methylphosphonate Inhibitor


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 3 of Crystal Structure of Pte Mutant H254G/H257W/L303T/M317L/I106C/F132I/L271I/K185R/I274N/A80V/R67H with Cyclohexyl Methylphosphonate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Co803

b:37.0
occ:1.00
 NE2 B:HIS57 2.1 31.3 1.0
OD1 B:ASP301 2.3 33.1 1.0
NE2 B:HIS55 2.4 31.5 1.0
OQ1 B:KCX169 2.5 40.6 1.0
OAB B:QMP901 2.9 75.3 1.0
CD2 B:HIS55 3.0 29.0 1.0
CD2 B:HIS57 3.0 28.4 1.0
CG B:ASP301 3.1 31.1 1.0
CE1 B:HIS57 3.1 28.7 1.0
CX B:KCX169 3.2 40.0 1.0
OD2 B:ASP301 3.4 34.3 1.0
OQ2 B:KCX169 3.4 43.8 1.0
CE1 B:HIS55 3.6 30.4 1.0
OAC B:QMP901 3.8 75.8 1.0
CO B:CO804 3.8 47.6 1.0
PAK B:QMP901 3.8 75.5 1.0
CAJ B:QMP901 4.0 73.0 1.0
CG2 B:VAL101 4.0 27.7 1.0
CG B:HIS57 4.2 27.8 1.0
ND1 B:HIS57 4.2 26.7 1.0
NZ B:KCX169 4.2 37.5 1.0
CE1 B:HIS230 4.2 42.9 1.0
CG B:HIS55 4.3 30.2 1.0
OAI B:QMP901 4.3 74.6 1.0
CB B:ASP301 4.5 31.7 1.0
ND1 B:HIS55 4.5 30.7 1.0
NE2 B:HIS230 4.6 43.5 1.0
CAH B:QMP901 4.8 72.5 1.0
CA B:ASP301 4.9 31.4 1.0
CAG B:QMP901 5.0 72.7 1.0

Cobalt binding site 4 out of 4 in 3urq

Go back to Cobalt Binding Sites List in 3urq
Cobalt binding site 4 out of 4 in the Crystal Structure of Pte Mutant H254G/H257W/L303T/M317L/I106C/F132I/L271I/K185R/I274N/A80V/R67H with Cyclohexyl Methylphosphonate Inhibitor


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 4 of Crystal Structure of Pte Mutant H254G/H257W/L303T/M317L/I106C/F132I/L271I/K185R/I274N/A80V/R67H with Cyclohexyl Methylphosphonate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Co804

b:47.6
occ:1.00
 ND1 B:HIS201 2.0 46.0 1.0
OQ2 B:KCX169 2.1 43.8 1.0
NE2 B:HIS230 2.2 43.5 1.0
OAB B:QMP901 2.3 75.3 1.0
OAC B:QMP901 2.8 75.8 1.0
PAK B:QMP901 2.9 75.5 1.0
CE1 B:HIS201 2.9 46.6 1.0
CG B:HIS201 3.1 43.7 1.0
CX B:KCX169 3.1 40.0 1.0
CE1 B:HIS230 3.1 42.9 1.0
CD2 B:HIS230 3.2 42.2 1.0
CAA B:QMP901 3.3 75.4 1.0
OQ1 B:KCX169 3.5 40.6 1.0
CB B:HIS201 3.6 39.4 1.0
NE1 B:TRP131 3.8 42.1 1.0
CO B:CO803 3.8 37.0 1.0
NE2 B:HIS201 4.0 46.4 1.0
CD2 B:HIS201 4.2 44.8 1.0
ND1 B:HIS230 4.2 43.6 1.0
NZ B:KCX169 4.3 37.5 1.0
NE2 B:HIS55 4.3 31.5 1.0
CG B:HIS230 4.3 43.6 1.0
OAI B:QMP901 4.4 74.6 1.0
CA B:HIS201 4.5 36.8 1.0
CD1 B:TRP131 4.5 40.7 1.0
OD2 B:ASP301 4.5 34.3 1.0
CE1 B:HIS55 4.6 30.4 1.0
CE B:KCX169 4.7 36.7 1.0
CE2 B:TRP131 4.9 41.7 1.0

Reference:

P.C.Tsai, N.Fox, A.N.Bigley, S.P.Harvey, D.P.Barondeau, F.M.Raushel. Enzymes For the Homeland Defense: Optimizing Phosphotriesterase For the Hydrolysis of Organophosphate Nerve Agents. Biochemistry V. 51 6463 2012.
ISSN: ISSN 0006-2960
PubMed: 22809162
DOI: 10.1021/BI300811T
Page generated: Tue Jul 30 16:46:10 2024

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