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 11 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 (46)
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 6V7D ic50 = 22 nM QR4 C11 H24 B N2 O5 [B-](CCC[C....
7 4IE1 - 1EC C9 H21 B N O6 [B-](CCCC[....
8 3MFW Ki = 300 uM B3U C6 H10 N4 O2 c1c([nH]c(....
9 3LP4 Kd = 13100 nM LYS C6 H15 N2 O2 C(CC[NH3+]....
10 3GMZ - ORN C5 H12 N2 O2 C(C[C@@H](....
11 4GSZ - ABH C6 H15 B N O5 [B-](CCCC[....
12 3SJT - 5AB C7 H17 B N O5 [B-](CCCC[....
13 2PLL Kd = 5 nM ABH C6 H15 B N O5 [B-](CCCC[....
14 3MFV Ki = 3000 uM Z70 C7 H12 N4 O2 c1c([nH]c(....
15 4GSV - ABH C6 H15 B N O5 [B-](CCCC[....
16 3DJ8 - EXY C8 H15 N O3 C1[C@H](O1....
17 1WVB - S2C C5 H13 B N O5 S [B-](CCSC[....
18 4HWW ic50 = 223 nM X7A C13 H28 B N2 O5 [B-](CCCC[....
19 3E6V Kd = 147 nM ABH C6 H15 B N O5 [B-](CCCC[....
20 3THH - ABH C6 H15 B N O5 [B-](CCCC[....
21 6V7E ic50 = 2 nM QRA C12 H24 B N2 O5 [B-](CCC[C....
22 3LP7 Kd = 3600 nM HAR C6 H14 N4 O3 C(C[C@@H](....
23 2AEB Kd = 5 nM ABH C6 H15 B N O5 [B-](CCCC[....
24 3THJ - ORN C5 H12 N2 O2 C(C[C@@H](....
25 6V7F ic50 = 14 nM QRJ C12 H26 B N2 O5 [B-](CCC[C....
26 3F80 Kd = 60 uM 6HN C6 H12 N2 O4 C(CC[N+](=....
27 3E6K Kd = 7000 nM ABH C6 H15 B N O5 [B-](CCCC[....
28 4HXQ ic50 = 60 nM X8A C14 H30 B N2 O5 [B-](CCCC[....
29 4GWD - ABH C6 H15 B N O5 [B-](CCCC[....
30 6V7C ic50 = 29 nM QR1 C11 H24 B N2 O5 [B-](CCC[C....
31 4I06 ic50 = 67 nM X8A C14 H30 B N2 O5 [B-](CCCC[....
32 4IXV ic50 = 240 nM XA1 C18 H29 B Cl N2 O5 [B-](CCCC[....
33 4IE3 ic50 = 980 nM 1EE C13 H28 B N2 O6 [B-](CCCC[....
34 4IE2 ic50 = 4500 nM 1EC C9 H21 B N O6 [B-](CCCC[....
35 4HZE ic50 = 509 nM X7A C13 H28 B N2 O5 [B-](CCCC[....
36 6Q37 ic50 = 440 nM HE8 C8 H18 B N2 O5 [B-](CCC[C....
37 6Q39 ic50 = 16 nM HDQ C14 H29 B N3 O5 [B-](CCC[C....
38 4IXU ic50 = 23 nM 38I C20 H30 B Cl2 N2 O5 [B-](CCCC[....
39 1T5G - ARG C6 H15 N4 O2 C(C[C@@H](....
40 1D3V Kd = 0.11 uM ABH C6 H15 B N O5 [B-](CCCC[....
41 1HQG - ORN C5 H12 N2 O2 C(C[C@@H](....
42 1T4T ic50 < 400 uM DIR C4 H10 N4 O3 C([C@@H](C....
43 1T5F Ki = 60 uM DHH C7 H15 N O4 C(CCC(O)O)....
44 1P8R - S2C C5 H13 B N O5 S [B-](CCSC[....
45 1HQ5 Kd = 2.22 uM S2C C5 H13 B N O5 S [B-](CCSC[....
46 3E9B Ki = 4500 nM S2C C5 H13 B N O5 S [B-](CCSC[....
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: 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 11C 0.5 0.888889
10 UN1 0.5 0.888889
11 EXY 0.5 0.685714
12 ALY 0.475 0.621622
13 HRG 0.475 0.638889
14 ONH 0.472222 0.621622
15 2JJ 0.472222 0.657895
16 5OY 0.472222 0.657895
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 HCS 0.4375 0.666667
24 NVA 0.4375 0.689655
25 2NP 0.435897 0.727273
26 REZ 0.422222 0.735294
27 GGL 0.411765 0.851852
28 GLN 0.411765 0.709677
29 DGL 0.411765 0.851852
30 DGN 0.411765 0.709677
31 GLU 0.411765 0.851852
32 0TF 0.404255 0.605263
33 SHR 0.404255 0.78125
34 DBB 0.4 0.642857
35 ABA 0.4 0.642857
36 DSN 0.4 0.612903
37 SER 0.4 0.612903
Similar Ligands (3D)
Ligand no: 1; Ligand: DHH; Similar ligands found: 113
No: Ligand Similarity coefficient
1 MLY 0.9797
2 ARG 0.9716
3 6HN 0.9709
4 MLZ 0.9579
5 PML 0.9518
6 GGB 0.9506
7 M3L 0.9481
8 DAR 0.9459
9 HAR 0.9340
10 LPA 0.9338
11 GVA 0.9336
12 OOG 0.9294
13 2FM 0.9292
14 OCA 0.9284
15 ENW 0.9270
16 IAR 0.9264
17 SLZ 0.9263
18 4JK 0.9248
19 S2C 0.9247
20 DA3 0.9236
21 ILO 0.9235
22 JX7 0.9201
23 NNH 0.9200
24 WT2 0.9198
25 9J6 0.9168
26 NOT 0.9157
27 9YT 0.9144
28 Z70 0.9144
29 5AB 0.9144
30 CLT 0.9130
31 MF3 0.9127
32 4TB 0.9126
33 4ZD 0.9110
34 ENV 0.9090
35 PBN 0.9082
36 4DI 0.9075
37 HOC 0.9060
38 3KJ 0.9060
39 5PV 0.9055
40 NMM 0.9051
41 1PS 0.9049
42 FB6 0.9048
43 TZP 0.9030
44 0L1 0.9026
45 DA2 0.9025
46 OJD 0.9008
47 CUW 0.9007
48 LYN 0.8998
49 TEG 0.8996
50 7XA 0.8995
51 LPB 0.8990
52 VUR 0.8990
53 AHL 0.8990
54 ZZU 0.8986
55 KAP 0.8976
56 XRX 0.8976
57 3H2 0.8974
58 SB7 0.8973
59 RGP 0.8953
60 DNN 0.8951
61 011 0.8950
62 1HS 0.8947
63 PMV 0.8944
64 F98 0.8941
65 DKA 0.8926
66 KNA 0.8917
67 L06 0.8906
68 KPV 0.8905
69 KPC 0.8895
70 EGV 0.8892
71 OC9 0.8873
72 LUQ 0.8869
73 3YP 0.8855
74 SB9 0.8834
75 I38 0.8825
76 PBA 0.8822
77 G3M 0.8819
78 N8C 0.8809
79 IJ6 0.8805
80 NWH 0.8802
81 ODI 0.8797
82 6C4 0.8797
83 8AC 0.8790
84 XRS 0.8790
85 SPD 0.8786
86 O45 0.8776
87 R10 0.8745
88 2OR 0.8740
89 DZA 0.8728
90 P80 0.8725
91 8SZ 0.8715
92 1OV 0.8707
93 XOG 0.8707
94 7OD 0.8706
95 HPL 0.8704
96 PC 0.8696
97 Q06 0.8685
98 FXY 0.8682
99 OYA 0.8678
100 9C2 0.8675
101 AE3 0.8657
102 3OL 0.8654
103 HPN 0.8643
104 2MR 0.8642
105 RED 0.8641
106 D10 0.8625
107 1N5 0.8623
108 MGB 0.8617
109 LVD 0.8617
110 I58 0.8612
111 FB5 0.8589
112 M1T 0.8567
113 KPA 0.8545
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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