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Manganese in PDB 1r1o: Amino Acid Sulfonamides As Transition-State Analogue Inhibitors of Arginase

Enzymatic activity of Amino Acid Sulfonamides As Transition-State Analogue Inhibitors of Arginase

All present enzymatic activity of Amino Acid Sulfonamides As Transition-State Analogue Inhibitors of Arginase:
3.5.3.1;

Protein crystallography data

The structure of Amino Acid Sulfonamides As Transition-State Analogue Inhibitors of Arginase, PDB code: 1r1o was solved by E.Cama, H.Shin, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.80
Space group P 32
Cell size a, b, c (Å), α, β, γ (°) 88.940, 88.940, 112.540, 90.00, 90.00, 120.00
R / Rfree (%) 25.1 / 29

Manganese Binding Sites:

The binding sites of Manganese atom in the Amino Acid Sulfonamides As Transition-State Analogue Inhibitors of Arginase (pdb code 1r1o). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 6 binding sites of Manganese where determined in the Amino Acid Sulfonamides As Transition-State Analogue Inhibitors of Arginase, PDB code: 1r1o:
Jump to Manganese binding site number: 1; 2; 3; 4; 5; 6;

Manganese binding site 1 out of 6 in 1r1o

Go back to Manganese Binding Sites List in 1r1o
Manganese binding site 1 out of 6 in the Amino Acid Sulfonamides As Transition-State Analogue Inhibitors of Arginase


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Amino Acid Sulfonamides As Transition-State Analogue Inhibitors of Arginase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn500

b:51.6
occ:1.00
 N12 A:SDC1000 2.0 91.0 1.0
OD1 A:ASP232 2.2 65.1 1.0
OD1 A:ASP128 2.2 62.2 1.0
ND1 A:HIS101 2.2 50.0 1.0
OD1 A:ASP124 2.2 51.6 1.0
O13 A:SDC1000 2.5 91.2 1.0
S10 A:SDC1000 2.8 94.3 1.0
CG A:HIS101 3.1 50.2 1.0
CG A:ASP128 3.2 63.4 1.0
CE1 A:HIS101 3.2 48.5 1.0
CG A:ASP232 3.3 66.8 1.0
O11 A:SDC1000 3.3 92.8 1.0
CG A:ASP124 3.4 53.7 1.0
CB A:HIS101 3.4 51.7 1.0
MN A:MN501 3.5 47.0 1.0
OD2 A:ASP128 3.6 64.3 1.0
CB A:ASP232 3.8 64.1 1.0
OD2 A:ASP124 3.9 58.3 1.0
CD2 A:HIS101 4.3 49.7 1.0
NE2 A:HIS101 4.3 49.1 1.0
C09 A:SDC1000 4.3 92.4 1.0
OD2 A:ASP232 4.3 68.5 1.0
O A:HIS141 4.4 67.1 1.0
CZ2 A:TRP122 4.4 64.0 1.0
CB A:ASP128 4.5 63.3 1.0
OE2 A:GLU277 4.5 65.3 1.0
CB A:ASP124 4.6 51.4 1.0
NE1 A:TRP122 4.6 65.3 1.0
OD2 A:ASP234 4.8 63.2 1.0
CG A:GLU277 4.8 66.0 1.0
CE2 A:TRP122 4.9 64.3 1.0
CA A:HIS101 4.9 59.5 1.0
C08 A:SDC1000 5.0 93.2 1.0

Manganese binding site 2 out of 6 in 1r1o

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Manganese binding site 2 out of 6 in the Amino Acid Sulfonamides As Transition-State Analogue Inhibitors of Arginase


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Amino Acid Sulfonamides As Transition-State Analogue Inhibitors of Arginase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn501

b:47.0
occ:1.00
 N12 A:SDC1000 1.9 91.0 1.0
ND1 A:HIS126 2.2 27.2 1.0
OD2 A:ASP234 2.3 63.2 1.0
OD2 A:ASP124 2.4 58.3 1.0
OD1 A:ASP234 2.5 64.6 1.0
CG A:ASP234 2.7 64.0 1.0
OD1 A:ASP232 2.8 65.1 1.0
CE1 A:HIS126 3.0 31.1 1.0
S10 A:SDC1000 3.0 94.3 1.0
CG A:ASP124 3.1 53.7 1.0
O11 A:SDC1000 3.2 92.8 1.0
CG A:ASP232 3.2 66.8 1.0
OD1 A:ASP124 3.3 51.6 1.0
CG A:HIS126 3.3 28.8 1.0
O A:HOH639 3.3 43.9 1.0
C09 A:SDC1000 3.4 92.4 1.0
OD2 A:ASP232 3.4 68.5 1.0
MN A:MN500 3.5 51.6 1.0
CB A:HIS126 3.8 29.7 1.0
N A:HIS126 3.9 44.4 1.0
N A:ALA125 4.0 45.0 1.0
O13 A:SDC1000 4.1 91.2 1.0
NE2 A:HIS126 4.2 30.8 1.0
CB A:ASP234 4.2 63.8 1.0
CB A:ASP232 4.3 64.1 1.0
CD2 A:HIS126 4.3 29.3 1.0
CA A:HIS126 4.4 43.7 1.0
CB A:ASP124 4.5 51.4 1.0
CB A:ALA125 4.5 47.8 1.0
CA A:ALA125 4.7 45.0 1.0
OD2 A:ASP128 4.7 64.3 1.0
C A:ALA125 4.7 44.6 1.0
C08 A:SDC1000 4.8 93.2 1.0
OD1 A:ASP128 4.8 62.2 1.0
CA A:ASP124 4.9 44.8 1.0
C A:ASP124 4.9 45.3 1.0

Manganese binding site 3 out of 6 in 1r1o

Go back to Manganese Binding Sites List in 1r1o
Manganese binding site 3 out of 6 in the Amino Acid Sulfonamides As Transition-State Analogue Inhibitors of Arginase


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Amino Acid Sulfonamides As Transition-State Analogue Inhibitors of Arginase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mn502

b:44.4
occ:1.00
 N12 B:SDC1001 1.9 91.0 1.0
OD1 B:ASP128 2.1 30.9 1.0
OD1 B:ASP232 2.2 55.0 1.0
OD1 B:ASP124 2.2 46.2 1.0
ND1 B:HIS101 2.2 33.6 1.0
O13 B:SDC1001 2.4 91.2 1.0
S10 B:SDC1001 2.7 94.3 1.0
CG B:ASP128 3.2 32.7 1.0
CG B:HIS101 3.2 35.8 1.0
CE1 B:HIS101 3.2 33.3 1.0
O11 B:SDC1001 3.3 92.8 1.0
CG B:ASP232 3.3 56.1 1.0
CG B:ASP124 3.4 47.2 1.0
CB B:HIS101 3.4 39.9 1.0
MN B:MN503 3.5 43.0 1.0
OD2 B:ASP128 3.6 30.0 1.0
CB B:ASP232 3.8 54.6 1.0
OD2 B:ASP124 3.9 49.9 1.0
C09 B:SDC1001 4.3 92.4 1.0
CD2 B:HIS101 4.3 34.5 1.0
NE2 B:HIS101 4.3 31.5 1.0
OD2 B:ASP232 4.4 55.4 1.0
O B:HIS141 4.4 49.7 1.0
CZ2 B:TRP122 4.5 35.0 1.0
CB B:ASP128 4.5 35.2 1.0
CB B:ASP124 4.5 46.3 1.0
OE2 B:GLU277 4.6 69.2 1.0
NE1 B:TRP122 4.6 34.0 1.0
OD2 B:ASP234 4.8 54.6 1.0
CG B:GLU277 4.8 68.5 1.0
CE2 B:TRP122 4.9 34.4 1.0
C08 B:SDC1001 5.0 93.2 1.0
CA B:HIS101 5.0 56.2 1.0

Manganese binding site 4 out of 6 in 1r1o

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Manganese binding site 4 out of 6 in the Amino Acid Sulfonamides As Transition-State Analogue Inhibitors of Arginase


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of Amino Acid Sulfonamides As Transition-State Analogue Inhibitors of Arginase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mn503

b:43.0
occ:1.00
 N12 B:SDC1001 1.9 91.0 1.0
ND1 B:HIS126 2.2 32.0 1.0
OD2 B:ASP234 2.3 54.6 1.0
OD2 B:ASP124 2.4 49.9 1.0
OD1 B:ASP234 2.5 57.5 1.0
OD1 B:ASP232 2.7 55.0 1.0
CG B:ASP234 2.8 55.4 1.0
CE1 B:HIS126 3.0 34.1 1.0
S10 B:SDC1001 3.0 94.3 1.0
CG B:ASP124 3.1 47.2 1.0
O11 B:SDC1001 3.3 92.8 1.0
OD1 B:ASP124 3.3 46.2 1.0
CG B:HIS126 3.3 32.2 1.0
CG B:ASP232 3.3 56.1 1.0
C09 B:SDC1001 3.4 92.4 1.0
O B:HOH640 3.5 38.9 1.0
MN B:MN502 3.5 44.4 1.0
OD2 B:ASP232 3.7 55.4 1.0
CB B:HIS126 3.7 33.2 1.0
N B:HIS126 3.9 50.1 1.0
N B:ALA125 4.0 44.0 1.0
O13 B:SDC1001 4.1 91.2 1.0
NE2 B:HIS126 4.2 33.3 1.0
CB B:ASP234 4.3 54.9 1.0
CD2 B:HIS126 4.3 32.7 1.0
CB B:ASP232 4.3 54.6 1.0
CA B:HIS126 4.4 48.6 1.0
CB B:ASP124 4.5 46.3 1.0
CB B:ALA125 4.6 43.4 1.0
CA B:ALA125 4.7 42.9 1.0
C B:ALA125 4.7 42.7 1.0
OD2 B:ASP128 4.7 30.0 1.0
C08 B:SDC1001 4.8 93.2 1.0
OD1 B:ASP128 4.8 30.9 1.0
CA B:ASP124 4.9 47.1 1.0
C B:ASP124 4.9 48.2 1.0

Manganese binding site 5 out of 6 in 1r1o

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Manganese binding site 5 out of 6 in the Amino Acid Sulfonamides As Transition-State Analogue Inhibitors of Arginase


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 5 of Amino Acid Sulfonamides As Transition-State Analogue Inhibitors of Arginase within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mn504

b:63.7
occ:1.00
 N12 C:SDC1002 2.0 91.0 1.0
OD1 C:ASP128 2.1 44.5 1.0
OD1 C:ASP124 2.2 49.3 1.0
OD1 C:ASP232 2.2 50.7 1.0
ND1 C:HIS101 2.3 56.1 1.0
O13 C:SDC1002 2.4 91.2 1.0
S10 C:SDC1002 2.8 94.3 1.0
CG C:ASP128 3.1 46.9 1.0
CG C:HIS101 3.2 56.5 1.0
CE1 C:HIS101 3.2 55.8 1.0
O11 C:SDC1002 3.4 92.8 1.0
CG C:ASP232 3.4 53.0 1.0
CG C:ASP124 3.4 48.6 1.0
OD2 C:ASP128 3.4 49.0 1.0
CB C:HIS101 3.4 57.7 1.0
MN C:MN505 3.6 46.8 1.0
CB C:ASP232 3.9 53.0 1.0
OD2 C:ASP124 3.9 50.1 1.0
C09 C:SDC1002 4.3 92.4 1.0
CD2 C:HIS101 4.3 56.2 1.0
NE2 C:HIS101 4.3 56.5 1.0
O C:HIS141 4.4 59.4 1.0
CB C:ASP128 4.4 47.1 1.0
CZ2 C:TRP122 4.4 62.0 1.0
OD2 C:ASP232 4.4 51.9 1.0
NE1 C:TRP122 4.5 62.1 1.0
CB C:ASP124 4.6 48.1 1.0
OE2 C:GLU277 4.6 70.2 1.0
CE2 C:TRP122 4.8 63.0 1.0
OD2 C:ASP234 4.8 59.5 1.0
CG C:GLU277 4.9 71.0 1.0
C08 C:SDC1002 4.9 93.2 1.0
CA C:HIS101 5.0 55.5 1.0

Manganese binding site 6 out of 6 in 1r1o

Go back to Manganese Binding Sites List in 1r1o
Manganese binding site 6 out of 6 in the Amino Acid Sulfonamides As Transition-State Analogue Inhibitors of Arginase


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 6 of Amino Acid Sulfonamides As Transition-State Analogue Inhibitors of Arginase within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mn505

b:46.8
occ:1.00
 N12 C:SDC1002 2.0 91.0 1.0
ND1 C:HIS126 2.2 55.5 1.0
OD2 C:ASP234 2.2 59.5 1.0
OD2 C:ASP124 2.5 50.1 1.0
OD1 C:ASP234 2.5 63.6 1.0
CG C:ASP234 2.7 61.8 1.0
OD1 C:ASP232 2.8 50.7 1.0
CE1 C:HIS126 2.9 55.7 1.0
S10 C:SDC1002 3.0 94.3 1.0
O C:HOH641 3.2 52.9 1.0
CG C:ASP124 3.2 48.6 1.0
O11 C:SDC1002 3.2 92.8 1.0
CG C:ASP232 3.3 53.0 1.0
CG C:HIS126 3.3 55.4 1.0
OD1 C:ASP124 3.3 49.3 1.0
C09 C:SDC1002 3.4 92.4 1.0
OD2 C:ASP232 3.6 51.9 1.0
MN C:MN504 3.6 63.7 1.0
CB C:HIS126 3.8 55.2 1.0
N C:HIS126 4.0 55.1 1.0
N C:ALA125 4.1 56.2 1.0
NE2 C:HIS126 4.1 53.4 1.0
O13 C:SDC1002 4.2 91.2 1.0
CB C:ASP234 4.2 61.5 1.0
CD2 C:HIS126 4.4 55.0 1.0
CB C:ASP232 4.4 53.0 1.0
CA C:HIS126 4.5 54.6 1.0
CB C:ASP124 4.6 48.1 1.0
CB C:ALA125 4.7 43.7 1.0
OD2 C:ASP128 4.7 49.0 1.0
C C:ALA125 4.7 57.8 1.0
CA C:ALA125 4.8 56.5 1.0
C08 C:SDC1002 4.8 93.2 1.0
OD1 C:ASP128 4.9 44.5 1.0
CA C:ASP124 5.0 59.2 1.0

Reference:

E.Cama, H.Shin, D.W.Christianson. Design of Amino Acid Sulfonamides As Transition-State Analogue Inhibitors of Arginase J.Am.Chem.Soc. V. 125 13052 2003.
ISSN: ISSN 0002-7863
PubMed: 14570477
DOI: 10.1021/JA036365B
Page generated: Sat Oct 5 12:16:28 2024

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