Receptor
PDB id Resolution Class Description Source Keywords
3F80 1.6 Å EC: 3.5.3.1 (S)-2-AMINO-6-NITROHEXANOIC ACID BINDS TO HUMAN ARGINASE I THROUGH MULTIPLE NITRO-METAL COORDINATION INTERACTIONS IN T HE BINUCLEAR MANGANESE CLUSTER. RESOLUTION 1.60 A. HOMO SAPIENS NITRONIUM GROUP COORDINATION SURFACE PLASMON RESONANCE ALTERNATIVE SPLICING ARGININE METABOLISM CYTOPLASM DISEASE MUTATION HYDROLASE MANGANESE METAL-BINDING PHOSPHOPROTEIN POLYMORPHISM UREA CYCLE
Ref.: (S)-2-AMINO-6-NITROHEXANOIC ACID BINDS TO HUMAN ARGINASE I THROUGH MULTIPLE NITRO-METAL COORDINATION INTERACTIONS IN THE BINUCLEAR MANGANESE CLUSTER. J.AM.CHEM.SOC. V. 130 17254 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6HN A:551;
A:552;
Valid;
Valid;
none;
none;
Kd = 60 uM
176.17 C6 H12 N2 O4 C(CC[...
MN A:514;
A:515;
B:514;
B:515;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2AEB 1.29 Å EC: 3.5.3.1 CRYSTAL STRUCTURE OF HUMAN ARGINASE I AT 1.29 A RESOLUTION A EXPLORATION OF INHIBITION IN IMMUNE RESPONSE. HOMO SAPIENS HYDROLASE BINUCLEAR MANGANESE CLUSTER BORONIC ACID INHIBITPERFECTLY TWINNED CRYSTAL HYDROLASE-HYDROLASE INHIBITOR CO
Ref.: CRYSTAL STRUCTURE OF HUMAN ARGINASE I AT 1.29 A RES AND EXPLORATION OF INHIBITION IN THE IMMUNE RESPONS PROC.NATL.ACAD.SCI.USA V. 102 13058 2005
Members (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3SKK - 4U7 C7 H15 B F2 N O5 [B-](CCCC[....
2 3GN0 Ki = 3.9 mM DMO C6 H12 F2 N2 O2 C(CC(C(F)F....
3 1WVA Kd = 270 nM S2C C5 H13 B N O5 S [B-](CCSC[....
4 3KV2 Kd = 47.51 nM NNH C5 H12 N4 O3 [H]/N=C(/N....
5 2PHO Kd > 0.1 mM TSZ C H5 N3 S C(=S)(N)NN
6 4IE1 - 1EC C9 H21 B N O6 [B-](CCCC[....
7 3MFW Ki = 300 uM B3U C6 H10 N4 O2 c1c([nH]c(....
8 3LP4 Kd = 13100 nM LYS C6 H15 N2 O2 C(CC[NH3+]....
9 3GMZ - ORN C5 H12 N2 O2 C(C[C@@H](....
10 4GSZ - ABH C6 H15 B N O5 [B-](CCCC[....
11 3SJT - 5AB C7 H17 B N O5 [B-](CCCC[....
12 2PLL Kd = 5 nM ABH C6 H15 B N O5 [B-](CCCC[....
13 3MFV Ki = 3000 uM Z70 C7 H12 N4 O2 c1c([nH]c(....
14 4GSV - ABH C6 H15 B N O5 [B-](CCCC[....
15 3DJ8 - EXY C8 H15 N O3 C1[C@H](O1....
16 1WVB - S2C C5 H13 B N O5 S [B-](CCSC[....
17 4HWW ic50 = 1450 nM X7A C13 H28 B N2 O5 [B-](CCCC[....
18 3E6V Kd = 147 nM ABH C6 H15 B N O5 [B-](CCCC[....
19 3THH - ABH C6 H15 B N O5 [B-](CCCC[....
20 3LP7 Kd = 3600 nM HAR C6 H14 N4 O3 C(C[C@@H](....
21 2AEB Kd = 5 nM ABH C6 H15 B N O5 [B-](CCCC[....
22 3THJ - ORN C5 H12 N2 O2 C(C[C@@H](....
23 3F80 Kd = 60 uM 6HN C6 H12 N2 O4 C(CC[N+](=....
24 3E6K Kd = 7000 nM ABH C6 H15 B N O5 [B-](CCCC[....
25 4HXQ ic50 = 60 nM X8A C14 H30 B N2 O5 [B-](CCCC[....
26 4GWD - ABH C6 H15 B N O5 [B-](CCCC[....
70% Homology Family (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3SKK - 4U7 C7 H15 B F2 N O5 [B-](CCCC[....
2 3GN0 Ki = 3.9 mM DMO C6 H12 F2 N2 O2 C(CC(C(F)F....
3 1WVA Kd = 270 nM S2C C5 H13 B N O5 S [B-](CCSC[....
4 3KV2 Kd = 47.51 nM NNH C5 H12 N4 O3 [H]/N=C(/N....
5 2PHO Kd > 0.1 mM TSZ C H5 N3 S C(=S)(N)NN
6 4IE1 - 1EC C9 H21 B N O6 [B-](CCCC[....
7 3MFW Ki = 300 uM B3U C6 H10 N4 O2 c1c([nH]c(....
8 3LP4 Kd = 13100 nM LYS C6 H15 N2 O2 C(CC[NH3+]....
9 3GMZ - ORN C5 H12 N2 O2 C(C[C@@H](....
10 4GSZ - ABH C6 H15 B N O5 [B-](CCCC[....
11 3SJT - 5AB C7 H17 B N O5 [B-](CCCC[....
12 2PLL Kd = 5 nM ABH C6 H15 B N O5 [B-](CCCC[....
13 3MFV Ki = 3000 uM Z70 C7 H12 N4 O2 c1c([nH]c(....
14 4GSV - ABH C6 H15 B N O5 [B-](CCCC[....
15 3DJ8 - EXY C8 H15 N O3 C1[C@H](O1....
16 1WVB - S2C C5 H13 B N O5 S [B-](CCSC[....
17 4HWW ic50 = 1450 nM X7A C13 H28 B N2 O5 [B-](CCCC[....
18 3E6V Kd = 147 nM ABH C6 H15 B N O5 [B-](CCCC[....
19 3THH - ABH C6 H15 B N O5 [B-](CCCC[....
20 3LP7 Kd = 3600 nM HAR C6 H14 N4 O3 C(C[C@@H](....
21 2AEB Kd = 5 nM ABH C6 H15 B N O5 [B-](CCCC[....
22 3THJ - ORN C5 H12 N2 O2 C(C[C@@H](....
23 3F80 Kd = 60 uM 6HN C6 H12 N2 O4 C(CC[N+](=....
24 3E6K Kd = 7000 nM ABH C6 H15 B N O5 [B-](CCCC[....
25 4HXQ ic50 = 60 nM X8A C14 H30 B N2 O5 [B-](CCCC[....
26 4GWD - ABH C6 H15 B N O5 [B-](CCCC[....
27 4I06 ic50 = 67 nM X8A C14 H30 B N2 O5 [B-](CCCC[....
28 4IXV ic50 = 240 nM XA1 C18 H29 B Cl N2 O5 [B-](CCCC[....
29 4IE3 ic50 = 980 nM 1EE C13 H28 B N2 O6 [B-](CCCC[....
30 4IE2 ic50 = 4500 nM 1EC C9 H21 B N O6 [B-](CCCC[....
31 4HZE ic50 = 1920 nM X7A C13 H28 B N2 O5 [B-](CCCC[....
32 4IXU ic50 = 290 nM 38I C20 H30 B Cl2 N2 O5 [B-](CCCC[....
33 1T5G - ARG C6 H15 N4 O2 C(C[C@@H](....
34 1D3V Kd = 0.11 uM ABH C6 H15 B N O5 [B-](CCCC[....
35 1HQG - ORN C5 H12 N2 O2 C(C[C@@H](....
36 1T4T ic50 < 400 uM DIR C4 H10 N4 O3 C([C@@H](C....
37 1T5F Ki ~ 60 uM DHH C7 H15 N O4 C(CCC(O)O)....
38 1P8R - S2C C5 H13 B N O5 S [B-](CCSC[....
39 1HQ5 Kd = 2.22 uM S2C C5 H13 B N O5 S [B-](CCSC[....
40 3E9B Ki = 4500 nM S2C C5 H13 B N O5 S [B-](CCSC[....
50% Homology Family (53)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4Q3S Kd = 0.26 uM X7A C13 H28 B N2 O5 [B-](CCCC[....
2 4Q42 - ORN C5 H12 N2 O2 C(C[C@@H](....
3 4Q40 - VAL C5 H11 N O2 CC(C)[C@@H....
4 4Q3U Kd = 0.36 uM NNH C5 H12 N4 O3 [H]/N=C(/N....
5 4Q41 - LYS C6 H15 N2 O2 C(CC[NH3+]....
6 4Q3Q Kd = 1.3 uM ABH C6 H15 B N O5 [B-](CCCC[....
7 4Q3T Kd = 0.33 uM HAR C6 H14 N4 O3 C(C[C@@H](....
8 3SKK - 4U7 C7 H15 B F2 N O5 [B-](CCCC[....
9 3GN0 Ki = 3.9 mM DMO C6 H12 F2 N2 O2 C(CC(C(F)F....
10 1WVA Kd = 270 nM S2C C5 H13 B N O5 S [B-](CCSC[....
11 3KV2 Kd = 47.51 nM NNH C5 H12 N4 O3 [H]/N=C(/N....
12 2PHO Kd > 0.1 mM TSZ C H5 N3 S C(=S)(N)NN
13 4IE1 - 1EC C9 H21 B N O6 [B-](CCCC[....
14 3MFW Ki = 300 uM B3U C6 H10 N4 O2 c1c([nH]c(....
15 3LP4 Kd = 13100 nM LYS C6 H15 N2 O2 C(CC[NH3+]....
16 3GMZ - ORN C5 H12 N2 O2 C(C[C@@H](....
17 4GSZ - ABH C6 H15 B N O5 [B-](CCCC[....
18 3SJT - 5AB C7 H17 B N O5 [B-](CCCC[....
19 2PLL Kd = 5 nM ABH C6 H15 B N O5 [B-](CCCC[....
20 3MFV Ki = 3000 uM Z70 C7 H12 N4 O2 c1c([nH]c(....
21 4GSV - ABH C6 H15 B N O5 [B-](CCCC[....
22 3DJ8 - EXY C8 H15 N O3 C1[C@H](O1....
23 1WVB - S2C C5 H13 B N O5 S [B-](CCSC[....
24 4HWW ic50 = 1450 nM X7A C13 H28 B N2 O5 [B-](CCCC[....
25 3E6V Kd = 147 nM ABH C6 H15 B N O5 [B-](CCCC[....
26 3THH - ABH C6 H15 B N O5 [B-](CCCC[....
27 3LP7 Kd = 3600 nM HAR C6 H14 N4 O3 C(C[C@@H](....
28 2AEB Kd = 5 nM ABH C6 H15 B N O5 [B-](CCCC[....
29 3THJ - ORN C5 H12 N2 O2 C(C[C@@H](....
30 3F80 Kd = 60 uM 6HN C6 H12 N2 O4 C(CC[N+](=....
31 3E6K Kd = 7000 nM ABH C6 H15 B N O5 [B-](CCCC[....
32 4HXQ ic50 = 60 nM X8A C14 H30 B N2 O5 [B-](CCCC[....
33 4GWD - ABH C6 H15 B N O5 [B-](CCCC[....
34 4I06 ic50 = 67 nM X8A C14 H30 B N2 O5 [B-](CCCC[....
35 4IXV ic50 = 240 nM XA1 C18 H29 B Cl N2 O5 [B-](CCCC[....
36 4IE3 ic50 = 980 nM 1EE C13 H28 B N2 O6 [B-](CCCC[....
37 4IE2 ic50 = 4500 nM 1EC C9 H21 B N O6 [B-](CCCC[....
38 4HZE ic50 = 1920 nM X7A C13 H28 B N2 O5 [B-](CCCC[....
39 4IXU ic50 = 290 nM 38I C20 H30 B Cl2 N2 O5 [B-](CCCC[....
40 4IU4 Ki ~ 10 uM S2C C5 H13 B N O5 S [B-](CCSC[....
41 4IU1 Ki ~ 50 uM NNH C5 H12 N4 O3 [H]/N=C(/N....
42 4IU5 - ORN C5 H12 N2 O2 C(C[C@@H](....
43 4IU0 Ki = 1.3 uM ABH C6 H15 B N O5 [B-](CCCC[....
44 1T5G - ARG C6 H15 N4 O2 C(C[C@@H](....
45 1D3V Kd = 0.11 uM ABH C6 H15 B N O5 [B-](CCCC[....
46 1HQG - ORN C5 H12 N2 O2 C(C[C@@H](....
47 1T4T ic50 < 400 uM DIR C4 H10 N4 O3 C([C@@H](C....
48 1T5F Ki ~ 60 uM DHH C7 H15 N O4 C(CCC(O)O)....
49 1P8R - S2C C5 H13 B N O5 S [B-](CCSC[....
50 1HQ5 Kd = 2.22 uM S2C C5 H13 B N O5 S [B-](CCSC[....
51 3E9B Ki = 4500 nM S2C C5 H13 B N O5 S [B-](CCSC[....
52 5CEV - LYS C6 H15 N2 O2 C(CC[NH3+]....
53 3CEV - ARG C6 H15 N4 O2 C(C[C@@H](....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6HN; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 6HN 1 1
2 LYS 0.513514 0.604651
3 NPI 0.5 0.619048
4 ABH 0.475 0.62
5 NRG 0.428571 0.696429
6 2JJ 0.425 0.612245
7 ONH 0.425 0.688889
8 5OY 0.425 0.612245
9 NOT 0.422222 0.704545
10 6CL 0.414634 0.619048
11 HAR 0.413043 0.607843
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2AEB; Ligand: ABH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2aeb.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2AEB; Ligand: ABH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2aeb.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2AEB; Ligand: ABH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2aeb.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2AEB; Ligand: ABH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2aeb.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2AEB; Ligand: ABH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2aeb.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2AEB; Ligand: ABH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2aeb.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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