Receptor
PDB id Resolution Class Description Source Keywords
4IU0 1.77 Å EC: 3.5.3.1 CRYSTAL STRUCTURE OF LEISHMANIA MEXICANA ARGINASE IN COMPLEX INHIBITOR ABH LEISHMANIA MEXICANA ARGINASE FOLD HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURE OF ARGINASE FROM LEISHMANIA MEXIC IMPLICATIONS FOR THE INHIBITION OF POLYAMINE BIOSYN PARASITIC INFECTIONS. ARCH.BIOCHEM.BIOPHYS. V. 535 163 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:402;
A:401;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
GOL A:404;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ABH A:403;
Valid;
none;
Ki = 1.3 uM
191.998 C6 H15 B N O5 [B-](...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IU0 1.77 Å EC: 3.5.3.1 CRYSTAL STRUCTURE OF LEISHMANIA MEXICANA ARGINASE IN COMPLEX INHIBITOR ABH LEISHMANIA MEXICANA ARGINASE FOLD HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURE OF ARGINASE FROM LEISHMANIA MEXIC IMPLICATIONS FOR THE INHIBITION OF POLYAMINE BIOSYN PARASITIC INFECTIONS. ARCH.BIOCHEM.BIOPHYS. V. 535 163 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 4IU4 Ki ~ 10 uM S2C C5 H13 B N O5 S [B-](CCSC[....
2 4IU1 Ki ~ 50 uM NNH C5 H12 N4 O3 [H]/N=C(/N....
3 4IU5 - ORN C5 H12 N2 O2 C(C[C@@H](....
4 4IU0 Ki = 1.3 uM ABH C6 H15 B N O5 [B-](CCCC[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4IU4 Ki ~ 10 uM S2C C5 H13 B N O5 S [B-](CCSC[....
2 4IU1 Ki ~ 50 uM NNH C5 H12 N4 O3 [H]/N=C(/N....
3 4IU5 - ORN C5 H12 N2 O2 C(C[C@@H](....
4 4IU0 Ki = 1.3 uM ABH C6 H15 B N O5 [B-](CCCC[....
50% Homology Family (61)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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 6V7D ic50 = 22 nM QR4 C11 H24 B N2 O5 [B-](CCC[C....
14 4IE1 - 1EC C9 H21 B N O6 [B-](CCCC[....
15 3MFW Ki = 300 uM B3U C6 H10 N4 O2 c1c([nH]c(....
16 3LP4 Kd = 13100 nM LYS C6 H15 N2 O2 C(CC[NH3+]....
17 3GMZ - ORN C5 H12 N2 O2 C(C[C@@H](....
18 4GSZ - ABH C6 H15 B N O5 [B-](CCCC[....
19 3SJT - 5AB C7 H17 B N O5 [B-](CCCC[....
20 2PLL Kd = 5 nM ABH C6 H15 B N O5 [B-](CCCC[....
21 3MFV Ki = 3000 uM Z70 C7 H12 N4 O2 c1c([nH]c(....
22 4GSV - ABH C6 H15 B N O5 [B-](CCCC[....
23 3DJ8 - EXY C8 H15 N O3 C1[C@H](O1....
24 1WVB - S2C C5 H13 B N O5 S [B-](CCSC[....
25 4HWW ic50 = 223 nM X7A C13 H28 B N2 O5 [B-](CCCC[....
26 3E6V Kd = 147 nM ABH C6 H15 B N O5 [B-](CCCC[....
27 3THH - ABH C6 H15 B N O5 [B-](CCCC[....
28 6V7E ic50 = 2 nM QRA C12 H24 B N2 O5 [B-](CCC[C....
29 3LP7 Kd = 3600 nM HAR C6 H14 N4 O3 C(C[C@@H](....
30 2AEB Kd = 5 nM ABH C6 H15 B N O5 [B-](CCCC[....
31 3THJ - ORN C5 H12 N2 O2 C(C[C@@H](....
32 6V7F ic50 = 14 nM QRJ C12 H26 B N2 O5 [B-](CCC[C....
33 3F80 Kd = 60 uM 6HN C6 H12 N2 O4 C(CC[N+](=....
34 3E6K Kd = 7000 nM ABH C6 H15 B N O5 [B-](CCCC[....
35 4HXQ ic50 = 60 nM X8A C14 H30 B N2 O5 [B-](CCCC[....
36 4GWD - ABH C6 H15 B N O5 [B-](CCCC[....
37 6V7C ic50 = 29 nM QR1 C11 H24 B N2 O5 [B-](CCC[C....
38 4I06 ic50 = 67 nM X8A C14 H30 B N2 O5 [B-](CCCC[....
39 4IXV ic50 = 240 nM XA1 C18 H29 B Cl N2 O5 [B-](CCCC[....
40 4IE3 ic50 = 980 nM 1EE C13 H28 B N2 O6 [B-](CCCC[....
41 4IE2 ic50 = 4500 nM 1EC C9 H21 B N O6 [B-](CCCC[....
42 4HZE ic50 = 509 nM X7A C13 H28 B N2 O5 [B-](CCCC[....
43 6Q37 ic50 = 440 nM HE8 C8 H18 B N2 O5 [B-](CCC[C....
44 6Q39 ic50 = 16 nM HDQ C14 H29 B N3 O5 [B-](CCC[C....
45 4IXU ic50 = 23 nM 38I C20 H30 B Cl2 N2 O5 [B-](CCCC[....
46 4IU4 Ki ~ 10 uM S2C C5 H13 B N O5 S [B-](CCSC[....
47 4IU1 Ki ~ 50 uM NNH C5 H12 N4 O3 [H]/N=C(/N....
48 4IU5 - ORN C5 H12 N2 O2 C(C[C@@H](....
49 4IU0 Ki = 1.3 uM ABH C6 H15 B N O5 [B-](CCCC[....
50 1T5G - ARG C6 H15 N4 O2 C(C[C@@H](....
51 1D3V Kd = 0.11 uM ABH C6 H15 B N O5 [B-](CCCC[....
52 1HQG - ORN C5 H12 N2 O2 C(C[C@@H](....
53 1T4T ic50 < 400 uM DIR C4 H10 N4 O3 C([C@@H](C....
54 1T5F Ki = 60 uM DHH C7 H15 N O4 C(CCC(O)O)....
55 1P8R - S2C C5 H13 B N O5 S [B-](CCSC[....
56 1HQ5 Kd = 2.22 uM S2C C5 H13 B N O5 S [B-](CCSC[....
57 3E9B Ki = 4500 nM S2C C5 H13 B N O5 S [B-](CCSC[....
58 5ZEE - HAR C6 H14 N4 O3 C(C[C@@H](....
59 5ZEF - NVA C5 H11 N O2 CCC[C@@H](....
60 5CEV - LYS C6 H15 N2 O2 C(CC[NH3+]....
61 3CEV - ARG C6 H15 N4 O2 C(C[C@@H](....
Polypharmacology
Similar Ligands (2D)
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 UN1 0.459459 0.6
6 11C 0.459459 0.6
7 5OY 0.435897 0.853659
8 2JJ 0.435897 0.853659
Similar Ligands (3D)
Ligand no: 1; Ligand: ABH; Similar ligands found: 44
No: Ligand Similarity coefficient
1 ARG 0.9712
2 5AB 0.9711
3 S2C 0.9679
4 EXY 0.9664
5 MLY 0.9620
6 HAR 0.9597
7 M3L 0.9458
8 DAR 0.9419
9 CIR 0.9394
10 4JK 0.9382
11 FB6 0.9333
12 26P 0.9270
13 MLZ 0.9249
14 API 0.9236
15 RGP 0.9193
16 R10 0.9173
17 PML 0.9159
18 GVA 0.9072
19 NOT 0.9034
20 Z70 0.9014
21 NNH 0.9012
22 PMV 0.8985
23 KPV 0.8984
24 DA2 0.8976
25 3KJ 0.8970
26 TEG 0.8913
27 ALY 0.8895
28 SB7 0.8882
29 SLZ 0.8854
30 MF3 0.8844
31 A5P 0.8833
32 1HS 0.8812
33 ENV 0.8806
34 HE8 0.8798
35 1PS 0.8774
36 0L1 0.8721
37 TBJ 0.8716
38 LYS 0.8708
39 DER 0.8658
40 PC 0.8629
41 1OV 0.8609
42 4U7 0.8604
43 5TO 0.8536
44 S7D 0.8528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IU0; 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: 4iu0.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4IU0; 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: 4iu0.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4IU0; 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: 4iu0.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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