Receptor
PDB id Resolution Class Description Source Keywords
2PHO 1.95 Å EC: 3.5.3.1 CRYSTAL STRUCTURE OF HUMAN ARGINASE I COMPLEXED WITH THIOSEM AT 1.95 RESOLUTION HOMO SAPIENS THIOSEMICARBAZIDE FRAGMENT INHIBITOR DESIGN HYDROLASE
Ref.: CRYSTAL STRUCTURE OF HUMAN ARGINASE I COMPLEXED WIT THIOSEMICARBAZIDE REVEALS AN UNUSUAL THIOCARBONYL M LIGAND IN THE BINUCLEAR MANGANESE CLUSTER. J.AM.CHEM.SOC. V. 129 6388 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:614;
A:615;
B:714;
B:715;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
TSZ A:501;
Valid;
none;
Kd > 0.1 mM
91.136 C H5 N3 S C(=S)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6V7E 1.99 Å EC: 3.5.3.1 HUMAN ARGINASE1 COMPLEXED WITH BICYCLIC INHIBITOR COMPOUND 1 HOMO SAPIENS AGONIST ARG (ARGINASE) BICYCLIC IMMUNOTHERAPY METALLOENZHYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: DISCOVERY AND OPTIMIZATION OF RATIONALLY DESIGNED B INHIBITORS OF HUMAN ARGINASE TO ENHANCE CANCER IMMUNOTHERAPY. ACS MED.CHEM.LETT. V. 11 582 2020
Members (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 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....
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: TSZ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TSZ 1 1
2 AGU 0.428571 0.730769
Similar Ligands (3D)
Ligand no: 1; Ligand: TSZ; Similar ligands found: 229
No: Ligand Similarity coefficient
1 F3V 1.0000
2 HVB 1.0000
3 GOA 1.0000
4 PPI 1.0000
5 GLV 1.0000
6 HAE 1.0000
7 2A1 1.0000
8 AKR 0.9982
9 61G 0.9978
10 ALA 0.9969
11 FAH 0.9967
12 GLY 0.9961
13 BRP 0.9959
14 NIE 0.9951
15 ATO 0.9914
16 MGX 0.9910
17 NMU 0.9884
18 NHY 0.9884
19 1BP 0.9877
20 TCV 0.9874
21 F50 0.9850
22 J3K 0.9817
23 R3W 0.9811
24 2A3 0.9778
25 CP2 0.9752
26 3GR 0.9708
27 GOL 0.9706
28 PXO 0.9620
29 MEU 0.9583
30 NIS 0.9564
31 AOA 0.9560
32 2HA 0.9556
33 CYS 0.9539
34 ABA 0.9538
35 BXA 0.9536
36 AF3 0.9499
37 GXV 0.9490
38 LAC 0.9482
39 2OP 0.9477
40 BMD 0.9475
41 SEY 0.9469
42 BAL 0.9467
43 DAL 0.9460
44 9A4 0.9455
45 ACM 0.9447
46 MMU 0.9447
47 ACT 0.9443
48 PYR 0.9443
49 OXM 0.9429
50 HGY 0.9423
51 OXL 0.9394
52 OXD 0.9381
53 D2P 0.9375
54 3BB 0.9374
55 BUA 0.9369
56 3MT 0.9354
57 HBR 0.9350
58 KCS 0.9347
59 3CL 0.9341
60 OSM 0.9321
61 SAR 0.9319
62 1CB 0.9317
63 BU4 0.9316
64 ALQ 0.9315
65 BUO 0.9314
66 BUB 0.9314
67 3TR 0.9312
68 AMT 0.9311
69 TF4 0.9307
70 BEF 0.9306
71 BAQ 0.9304
72 PYM 0.9304
73 5Y9 0.9298
74 ALF 0.9286
75 78T 0.9280
76 MTG 0.9278
77 IPA 0.9272
78 AXO 0.9272
79 2PO 0.9264
80 BUQ 0.9263
81 HOW 0.9261
82 1MZ 0.9256
83 MR3 0.9256
84 HBS 0.9255
85 MCH 0.9251
86 6SP 0.9249
87 2AI 0.9243
88 4MZ 0.9239
89 NAK 0.9235
90 2MZ 0.9233
91 GBL 0.9223
92 VN4 0.9222
93 MZY 0.9218
94 ATQ 0.9212
95 ETF 0.9207
96 ITU 0.9200
97 EDO 0.9197
98 5KX 0.9195
99 5MP 0.9189
100 JZ6 0.9184
101 HIU 0.9175
102 3OH 0.9157
103 DSN 0.9156
104 BRJ 0.9147
105 CNH 0.9140
106 DCE 0.9140
107 DGY 0.9137
108 13D 0.9127
109 PYZ 0.9121
110 SER 0.9114
111 BYZ 0.9113
112 NOE 0.9108
113 TAN 0.9107
114 EGD 0.9101
115 SLP 0.9099
116 ES3 0.9079
117 QPT 0.9078
118 DXX 0.9075
119 TB0 0.9069
120 HYN 0.9067
121 3ZS 0.9060
122 24T 0.9044
123 VSO 0.9011
124 XAP 0.9007
125 03W 0.8994
126 DE2 0.8991
127 MSF 0.8990
128 HSL 0.8990
129 FW5 0.8980
130 2KT 0.8977
131 8FH 0.8966
132 CRD 0.8960
133 XIX 0.8960
134 CEJ 0.8959
135 HSW 0.8957
136 25T 0.8954
137 CXL 0.8950
138 KG7 0.8949
139 BXO 0.8933
140 1SP 0.8925
141 CYH 0.8921
142 DCY 0.8914
143 3BR 0.8904
144 HUI 0.8897
145 1AC 0.8897
146 3PY 0.8895
147 MMZ 0.8895
148 FPO 0.8894
149 DMG 0.8887
150 PZO 0.8879
151 2HP 0.8876
152 2RA 0.8867
153 HUH 0.8866
154 IMD 0.8864
155 9XN 0.8863
156 MZ0 0.8860
157 GB 0.8852
158 DBB 0.8852
159 SMB 0.8847
160 B20 0.8846
161 THR 0.8845
162 WO6 0.8845
163 A3B 0.8839
164 MB3 0.8839
165 03S 0.8824
166 2PA 0.8823
167 FUS 0.8812
168 7EX 0.8810
169 IPH 0.8808
170 KSW 0.8803
171 CB0 0.8800
172 TRI 0.8798
173 0PY 0.8794
174 PRI 0.8791
175 TBU 0.8787
176 DSS 0.8786
177 MTD 0.8782
178 ETX 0.8777
179 HAI 0.8777
180 2IM 0.8775
181 MLI 0.8772
182 DTI 0.8772
183 BVC 0.8766
184 HVQ 0.8766
185 CHT 0.8764
186 HV2 0.8763
187 39J 0.8761
188 BNZ 0.8760
189 0CL 0.8759
190 DMI 0.8759
191 TMO 0.8753
192 MMQ 0.8751
193 MBN 0.8749
194 PUT 0.8744
195 PE9 0.8736
196 P1R 0.8731
197 HRZ 0.8726
198 C2N 0.8725
199 V1L 0.8724
200 9A7 0.8724
201 BVG 0.8722
202 3AP 0.8720
203 A2Q 0.8718
204 2AP 0.8716
205 GXE 0.8713
206 FJO 0.8712
207 L60 0.8711
208 HVK 0.8710
209 WOT 0.8709
210 4AP 0.8707
211 MLA 0.8706
212 4AX 0.8704
213 9PO 0.8704
214 LGA 0.8702
215 PHZ 0.8702
216 BF4 0.8695
217 PO4 0.8684
218 ART 0.8661
219 NVI 0.8656
220 ETM 0.8645
221 PEJ 0.8644
222 93B 0.8637
223 C5J 0.8631
224 2EZ 0.8631
225 8CL 0.8583
226 HHN 0.8576
227 PPF 0.8540
228 2HE 0.8531
229 P2D 0.8531
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6V7E; Ligand: QRA; 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: 6v7e.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6V7E; Ligand: QRA; 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: 6v7e.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6V7E; Ligand: QRA; 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: 6v7e.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6V7E; Ligand: QRA; Similar sites found with APoc: 3
This union binding pocket(no: 4) in the query (biounit: 6v7e.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1WOG 16D 39.3443
2 1WOG 16D 39.3443
3 1WOG 16D 39.3443
Pocket No.: 5; Query (leader) PDB : 6V7E; Ligand: QRA; Similar sites found with APoc: 3
This union binding pocket(no: 5) in the query (biounit: 6v7e.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1WOG 16D 39.3443
2 1WOG 16D 39.3443
3 1WOG 16D 39.3443
Pocket No.: 6; Query (leader) PDB : 6V7E; Ligand: QRA; Similar sites found with APoc: 2
This union binding pocket(no: 6) in the query (biounit: 6v7e.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1WOG 16D 39.3443
2 1WOG 16D 39.3443
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