Manganese in PDB 7k4g: Human Arginase 1 in Complex with Compound 01.

Enzymatic activity of Human Arginase 1 in Complex with Compound 01.

All present enzymatic activity of Human Arginase 1 in Complex with Compound 01.:
3.5.3.1;

Protein crystallography data

The structure of Human Arginase 1 in Complex with Compound 01., PDB code: 7k4g was solved by R.L.Palte, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.82 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 53.14, 280.6, 67.09, 90, 90.02, 90
R / Rfree (%) 22.8 / 24.9

Manganese Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Manganese atom in the Human Arginase 1 in Complex with Compound 01. (pdb code 7k4g). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 12 binding sites of Manganese where determined in the Human Arginase 1 in Complex with Compound 01., PDB code: 7k4g:
Jump to Manganese binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Manganese binding site 1 out of 12 in 7k4g

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Manganese binding site 1 out of 12 in the Human Arginase 1 in Complex with Compound 01.


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Human Arginase 1 in Complex with Compound 01. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn401

b:4.2
occ:1.00
OD2 A:ASP124 2.0 10.8 1.0
OD2 A:ASP232 2.0 10.6 1.0
ND1 A:HIS101 2.2 7.7 1.0
OD2 A:ASP128 2.2 12.5 1.0
O A:VUV403 2.2 9.2 1.0
O1 A:VUV403 2.6 9.1 1.0
B A:VUV403 3.0 9.6 1.0
CG A:ASP124 3.0 8.8 1.0
CG A:HIS101 3.1 6.2 1.0
CG A:ASP232 3.1 9.2 1.0
CG A:ASP128 3.1 10.5 1.0
CE1 A:HIS101 3.2 7.0 1.0
CB A:HIS101 3.3 3.2 1.0
MN A:MN402 3.3 6.0 1.0
OD1 A:ASP124 3.4 9.8 1.0
OD1 A:ASP128 3.4 10.7 1.0
CB A:ASP232 3.6 4.6 1.0
O2 A:VUV403 3.8 10.6 1.0
C A:VUV403 4.2 9.3 1.0
OD1 A:ASP232 4.2 8.4 1.0
CD2 A:HIS101 4.3 7.6 1.0
NE2 A:HIS101 4.3 7.3 1.0
CB A:ASP124 4.3 3.9 1.0
O A:HIS141 4.4 9.3 1.0
NE1 A:TRP122 4.4 6.0 1.0
CB A:ASP128 4.5 5.1 1.0
OE2 A:GLU277 4.7 18.4 1.0
CG A:GLU277 4.7 13.0 1.0
CZ2 A:TRP122 4.7 6.7 1.0
CA A:HIS101 4.8 3.0 1.0
OD2 A:ASP234 4.8 7.7 1.0
CE2 A:TRP122 4.9 7.4 1.0
OD1 A:ASP234 4.9 5.6 1.0

Manganese binding site 2 out of 12 in 7k4g

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Manganese binding site 2 out of 12 in the Human Arginase 1 in Complex with Compound 01.


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Human Arginase 1 in Complex with Compound 01. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn402

b:6.0
occ:1.00
O1 A:VUV403 2.0 9.1 1.0
OD2 A:ASP234 2.0 7.7 1.0
OD1 A:ASP124 2.2 9.8 1.0
ND1 A:HIS126 2.3 9.7 1.0
OD1 A:ASP234 2.3 5.6 1.0
CG A:ASP234 2.5 5.6 1.0
O2 A:VUV403 2.6 10.6 1.0
OD2 A:ASP232 2.7 10.6 1.0
B A:VUV403 2.9 9.6 1.0
CE1 A:HIS126 3.0 9.1 1.0
CG A:ASP124 3.2 8.8 1.0
CG A:ASP232 3.3 9.2 1.0
MN A:MN401 3.3 4.2 1.0
OD2 A:ASP124 3.4 10.8 1.0
CG A:HIS126 3.5 8.0 1.0
O A:VUV403 3.5 9.2 1.0
OD1 A:ASP232 3.6 8.4 1.0
OG1 A:THR246 3.9 16.8 1.0
CB A:HIS126 4.0 4.6 1.0
CB A:ASP234 4.0 3.9 1.0
N A:HIS126 4.1 3.9 1.0
C A:VUV403 4.2 9.3 1.0
CB A:ASP232 4.2 4.6 1.0
N A:ALA125 4.3 3.6 1.0
NE2 A:HIS126 4.3 9.4 1.0
C1 A:VUV403 4.4 9.5 1.0
OD1 A:ASP128 4.5 10.7 1.0
CD2 A:HIS126 4.5 9.6 1.0
O A:HOH510 4.5 9.8 1.0
CB A:ASP124 4.5 3.9 1.0
CA A:HIS126 4.7 3.6 1.0
CB A:ALA125 4.7 4.2 1.0
OD2 A:ASP128 4.8 12.5 1.0
CA A:ALA125 4.9 3.4 1.0
C A:ALA125 4.9 7.2 1.0
CA A:ASP124 5.0 3.0 1.0

Manganese binding site 3 out of 12 in 7k4g

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Manganese binding site 3 out of 12 in the Human Arginase 1 in Complex with Compound 01.


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Human Arginase 1 in Complex with Compound 01. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mn401

b:6.5
occ:1.00
O B:VUV403 2.0 16.0 1.0
OD2 B:ASP124 2.0 14.9 1.0
OD2 B:ASP128 2.2 10.6 1.0
OD2 B:ASP232 2.3 16.8 1.0
ND1 B:HIS101 2.3 9.2 1.0
O1 B:VUV403 2.6 13.2 1.0
B B:VUV403 2.9 14.6 1.0
CG B:ASP124 3.0 11.3 1.0
CG B:ASP128 3.1 7.2 1.0
CG B:HIS101 3.2 7.5 1.0
CG B:ASP232 3.3 11.9 1.0
CE1 B:HIS101 3.3 8.7 1.0
CB B:HIS101 3.4 4.2 1.0
MN B:MN402 3.4 6.4 1.0
OD1 B:ASP128 3.4 6.4 1.0
OD1 B:ASP124 3.5 10.8 1.0
CB B:ASP232 3.7 4.7 1.0
O2 B:VUV403 3.8 15.0 1.0
O B:HOH501 4.0 50.4 1.0
C B:VUV403 4.0 13.9 1.0
NE1 B:TRP122 4.3 6.8 1.0
CB B:ASP124 4.4 4.5 1.0
CD2 B:HIS101 4.4 9.2 1.0
NE2 B:HIS101 4.4 9.0 1.0
OD1 B:ASP232 4.4 11.7 1.0
CB B:ASP128 4.5 4.2 1.0
CZ2 B:TRP122 4.5 7.3 1.0
O B:HIS141 4.5 8.9 1.0
CE2 B:TRP122 4.8 8.1 1.0
OD2 B:ASP234 4.8 15.0 1.0
CG B:GLU277 4.9 14.9 1.0
CA B:HIS101 4.9 3.4 1.0

Manganese binding site 4 out of 12 in 7k4g

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Manganese binding site 4 out of 12 in the Human Arginase 1 in Complex with Compound 01.


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of Human Arginase 1 in Complex with Compound 01. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mn402

b:6.4
occ:1.00
O1 B:VUV403 2.0 13.2 1.0
OD2 B:ASP234 2.0 15.0 1.0
OD1 B:ASP124 2.2 10.8 1.0
ND1 B:HIS126 2.3 7.9 1.0
OD1 B:ASP234 2.4 9.0 1.0
CG B:ASP234 2.5 10.2 1.0
OD2 B:ASP232 2.5 16.8 1.0
O2 B:VUV403 2.6 15.0 1.0
B B:VUV403 2.8 14.6 1.0
CE1 B:HIS126 3.1 7.2 1.0
CG B:ASP124 3.1 11.3 1.0
CG B:ASP232 3.3 11.9 1.0
O B:VUV403 3.4 16.0 1.0
MN B:MN401 3.4 6.5 1.0
OD2 B:ASP124 3.4 14.9 1.0
CG B:HIS126 3.5 6.4 1.0
OD1 B:ASP232 3.7 11.7 1.0
CB B:HIS126 3.9 3.5 1.0
CB B:ASP234 4.0 4.5 1.0
OG1 B:THR246 4.0 13.8 1.0
N B:HIS126 4.1 3.4 1.0
C B:VUV403 4.2 13.9 1.0
N B:ALA125 4.2 3.3 1.0
CB B:ASP232 4.3 4.7 1.0
NE2 B:HIS126 4.3 7.5 1.0
C1 B:VUV403 4.5 13.6 1.0
CB B:ASP124 4.5 4.5 1.0
CD2 B:HIS126 4.5 7.8 1.0
OD1 B:ASP128 4.5 6.4 1.0
O B:HOH503 4.6 7.8 1.0
CA B:HIS126 4.6 3.0 1.0
CB B:ALA125 4.7 3.7 1.0
C B:ALA125 4.8 6.5 1.0
CA B:ALA125 4.8 3.0 1.0
OD2 B:ASP128 4.9 10.6 1.0
CA B:ASP124 4.9 3.0 1.0

Manganese binding site 5 out of 12 in 7k4g

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Manganese binding site 5 out of 12 in the Human Arginase 1 in Complex with Compound 01.


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 5 of Human Arginase 1 in Complex with Compound 01. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mn401

b:4.2
occ:1.00
O1 C:VUV403 2.0 6.4 1.0
OD1 C:ASP124 2.1 9.3 1.0
OD2 C:ASP234 2.2 14.2 1.0
ND1 C:HIS126 2.3 9.4 1.0
OD1 C:ASP234 2.3 6.6 1.0
CG C:ASP234 2.5 8.5 1.0
OD2 C:ASP232 2.6 11.6 1.0
O2 C:VUV403 2.8 7.5 1.0
B C:VUV403 3.0 6.8 1.0
CG C:ASP124 3.0 8.7 1.0
CE1 C:HIS126 3.1 8.9 1.0
CG C:ASP232 3.3 8.6 1.0
OD2 C:ASP124 3.3 11.1 1.0
MN C:MN402 3.3 4.5 1.0
CG C:HIS126 3.4 7.7 1.0
O C:VUV403 3.7 7.3 1.0
OD1 C:ASP232 3.7 8.1 1.0
CB C:HIS126 3.9 4.5 1.0
N C:HIS126 4.0 3.9 1.0
CB C:ASP234 4.1 4.4 1.0
OG1 C:THR246 4.1 18.8 1.0
N C:ALA125 4.1 3.6 1.0
CB C:ASP232 4.2 4.5 1.0
C C:VUV403 4.3 6.1 1.0
NE2 C:HIS126 4.3 9.2 1.0
CB C:ASP124 4.4 4.0 1.0
OD1 C:ASP128 4.4 10.4 1.0
C1 C:VUV403 4.5 6.3 1.0
CD2 C:HIS126 4.5 9.5 1.0
CA C:HIS126 4.6 3.6 1.0
CB C:ALA125 4.6 4.6 1.0
O C:HOH519 4.7 3.7 1.0
OD2 C:ASP128 4.8 11.0 1.0
CA C:ALA125 4.8 3.6 1.0
CA C:ASP124 4.8 3.0 1.0
C C:ALA125 4.8 7.3 1.0
C C:ASP124 4.9 6.4 1.0

Manganese binding site 6 out of 12 in 7k4g

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Manganese binding site 6 out of 12 in the Human Arginase 1 in Complex with Compound 01.


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 6 of Human Arginase 1 in Complex with Compound 01. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mn402

b:4.5
occ:1.00
OD2 C:ASP124 2.0 11.1 1.0
ND1 C:HIS101 2.1 8.3 1.0
OD2 C:ASP128 2.1 11.0 1.0
OD2 C:ASP232 2.2 11.6 1.0
O C:VUV403 2.3 7.3 1.0
O1 C:VUV403 2.5 6.4 1.0
B C:VUV403 3.0 6.8 1.0
CG C:HIS101 3.0 6.7 1.0
CG C:ASP128 3.0 9.8 1.0
CG C:ASP124 3.0 8.7 1.0
CE1 C:HIS101 3.1 7.5 1.0
CB C:HIS101 3.3 3.5 1.0
CG C:ASP232 3.3 8.6 1.0
MN C:MN401 3.3 4.2 1.0
OD1 C:ASP128 3.4 10.4 1.0
OD1 C:ASP124 3.4 9.3 1.0
CB C:ASP232 3.7 4.5 1.0
O2 C:VUV403 3.8 7.5 1.0
CD2 C:HIS101 4.1 8.1 1.0
C C:VUV403 4.2 6.1 1.0
NE2 C:HIS101 4.2 7.8 1.0
O C:HIS141 4.3 8.0 1.0
CB C:ASP124 4.4 4.0 1.0
OD1 C:ASP232 4.4 8.1 1.0
CB C:ASP128 4.4 4.3 1.0
NE1 C:TRP122 4.4 6.1 1.0
CZ2 C:TRP122 4.6 7.2 1.0
CG C:GLU277 4.7 12.4 1.0
OE2 C:GLU277 4.7 16.9 1.0
CA C:HIS101 4.8 3.1 1.0
OD2 C:ASP234 4.9 14.2 1.0
CE2 C:TRP122 4.9 7.7 1.0
OD1 C:ASP234 5.0 6.6 1.0

Manganese binding site 7 out of 12 in 7k4g

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Manganese binding site 7 out of 12 in the Human Arginase 1 in Complex with Compound 01.


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 7 of Human Arginase 1 in Complex with Compound 01. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mn401

b:3.8
occ:1.00
OD2 D:ASP124 2.0 14.5 1.0
O D:VUV403 2.1 5.8 1.0
ND1 D:HIS101 2.1 9.6 1.0
OD2 D:ASP232 2.1 16.9 1.0
OD2 D:ASP128 2.3 15.2 1.0
O1 D:VUV403 2.5 8.2 1.0
B D:VUV403 2.9 7.6 1.0
CG D:ASP124 3.0 10.5 1.0
CG D:HIS101 3.1 7.9 1.0
CE1 D:HIS101 3.1 9.1 1.0
CG D:ASP128 3.2 11.2 1.0
CG D:ASP232 3.2 12.1 1.0
MN D:MN402 3.3 6.2 1.0
CB D:HIS101 3.3 4.6 1.0
OD1 D:ASP128 3.4 11.1 1.0
OD1 D:ASP124 3.4 10.3 1.0
CB D:ASP232 3.6 4.3 1.0
O2 D:VUV403 3.8 7.5 1.0
C D:VUV403 4.0 8.2 1.0
CD2 D:HIS101 4.2 9.7 1.0
NE2 D:HIS101 4.3 9.4 1.0
OD1 D:ASP232 4.3 11.6 1.0
CB D:ASP124 4.3 4.3 1.0
NE1 D:TRP122 4.4 6.2 1.0
O D:HIS141 4.4 9.3 1.0
CB D:ASP128 4.6 4.8 1.0
CZ2 D:TRP122 4.7 6.7 1.0
CG D:GLU277 4.7 12.2 1.0
OD2 D:ASP234 4.8 17.6 1.0
OE2 D:GLU277 4.8 10.2 1.0
CA D:HIS101 4.9 4.0 1.0
ND1 D:HIS126 4.9 8.2 1.0
CE2 D:TRP122 4.9 7.5 1.0
OD1 D:ASP234 5.0 11.9 1.0

Manganese binding site 8 out of 12 in 7k4g

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Manganese binding site 8 out of 12 in the Human Arginase 1 in Complex with Compound 01.


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 8 of Human Arginase 1 in Complex with Compound 01. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mn402

b:6.2
occ:1.00
OD1 D:ASP124 2.1 10.3 1.0
O D:VUV403 2.1 5.8 1.0
OD2 D:ASP234 2.2 17.6 1.0
ND1 D:HIS126 2.2 8.2 1.0
OD1 D:ASP234 2.2 11.9 1.0
CG D:ASP234 2.5 12.1 1.0
OD2 D:ASP232 2.5 16.9 1.0
O2 D:VUV403 2.7 7.5 1.0
CE1 D:HIS126 3.0 7.6 1.0
B D:VUV403 3.0 7.6 1.0
CG D:ASP124 3.1 10.5 1.0
CG D:ASP232 3.3 12.1 1.0
MN D:MN401 3.3 3.8 1.0
CG D:HIS126 3.4 6.7 1.0
OD2 D:ASP124 3.4 14.5 1.0
OD1 D:ASP232 3.8 11.6 1.0
O1 D:VUV403 3.8 8.2 1.0
CB D:HIS126 3.9 3.5 1.0
CB D:ASP234 4.0 4.6 1.0
N D:HIS126 4.0 3.5 1.0
N D:ALA125 4.2 3.7 1.0
NE2 D:HIS126 4.2 7.9 1.0
CB D:ASP232 4.2 4.3 1.0
OG1 D:THR246 4.2 15.8 1.0
C D:VUV403 4.2 8.2 1.0
CD2 D:HIS126 4.4 8.2 1.0
C1 D:VUV403 4.4 8.9 1.0
CB D:ASP124 4.4 4.3 1.0
OD1 D:ASP128 4.5 11.1 1.0
CA D:HIS126 4.6 3.0 1.0
CB D:ALA125 4.6 4.3 1.0
CA D:ALA125 4.8 3.6 1.0
C D:ALA125 4.9 7.2 1.0
CA D:ASP124 4.9 3.0 1.0
O D:THR246 5.0 8.2 1.0
C D:ASP124 5.0 7.1 1.0
CA D:ASP234 5.0 3.0 1.0

Manganese binding site 9 out of 12 in 7k4g

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Manganese binding site 9 out of 12 in the Human Arginase 1 in Complex with Compound 01.


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 9 of Human Arginase 1 in Complex with Compound 01. within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Mn401

b:11.8
occ:1.00
OD2 E:ASP124 2.0 18.0 1.0
ND1 E:HIS101 2.1 19.8 1.0
OD2 E:ASP128 2.2 18.5 1.0
OD2 E:ASP232 2.2 25.3 1.0
O1 E:VUV403 2.8 23.7 1.0
O2 E:VUV403 2.9 23.9 1.0
CG E:HIS101 3.0 18.1 1.0
CG E:ASP124 3.1 14.5 1.0
CE1 E:HIS101 3.1 19.3 1.0
CG E:ASP128 3.1 14.7 1.0
CB E:HIS101 3.2 14.6 1.0
B E:VUV403 3.3 23.3 1.0
MN E:MN402 3.3 7.9 1.0
CG E:ASP232 3.3 19.5 1.0
OD1 E:ASP128 3.4 15.3 1.0
OD1 E:ASP124 3.5 14.7 1.0
O E:VUV403 3.6 23.6 1.0
CB E:ASP232 3.8 10.1 1.0
CD2 E:HIS101 4.1 19.8 1.0
NE2 E:HIS101 4.2 19.6 1.0
O E:HIS141 4.3 15.8 1.0
CB E:ASP124 4.4 7.2 1.0
OD1 E:ASP232 4.4 20.2 1.0
NE1 E:TRP122 4.5 9.3 1.0
CB E:ASP128 4.5 7.6 1.0
CZ2 E:TRP122 4.6 10.1 1.0
OD2 E:ASP234 4.7 21.7 1.0
CA E:HIS101 4.8 13.8 1.0
CG E:GLU277 4.8 21.6 1.0
C E:VUV403 4.8 22.1 1.0
CE2 E:TRP122 4.9 10.7 1.0
OE2 E:GLU277 4.9 31.9 1.0

Manganese binding site 10 out of 12 in 7k4g

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Manganese binding site 10 out of 12 in the Human Arginase 1 in Complex with Compound 01.


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 10 of Human Arginase 1 in Complex with Compound 01. within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Mn402

b:7.9
occ:1.00
O1 E:VUV403 2.1 23.7 1.0
OD1 E:ASP124 2.2 14.7 1.0
OD2 E:ASP234 2.2 21.7 1.0
OD1 E:ASP234 2.3 15.6 1.0
ND1 E:HIS126 2.3 10.9 1.0
CG E:ASP234 2.5 15.8 1.0
OD2 E:ASP232 2.8 25.3 1.0
CE1 E:HIS126 3.0 10.2 1.0
CG E:ASP124 3.1 14.5 1.0
OD2 E:ASP124 3.3 18.0 1.0
B E:VUV403 3.3 23.3 1.0
MN E:MN401 3.3 11.8 1.0
CG E:ASP232 3.4 19.5 1.0
CG E:HIS126 3.5 9.2 1.0
O2 E:VUV403 3.6 23.9 1.0
OD1 E:ASP232 3.8 20.2 1.0
C E:VUV403 3.9 22.1 1.0
OG1 E:THR246 4.1 20.2 1.0
CB E:ASP234 4.1 8.2 1.0
CB E:HIS126 4.1 5.9 1.0
N E:HIS126 4.2 5.4 1.0
N E:ALA125 4.2 5.6 1.0
NE2 E:HIS126 4.2 10.6 1.0
C1 E:VUV403 4.3 20.6 1.0
CB E:ASP232 4.3 10.1 1.0
O E:VUV403 4.4 23.6 1.0
CB E:ASP124 4.4 7.2 1.0
OD1 E:ASP128 4.5 15.3 1.0
CD2 E:HIS126 4.5 10.8 1.0
CA E:HIS126 4.7 5.2 1.0
CB E:ALA125 4.7 5.9 1.0
OD2 E:ASP128 4.9 18.5 1.0
CA E:ASP124 4.9 5.6 1.0
CA E:ALA125 4.9 5.2 1.0
C E:ALA125 5.0 8.7 1.0

Reference:

D.Li, H.Zhang, T.W.Lyons, M.Lu, A.Achab, Q.Pu, M.Childers, M.J.Mitcheltree, J.Wang, T.A.Martinot, S.E.Mcminn, D.L.Sloman, A.Palani, A.Beard, L.Nogle, S.Gathiaka, J.Sauri, H.Y.Kim, D.Adpressa, P.Spacciapoli, J.R.Miller, R.L.Palte, C.A.Lesburg, J.Cumming, C.Fischer. Comprehensive Strategies to Bicyclic Prolines: Applications in the Synthesis of Potent Arginase Inhibitors. Acs Med.Chem.Lett. V. 12 1678 2021.
ISSN: ISSN 1948-5875
PubMed: 34795856
DOI: 10.1021/ACSMEDCHEMLETT.1C00258
Page generated: Fri Dec 17 11:02:52 2021

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