Receptor
PDB id Resolution Class Description Source Keywords
1T5F 2.2 Å EC: 3.5.3.1 ARGINASE I-AOH COMPLEX RATTUS NORVEGICUS ARGINASE AOH HYDROLASE
Ref.: DESIGN OF AMINO ACID ALDEHYDES AS TRANSITION-STATE ANALOGUE INHIBITORS OF ARGINASE J.AM.CHEM.SOC. V. 126 10278 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DHH A:1000;
B:1001;
C:1002;
Valid;
Valid;
Valid;
none;
none;
none;
Ki ~ 60 uM
177.198 C7 H15 N O4 C(CCC...
MN A:1;
A:320;
B:3;
B:5;
C:2;
C:4;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
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
1D3V 1.7 Å EC: 3.5.3.1 CRYSTAL STRUCTURE OF THE BINUCLEAR MANGANESE METALLOENZYME ARGINASE COMPLEXED WITH 2(S)-AMINO-6-BORONOHEXANOIC ACID, A N L-ARGININE ANALOG RATTUS NORVEGICUS BINUCLEAR MANGANESE CLUSTER BORONIC ACID INHIBITOR PERFECTLY TWINNED CRYSTAL HYDROLASE
Ref.: ARGINASE-BORONIC ACID COMPLEX HIGHLIGHTS A PHYSIOLOGICAL ROLE IN ERECTILE FUNCTION. NAT.STRUCT.BIOL. V. 6 1043 1999
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1T5G - ARG C6 H15 N4 O2 C(C[C@@H](....
2 1D3V Kd = 0.11 uM ABH C6 H15 B N O5 [B-](CCCC[....
3 1HQG - ORN C5 H12 N2 O2 C(C[C@@H](....
4 1T4T ic50 < 400 uM DIR C4 H10 N4 O3 C([C@@H](C....
5 1T5F Ki ~ 60 uM DHH C7 H15 N O4 C(CCC(O)O)....
6 1P8R - S2C C5 H13 B N O5 S [B-](CCSC[....
7 1HQ5 Kd = 2.22 uM S2C C5 H13 B N O5 S [B-](CCSC[....
8 3E9B Ki = 4500 nM S2C C5 H13 B N O5 S [B-](CCSC[....
70% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 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 6Q37 ic50 = 440 nM HE8 C8 H18 B N2 O5 [B-](CCC[C....
33 6Q39 ic50 = 16 nM HDQ C14 H29 B N3 O5 [B-](CCC[C....
34 4IXU ic50 = 290 nM 38I C20 H30 B Cl2 N2 O5 [B-](CCCC[....
35 1T5G - ARG C6 H15 N4 O2 C(C[C@@H](....
36 1D3V Kd = 0.11 uM ABH C6 H15 B N O5 [B-](CCCC[....
37 1HQG - ORN C5 H12 N2 O2 C(C[C@@H](....
38 1T4T ic50 < 400 uM DIR C4 H10 N4 O3 C([C@@H](C....
39 1T5F Ki ~ 60 uM DHH C7 H15 N O4 C(CCC(O)O)....
40 1P8R - S2C C5 H13 B N O5 S [B-](CCSC[....
41 1HQ5 Kd = 2.22 uM S2C C5 H13 B N O5 S [B-](CCSC[....
42 3E9B Ki = 4500 nM S2C C5 H13 B N O5 S [B-](CCSC[....
50% Homology Family (57)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 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 6Q37 ic50 = 440 nM HE8 C8 H18 B N2 O5 [B-](CCC[C....
40 6Q39 ic50 = 16 nM HDQ C14 H29 B N3 O5 [B-](CCC[C....
41 4IXU ic50 = 290 nM 38I C20 H30 B Cl2 N2 O5 [B-](CCCC[....
42 4IU4 Ki ~ 10 uM S2C C5 H13 B N O5 S [B-](CCSC[....
43 4IU1 Ki ~ 50 uM NNH C5 H12 N4 O3 [H]/N=C(/N....
44 4IU5 - ORN C5 H12 N2 O2 C(C[C@@H](....
45 4IU0 Ki = 1.3 uM ABH C6 H15 B N O5 [B-](CCCC[....
46 1T5G - ARG C6 H15 N4 O2 C(C[C@@H](....
47 1D3V Kd = 0.11 uM ABH C6 H15 B N O5 [B-](CCCC[....
48 1HQG - ORN C5 H12 N2 O2 C(C[C@@H](....
49 1T4T ic50 < 400 uM DIR C4 H10 N4 O3 C([C@@H](C....
50 1T5F Ki ~ 60 uM DHH C7 H15 N O4 C(CCC(O)O)....
51 1P8R - S2C C5 H13 B N O5 S [B-](CCSC[....
52 1HQ5 Kd = 2.22 uM S2C C5 H13 B N O5 S [B-](CCSC[....
53 3E9B Ki = 4500 nM S2C C5 H13 B N O5 S [B-](CCSC[....
54 5ZEE - HAR C6 H14 N4 O3 C(C[C@@H](....
55 5ZEF - NVA C5 H11 N O2 CCC[C@@H](....
56 5CEV - LYS C6 H15 N2 O2 C(CC[NH3+]....
57 3CEV - ARG C6 H15 N4 O2 C(C[C@@H](....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DHH; Similar ligands found: 37
No: Ligand ECFP6 Tc MDL keys Tc
1 DHH 1 1
2 DLY 0.59375 0.733333
3 API 0.586207 0.821429
4 LYS 0.575758 0.709677
5 NPI 0.558824 0.925926
6 ORN 0.53125 0.7
7 ABH 0.527778 0.666667
8 NLE 0.515152 0.7
9 UN1 0.5 0.888889
10 EXY 0.5 0.685714
11 11C 0.5 0.888889
12 ALY 0.475 0.621622
13 HRG 0.475 0.638889
14 5OY 0.472222 0.657895
15 2JJ 0.472222 0.657895
16 ONH 0.472222 0.621622
17 6CL 0.459459 0.793103
18 26P 0.459459 0.8
19 DAB 0.451613 0.625
20 HSE 0.451613 0.709677
21 CIR 0.447368 0.621622
22 5CT 0.444444 0.666667
23 NVA 0.4375 0.689655
24 HCS 0.4375 0.666667
25 2NP 0.435897 0.727273
26 REZ 0.422222 0.735294
27 DGL 0.411765 0.851852
28 GLU 0.411765 0.851852
29 GLN 0.411765 0.709677
30 GGL 0.411765 0.851852
31 DGN 0.411765 0.709677
32 SHR 0.404255 0.78125
33 0TF 0.404255 0.605263
34 SER 0.4 0.612903
35 DBB 0.4 0.642857
36 DSN 0.4 0.612903
37 ABA 0.4 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1D3V; 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: 1d3v.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1D3V; 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: 1d3v.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1D3V; 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: 1d3v.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1D3V; Ligand: ABH; Similar sites found with APoc: 2
This union binding pocket(no: 4) in the query (biounit: 1d3v.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1WOG 16D 39.3443
2 1WOG 16D 39.3443
Pocket No.: 5; Query (leader) PDB : 1D3V; 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: 1d3v.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1D3V; 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: 1d3v.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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