Receptor
PDB id Resolution Class Description Source Keywords
4Q3U 2.5 Å EC: 3.5.3.1 CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI ARGINASE IN COMPLEX INHIBITOR NOR-NOHA SCHISTOSOMA MANSONI ARGINASE-DEACETYLASE FOLD HYDROLASE-HYDROLASE INHIBITOR COM
Ref.: CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI ARGINASE, POTENTIAL DRUG TARGET FOR THE TREATMENT OF SCHISTOS BIOCHEMISTRY V. 53 4671 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:404;
C:404;
A:403;
B:404;
C:403;
B:403;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MN D:401;
D:402;
B:401;
A:401;
C:401;
A:402;
C:402;
B:402;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
NNH C:405;
B:405;
D:403;
A:405;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 0.36 uM
176.174 C5 H12 N4 O3 [H]/N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4Q3S 2.11 Å EC: 3.5.3.1 CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI ARGINASE IN COMPLEX INHIBITOR ABHPE SCHISTOSOMA MANSONI ARGINASE-DEACETYLASE FOLD HYDROLASE-HYDROLASE INHIBITOR COM
Ref.: CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI ARGINASE, POTENTIAL DRUG TARGET FOR THE TREATMENT OF SCHISTOS BIOCHEMISTRY V. 53 4671 2014
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 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](....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 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](....
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: NNH; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 NNH 1 1
2 HAR 0.65 0.928571
3 NMM 0.466667 0.688889
4 HRG 0.454545 0.72093
5 NRG 0.44898 0.678571
6 1KJ 0.428571 0.844444
7 AS1 0.423077 0.702128
8 ILO 0.422222 0.608696
9 RPI 0.42 0.698113
10 ONH 0.414634 0.744186
11 HGA 0.414634 0.604167
12 4JK 0.404255 0.652174
13 VUR 0.404255 0.630435
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4Q3S; Ligand: X7A; 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: 4q3s.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4Q3S; Ligand: X7A; 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: 4q3s.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4Q3S; Ligand: X7A; 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: 4q3s.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4Q3S; Ligand: X7A; 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: 4q3s.bio4) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4Q3S; Ligand: X7A; 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: 4q3s.bio4) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4Q3S; Ligand: X7A; 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: 4q3s.bio4) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4Q3S; Ligand: X7A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4q3s.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4Q3S; Ligand: X7A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4q3s.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4Q3S; Ligand: X7A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4q3s.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4Q3S; Ligand: X7A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4q3s.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4Q3S; Ligand: X7A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 4q3s.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 4Q3S; Ligand: X7A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 4q3s.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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