Receptor
PDB id Resolution Class Description Source Keywords
3E9B 2.15 Å EC: 3.5.3.1 X-RAY STRUCTURE OF RAT ARGINASE I-T135A MUTANT: THE COMPLEX RATTUS NORVEGICUS AMINO ACID RECOGNITION ARGINASE MUTANT T135A BEC ARGININMETABOLISM HYDROLASE MANGANESE METAL-BINDING PHOSPHOPROUREA CYCLE
Ref.: PROBING THE SPECIFICITY DETERMINANTS OF AMINO ACID RECOGNITION BY ARGINASE. BIOCHEMISTRY V. 48 121 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:500;
A:501;
B:500;
B:501;
C:500;
C:501;
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...
S2C A:502;
B:502;
C:502;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 4500 nM
210.036 C5 H13 B N O5 S [B-](...
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: S2C; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 S2C 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: S2C; Similar ligands found: 58
No: Ligand Similarity coefficient
1 ABH 0.9679
2 M3L 0.9386
3 5AB 0.9365
4 6HN 0.9358
5 CIR 0.9325
6 ARG 0.9322
7 DAR 0.9322
8 NPI 0.9247
9 DHH 0.9247
10 EXY 0.9235
11 1PS 0.9232
12 HAR 0.9223
13 WT2 0.9203
14 4JK 0.9183
15 ALY 0.9170
16 MLY 0.9164
17 TZP 0.9154
18 GGB 0.9146
19 HRG 0.9131
20 JX7 0.9130
21 26P 0.9081
22 VUR 0.9080
23 3KJ 0.9079
24 DA2 0.9070
25 NOT 0.9044
26 FB6 0.8992
27 LPA 0.8981
28 RGP 0.8967
29 PML 0.8952
30 KAP 0.8942
31 API 0.8941
32 6CL 0.8940
33 3CX 0.8936
34 4DI 0.8925
35 TEG 0.8915
36 KPV 0.8889
37 19N 0.8877
38 5KJ 0.8876
39 GVA 0.8859
40 G3M 0.8858
41 OJD 0.8856
42 GHQ 0.8852
43 NNH 0.8808
44 TBJ 0.8781
45 MLZ 0.8781
46 PLP 0.8780
47 A5P 0.8753
48 6C5 0.8742
49 4U7 0.8689
50 PLR 0.8679
51 SNR 0.8661
52 3H2 0.8644
53 1OV 0.8638
54 SLZ 0.8637
55 0QA 0.8635
56 5TO 0.8581
57 ZIP 0.8576
58 AOY 0.8530
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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