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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ABH A:551;
B:552;
Valid;
Valid;
none;
none;
Kd = 5 nM
191.998 C6 H15 B N O5 [B-](...
MN A:2362;
A:2363;
B:1362;
B:1363;
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: ABH; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 ABH 1 1
2 DHH 0.527778 0.666667
3 NPI 0.513514 0.625
4 6HN 0.475 0.62
5 11C 0.459459 0.6
6 UN1 0.459459 0.6
7 2JJ 0.435897 0.853659
8 5OY 0.435897 0.853659
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: 31
This union binding pocket(no: 1) in the query (biounit: 2aeb.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1SQS TLA 2.06612
2 1TD2 PXL 2.09059
3 3ZOK GLY 2.48447
4 2VYT MLZ 2.71493
5 4L80 OXL 2.79503
6 2XZ9 PYR 3.41615
7 3GDN MXN 3.72671
8 5BSZ THM 4
9 1D8C SOR 4.03727
10 5I8T LAC 5.02793
11 4ZDM GLY 5.36398
12 4TR1 GSH 5.43478
13 5JVB 2PO 5.71429
14 6A6A DAL 5.77778
15 5BXA MAN 5.90062
16 6E8I PTR 6.50888
17 1U1J MET 6.8323
18 1MAI I3P 6.87023
19 3TTY GLA 7.14286
20 3RMK BML 7.22892
21 5O2J 2PO 7.69231
22 4H4D 10E 8.04954
23 4YKI GLY 9.76562
24 5GZ9 MAN 9.83607
25 5LQ8 GB 9.92908
26 1KJ1 MAN 10.0917
27 5WHU SIA 13.4228
28 5WHU SIA GAL GLC 13.4228
29 4XFR CIT 15.528
30 1R1Q ACE ARG GLU PTR VAL ASN VAL 26
31 1WOG 16D 39.3443
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: 17
This union binding pocket(no: 4) in the query (biounit: 2aeb.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1DFO PLG 1.86335
2 4LZJ 22H 1.9802
3 3VZ3 SSN 2.17391
4 2EB5 OXL 2.24719
5 6C8X BVR 3.0303
6 4ZLU ADP 3.10559
7 4ZLU 4PW 3.10559
8 4XWM CBI 3.10559
9 2RAB FAD 4.03727
10 5JJR 68E 4.34783
11 5HMY LNY 4.34783
12 5BJX UDP 4.96894
13 5BJX NAD 4.96894
14 1H2K OGA 4.96894
15 1H2M OGA 4.96894
16 3P3N AKG 4.96894
17 5AB1 BCD TA5 HP6 MAN 9
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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