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Receptor
PDB id Resolution Class Description Source Keywords
3O64 1.88 Å EC: 3.4.24.86 CRYSTAL STRUCTURE OF CATALYTIC DOMAIN OF TACE WITH 2-(2-AMIN 4-YL)PYRROLIDINE-BASED TARTRATE DIAMIDES HOMO SAPIENS HYDROLASE ADAM PROTEINS ENZYME INHIBITORS HYDROLASE-HYDROINHIBITOR COMPLEX
Ref.: 2-(2-AMINOTHIAZOL-4-YL)PYRROLIDINE-BASED TARTRATE D AS POTENT, SELECTIVE AND ORALLY BIOAVAILABLE TACE INHIBITORS. BIOORG.MED.CHEM.LETT. V. 21 3172 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
786 B:2;
Valid;
none;
Ki = 0.4 nM
562.662 C24 H30 N6 O6 S2 C[C@H...
CA A:3;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
INN A:9;
Valid;
none;
submit data
415.528 C19 H37 N5 O5 CC(C)...
IPA A:5;
B:4;
B:6;
B:7;
B:8;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
60.095 C3 H8 O CC(C)...
ZN A:1;
B:485;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FV5 2.1 Å EC: 3.4.24.86 CRYSTAL STRUCTURE OF TACE IN COMPLEX WITH IK682 HOMO SAPIENS TACE ADAM17 ZN-ENDOPEPTIDASE HYDROLASE
Ref.: IK682, A TIGHT BINDING INHIBITOR OF TACE. ARCH.BIOCHEM.BIOPHYS. V. 451 43 2006
Members (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3E8R - INN C19 H37 N5 O5 CC(C)C[C@H....
2 3EWJ Ki = 143 nM 642 C29 H24 N2 O4 c1ccc(cc1)....
3 2FV5 Ki ~ 0.03 nM 541 C25 H27 N3 O4 Cc1cc(c2cc....
4 1ZXC ic50 = 8 nM IH6 C17 H22 N2 O5 S2 CC#CCOc1cc....
5 3KME Ki = 96 nM Z59 C19 H22 N2 O4 S c1ccc(cc1)....
6 2A8H ic50 = 67 nM 4NH C17 H23 N3 O5 S2 CC1([C@@H]....
7 2FV9 ic50 = 60 nM 002 C23 H35 N3 O6 CC[C@H](C)....
8 3L0T - Z94 C11 H11 N3 O3 CC(=O)Nc1c....
9 3LEA Ki = 0.77 nM Z93 C24 H19 N4 O4 COc1ccc2c(....
10 3LGP Ki = 2 nM 50X C28 H26 Cl F3 N4 O4 S c1ccc2c(c1....
11 2I47 ic50 = 2.2 nM KGY C22 H27 N3 O8 S2 CC#CCOc1cc....
12 3B92 Ki = 10 nM 440 C13 H16 O3 S2 CC#CCOc1cc....
13 3KMC Ki = 400 nM 403 C20 H24 Cl N3 O4 S c1ccc(c(c1....
14 3LE9 Ki = 6 nM 727 C18 H16 N4 O4 COc1ccc2c(....
15 3G42 ic50 = 0.14 uM 792 C22 H22 N2 O5 S CC#CCOc1cc....
16 3EDZ - INN C19 H37 N5 O5 CC(C)C[C@H....
17 2DDF ic50 = 41 nM INN C19 H37 N5 O5 CC(C)C[C@H....
18 2OI0 Ki = 28 nM 283 C14 H17 N O3 S2 CC#CCOc1cc....
19 3L0V Ki = 23 nM 724 C13 H14 N4 O4 C[C@]1(C(=....
20 3O64 Ki = 0.4 nM 786 C24 H30 N6 O6 S2 C[C@H](c1c....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3E8R - INN C19 H37 N5 O5 CC(C)C[C@H....
2 3EWJ Ki = 143 nM 642 C29 H24 N2 O4 c1ccc(cc1)....
3 2FV5 Ki ~ 0.03 nM 541 C25 H27 N3 O4 Cc1cc(c2cc....
4 1ZXC ic50 = 8 nM IH6 C17 H22 N2 O5 S2 CC#CCOc1cc....
5 3KME Ki = 96 nM Z59 C19 H22 N2 O4 S c1ccc(cc1)....
6 2A8H ic50 = 67 nM 4NH C17 H23 N3 O5 S2 CC1([C@@H]....
7 2FV9 ic50 = 60 nM 002 C23 H35 N3 O6 CC[C@H](C)....
8 3L0T - Z94 C11 H11 N3 O3 CC(=O)Nc1c....
9 3LEA Ki = 0.77 nM Z93 C24 H19 N4 O4 COc1ccc2c(....
10 3LGP Ki = 2 nM 50X C28 H26 Cl F3 N4 O4 S c1ccc2c(c1....
11 2I47 ic50 = 2.2 nM KGY C22 H27 N3 O8 S2 CC#CCOc1cc....
12 3B92 Ki = 10 nM 440 C13 H16 O3 S2 CC#CCOc1cc....
13 3KMC Ki = 400 nM 403 C20 H24 Cl N3 O4 S c1ccc(c(c1....
14 3LE9 Ki = 6 nM 727 C18 H16 N4 O4 COc1ccc2c(....
15 3G42 ic50 = 0.14 uM 792 C22 H22 N2 O5 S CC#CCOc1cc....
16 3EDZ - INN C19 H37 N5 O5 CC(C)C[C@H....
17 2DDF ic50 = 41 nM INN C19 H37 N5 O5 CC(C)C[C@H....
18 2OI0 Ki = 28 nM 283 C14 H17 N O3 S2 CC#CCOc1cc....
19 3L0V Ki = 23 nM 724 C13 H14 N4 O4 C[C@]1(C(=....
20 3O64 Ki = 0.4 nM 786 C24 H30 N6 O6 S2 C[C@H](c1c....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3E8R - INN C19 H37 N5 O5 CC(C)C[C@H....
2 3EWJ Ki = 143 nM 642 C29 H24 N2 O4 c1ccc(cc1)....
3 2FV5 Ki ~ 0.03 nM 541 C25 H27 N3 O4 Cc1cc(c2cc....
4 1ZXC ic50 = 8 nM IH6 C17 H22 N2 O5 S2 CC#CCOc1cc....
5 3KME Ki = 96 nM Z59 C19 H22 N2 O4 S c1ccc(cc1)....
6 2A8H ic50 = 67 nM 4NH C17 H23 N3 O5 S2 CC1([C@@H]....
7 2FV9 ic50 = 60 nM 002 C23 H35 N3 O6 CC[C@H](C)....
8 3L0T - Z94 C11 H11 N3 O3 CC(=O)Nc1c....
9 3LEA Ki = 0.77 nM Z93 C24 H19 N4 O4 COc1ccc2c(....
10 3LGP Ki = 2 nM 50X C28 H26 Cl F3 N4 O4 S c1ccc2c(c1....
11 2I47 ic50 = 2.2 nM KGY C22 H27 N3 O8 S2 CC#CCOc1cc....
12 3B92 Ki = 10 nM 440 C13 H16 O3 S2 CC#CCOc1cc....
13 3KMC Ki = 400 nM 403 C20 H24 Cl N3 O4 S c1ccc(c(c1....
14 3LE9 Ki = 6 nM 727 C18 H16 N4 O4 COc1ccc2c(....
15 3G42 ic50 = 0.14 uM 792 C22 H22 N2 O5 S CC#CCOc1cc....
16 3EDZ - INN C19 H37 N5 O5 CC(C)C[C@H....
17 2DDF ic50 = 41 nM INN C19 H37 N5 O5 CC(C)C[C@H....
18 2OI0 Ki = 28 nM 283 C14 H17 N O3 S2 CC#CCOc1cc....
19 3L0V Ki = 23 nM 724 C13 H14 N4 O4 C[C@]1(C(=....
20 3O64 Ki = 0.4 nM 786 C24 H30 N6 O6 S2 C[C@H](c1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 786; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 786 1 1
Ligand no: 2; Ligand: INN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 INN 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FV5; Ligand: 541; Similar sites found with APoc: 266
This union binding pocket(no: 1) in the query (biounit: 2fv5.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 4F4S EFO None
2 2ZL4 ALA ALA ALA ALA None
3 5NNT DPV None
4 1UO5 PIH None
5 4WG0 CHD None
6 3O5N BR0 None
7 5MWE TCE None
8 4ZGM 32M None
9 3KO0 TFP None
10 2WOR 2AN None
11 2QES ADE 0.766284
12 1SBR VIB 1
13 3AQT RCO 1.22449
14 4RHP PEF 1.2766
15 3GF2 SAL 1.36986
16 3HP9 CF1 1.53257
17 5HCN DAO 1.53257
18 4DV8 0LX 1.53257
19 5Z3I ADE 1.53257
20 2X1L MET 1.53257
21 4DXJ 0M9 1.53257
22 3KU0 ADE 1.59363
23 3UXM 0DN 1.89573
24 4B52 RDF 1.91571
25 5KD8 TNR 1.91571
26 3KLL MAL 1.91571
27 4YFY 1YJ 1.9685
28 3E3U NVC 2.03046
29 1EJ4 M7G 2.10526
30 1EJH M7G 2.10526
31 6CS8 F9Y 2.29885
32 4BXK 1IU 2.29885
33 5OM2 DXT 2.29885
34 3VOZ 04A 2.29885
35 6GR0 F8W 2.29885
36 6BND OPE 2.29885
37 5O7E 9NB 2.29885
38 1RTF BEN 2.38095
39 4WGF HX2 2.43902
40 5DCH 1YO 2.60417
41 3ETG GTP 2.68199
42 2EW5 Y12 2.68199
43 2O1V ADP 2.68199
44 1JS8 MAN MAN BMA 2.68199
45 5KDX GAL TNR 2.68199
46 4OB6 S2T 2.68199
47 3G58 988 2.68199
48 3AHO 3A2 2.68199
49 2D24 XYS XYS 2.68199
50 2PX6 DH9 2.68199
51 1SQL GUN 2.73973
52 5N26 CPT 2.74725
53 1JLV GSH 2.87081
54 6B74 BEN 2.88066
55 5AZC PGT 3
56 5KAX RHQ 3.01205
57 3SE5 ANP 3.04878
58 3HBV ALA LYS ALA SER GLN ALA ALA 3.06513
59 3B9Z CO2 3.06513
60 5FPN KYD 3.06513
61 3SQP 3J8 3.06513
62 5MZI FYK 3.06513
63 1USI PHE 3.06513
64 5OKL PAM 3.06513
65 3TKY N7I 3.06513
66 2O0J ADP 3.06513
67 1NU4 MLA 3.09278
68 3A3B FMN 3.15789
69 3A3B RBF 3.15789
70 3UWB BB2 3.24675
71 1R6N 434 3.31754
72 1NF8 BOG 3.38164
73 5JF2 SF7 3.43137
74 4EOX 0S5 3.44828
75 3GXO MQA 3.44828
76 4UMJ BFQ 3.44828
77 5EY0 GTP 3.44828
78 1J1R ADE 3.44828
79 2OWZ CIT 3.44828
80 4AR8 IP8 GLY PRO ALA 3.44828
81 1M2T ADE 3.54331
82 3M6P BB2 3.62694
83 5IJJ I6P 3.64583
84 3G6N MET ALA SER 3.66492
85 1ZED PNP 3.83142
86 2Z48 NGA 3.83142
87 2Z48 A2G 3.83142
88 3R9V DXC 3.83142
89 4CA5 3EF 3.83142
90 2Z49 AMG 3.83142
91 5CX8 TG6 3.83142
92 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 3.91304
93 3RET PYR 3.9604
94 3RET SAL 3.9604
95 6EK3 OUL 4.0724
96 2XQ0 BES 4.21456
97 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 4.21456
98 6CGN DA 4.21456
99 4ZW3 4S9 4.21456
100 3X01 AMP 4.21456
101 2E9L PLM 4.21456
102 4V3I ASP LEU THR ARG PRO 4.28016
103 6BTN E8M 4.45545
104 6BTQ E8S 4.45545
105 6BSL EVV 4.45545
106 6BTP E8J 4.47761
107 4RW3 TDA 4.5977
108 2NV2 GLN 4.5977
109 6CB2 OLC 4.5977
110 4QHP 32Q 4.5977
111 4RW3 PLM 4.5977
112 2HIM ASN 4.5977
113 3CEV ARG 4.5977
114 2W90 6PG 4.5977
115 2UV4 AMP 4.60526
116 4OAR 2S0 4.65116
117 2OKL BB2 4.86486
118 5A3Y VAL LYS 4.98084
119 4TMN 0PK 4.98084
120 2ZXG S23 4.98084
121 5X2N ALA 4.98084
122 5IM3 DTP 4.98084
123 3ROE THM 4.98084
124 3SI2 PBD 4.98084
125 4COL DTP 4.98084
126 1QJI PKF 5
127 3KP6 SAL 5.29801
128 2OUA AES 5.31915
129 1KAP GLY SER ASN SER 5.36398
130 2OZ5 7XY 5.36398
131 1T0S BML 5.36398
132 5OLK DTP 5.36398
133 3DRW AMP 5.36398
134 1UUY PPI 5.38922
135 4RC8 STE 5.40541
136 4WZV E40 5.625
137 5UGW GSH 5.71429
138 4KX8 L2O VAL VAL ASP 5.74713
139 6AP8 BNY 5.74713
140 5MTE BB2 5.83942
141 2TCL RO4 5.91716
142 4URX FK1 5.94595
143 3BIB PSF 6.03448
144 4JE7 BB2 6.09137
145 3O01 DXC 6.13027
146 4MRP GSH 6.13027
147 1W96 S1A 6.13027
148 5V4R MGT 6.17284
149 4M7F BM3 6.19469
150 2BCG GER 6.31068
151 3BP1 GUN 6.51341
152 4LH7 NMN 6.51341
153 1XMY ROL 6.51341
154 3G5K BB2 6.55738
155 6BVK EAV 6.58683
156 6BVM EBV 6.58683
157 6BVI EC4 6.58683
158 1MID LAP 6.59341
159 5A4W QCT 6.60377
160 3RV5 DXC 6.74157
161 4DR9 BB2 6.77083
162 5W7B MYR 6.89655
163 5V3Y 5V8 6.89655
164 2V5E SCR 6.93069
165 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 6.96721
166 5C9J DAO 7.07071
167 5C1M OLC 7.2
168 1FBL HTA 7.27969
169 6BLD DXJ 7.27969
170 4YSX E23 7.27969
171 5K53 STE 7.27969
172 3ZVS MLI 7.5
173 2FR6 CTN 7.53425
174 5ZI7 GLU 7.66284
175 2J83 BAT 7.66284
176 5LX9 OLB 7.66284
177 5L44 K26 7.66284
178 5OSW DIU 7.66284
179 5LX9 OLA 7.66284
180 3RMK BML 7.66284
181 3HQP OXL 7.66284
182 3N7S 3N7 7.82609
183 1Q3A NGH 7.87879
184 1ZVX FIN 7.97546
185 4I90 CHT 8.04598
186 2CB8 MYA 8.04598
187 6BS6 GLC GLC GLC 8.04598
188 1EWK GLU 8.04598
189 1HFS L04 8.125
190 2O66 FLC 8.14815
191 1RM8 BAT 8.28402
192 1S17 GNR 8.33333
193 2V57 PRL 8.42105
194 1Y79 LYS TRP 8.42912
195 5KAU RHQ 8.48485
196 4UCC ZKW 8.58369
197 1DTL BEP 8.69565
198 5TVI O8N 8.69565
199 2GWH PCI 8.81226
200 3E70 GDP 8.81226
201 3IHB GLU 8.81226
202 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 8.81226
203 1Q1Y BB2 8.90052
204 1M48 FRG 9.02256
205 4J24 EST 9.16667
206 4J26 EST 9.16667
207 5TVF CGQ 9.1954
208 3DGY 2GP 9.27835
209 3RS8 ALA TRP LEU PHE GLU ALA 9.57854
210 6CS9 PIO 9.7561
211 4MGA 27L 9.80392
212 4TV1 36M 9.96016
213 5M37 9SZ 10
214 1XQP 8HG 10.1562
215 5CHR 4NC 10.219
216 4K90 MLA 10.2326
217 4OGQ 2WD 10.3448
218 4OGQ 7PH 10.3448
219 4OGQ 1O2 10.3448
220 3WV1 WHH 10.5263
221 6EV2 BGC 10.5991
222 4RJD TFP 10.6061
223 3DWB RDF 10.728
224 2YB9 HA0 10.728
225 1WS1 BB2 10.8974
226 4GAA BES 11.1111
227 2VJ8 HA2 11.1111
228 4F06 PHB 11.1111
229 5OCA 9QZ 11.9048
230 6BR8 PGV 12.6984
231 5V03 658 12.7451
232 2VWA PTY 12.8713
233 1RL4 BRR 13.0268
234 1LQY BB2 13.0435
235 6GMN F4E 13.4615
236 1RV1 IMZ 14.1176
237 4DDY DN6 14.5594
238 4DE3 DN8 14.5594
239 4IN9 SER TRP PHE PRO 15.0602
240 1YP1 LYS ASN LEU 15.3465
241 1G27 BB1 16.6667
242 5LWY OLB 16.8067
243 5LWY OLA 16.8067
244 2XYA 7L4 17.5824
245 2B56 U5P 18.7739
246 2Y69 CHD 18.9189
247 5ZCO CHD 19.1781
248 5Z84 CHD 19.1781
249 5W97 CHD 19.1781
250 5ZCO PEK 19.1781
251 5H0U HIS HIS HIS HIS HIS HIS 20
252 1MMQ RRS 20.5882
253 3F8C HT1 20.6349
254 3AI3 SOE 21.0728
255 2GBB CIT 21.1538
256 5T46 MGP 21.2121
257 5M36 9SZ 23.6842
258 1R55 097 23.8318
259 1KUK PCA LYS TRP 24.6305
260 5BXV MGP 27.2727
261 2W14 WR2 35.1485
262 4WKI 3PW 35.249
263 4AIG FLX 35.3234
264 3Q2H QHF 37.931
265 1ATL 0QI 39.1089
266 4DD8 BAT 42.3077
Pocket No.: 2; Query (leader) PDB : 2FV5; Ligand: 541; Similar sites found with APoc: 50
This union binding pocket(no: 2) in the query (biounit: 2fv5.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 1PTR PRB None
3 1T3D CYS 1.53257
4 5NC1 NAG 2.1097
5 5YLF BGC 2.29885
6 1XF1 CIT 2.29885
7 4Q0A 4OA 2.29885
8 4TVD BGC 2.29885
9 2AK3 AMP 2.65487
10 3FXU TSU 2.68199
11 4Q86 AMP 2.68199
12 1ZPD CIT 2.68199
13 3AIA SAM 2.8436
14 4AP9 1PS 2.98507
15 5CX6 CDP 3.06513
16 4G8R 96P 3.44828
17 2Z9I GLY ALA THR VAL 3.44828
18 5EY0 ILE 3.44828
19 1PQ7 ARG 3.57143
20 1W6F ISZ 3.83142
21 1RGE 2GP 4.16667
22 2NGR AF3 4.18848
23 3JRX S1A 4.21456
24 4WOE 3S5 4.21456
25 1OW4 2AN 4.65116
26 3GP3 SEP 4.66926
27 3KIF GDL 4.71698
28 1JAY F42 4.71698
29 1HFE CYS 4.87805
30 3R4S SIA 5.36398
31 4EXO PYR 5.47945
32 1GJW GLC 6.51341
33 6D5H FV7 6.58683
34 6D59 FVJ 6.58683
35 5T85 44G 6.74847
36 2YLD CMO 7.08661
37 5C1M CLR 7.2
38 3HQ9 OXL 7.66284
39 5WXU FLC 7.66284
40 5IUY BOG 8.42912
41 1P72 THM 8.42912
42 3KIH GDL 9.27835
43 4V1F BQ1 10.4651
44 5X13 HC4 10.6383
45 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 11.1111
46 4Z87 GDP 12.2605
47 3CTR MGP 16.8317
48 1FQK ALF 19.0476
49 1FQJ ALF 19.0476
50 1LNX URI 25.9259
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