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- Structure Biounit | Ligand Information
- PDB : .ZIP | .CSV
- Family 90% : .ZIP | .CSV
- Class : .ZIP | .CSV
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 13 families. | |||||
1 | 1O48 | ic50 = 450 nM | 853 | C33 H35 N3 O7 | CC(=O)N[C@.... |
2 | 1O4N | ic50 > 40 mM | OXD | C2 H2 O4 | C(=O)(C(=O.... |
3 | 1O44 | ic50 = 3 nM | 852 | C34 H35 N3 O9 | CC(=O)N[C@.... |
4 | 1O4G | ic50 > 5 mM | I59 | C11 H11 O4 P | c1ccc2c(c1.... |
5 | 1SHD | ic50 = 0.67 uM | ACE PTR GLU GLU ILE GLU | n/a | n/a |
6 | 1O4O | ic50 = 3.5 mM | HPS | C6 H7 O4 P | c1ccc(cc1).... |
7 | 1A08 | Kd = 2.4 uM | ACE FTY GLU DIP | n/a | n/a |
8 | 1A07 | Kd = 0.4 uM | ACE PTR GLU DIP | n/a | n/a |
9 | 1A1B | Kd = 0.4 uM | ACE PTR GLU DIP | n/a | n/a |
10 | 1NZV | Kd = 0.4 uM | PRO GLN PTR ILE PTR VAL PRO ALA | n/a | n/a |
11 | 1O4L | ic50 > 40 mM | CIT | C6 H8 O7 | C(C(=O)O)C.... |
12 | 1SHA | - | PTR VAL PRO MET LEU | n/a | n/a |
13 | 1F1W | - | SER PTR VAL ASN VAL GLN ASN | n/a | n/a |
14 | 1O4P | ic50 = 2.5 mM | 791 | C9 H8 O4 | c1ccc(cc1).... |
15 | 1O49 | ic50 = 437 nM | 493 | C32 H36 N3 O9 P | CC(=O)N[C@.... |
16 | 1O47 | ic50 = 4 nM | 822 | C31 H34 F2 N3 O6 P | CC(=O)N[C@.... |
17 | 1A1A | - | ACE PTH GLU DIP | n/a | n/a |
18 | 1SHB | - | PTR LEU ARG VAL ALA | n/a | n/a |
19 | 1O4B | ic50 = 2000 nM | 876 | C30 H35 N3 O9 P2 | CC(=O)N[C@.... |
20 | 1IS0 | Kd = 0.1 uM | AY0 GLU GLU ILE | n/a | n/a |
21 | 1A1E | Kd = 1 uM | ACE PTR GLU DIY | n/a | n/a |
22 | 4F5B | - | PTR | C9 H12 N O6 P | c1cc(ccc1C.... |
23 | 1O4J | ic50 = 4.4 mM | IS2 | C9 H12 N O4 P | CCc1ccc(cc.... |
24 | 1BKM | - | 1C5 | C26 H39 N4 O10 P | CC(=O)N[C@.... |
25 | 1O4Q | ic50 = 3.2 mM | 256 | C8 H8 O5 S | c1ccc(cc1).... |
26 | 1SKJ | ic50 = 7 uM | UR2 | C25 H38 N3 O10 P | CN(CCCC1CC.... |
27 | 1A1C | Kd = 0.4 uM | ACE PTR GLU DIX | n/a | n/a |
28 | 1O4H | ic50 = 3.6 mM | 772 | C10 H7 N2 O4 P | c1cc2ccc(n.... |
29 | 1P13 | - | CYS ASP PTR ALA ASN PHE LYS | n/a | n/a |
30 | 1KC2 | Kd = 0.21 uM | PRO GLN PTR GLU GLU ILE PRO ILE | n/a | n/a |
31 | 1O4R | ic50 = 3.9 mM | 787 | C7 H10 O6 P2 | c1ccc(cc1).... |
32 | 1O46 | ic50 = 10 nM | 903 | C35 H36 F N3 O9 | CC(=O)N[C@.... |
33 | 1NZL | Kd = 0.07 uM | PRO GLN PTR GLU PTR ILE PRO ALA | n/a | n/a |
34 | 1O4M | ic50 > 40 mM | MLA | C3 H4 O4 | C(C(=O)O)C.... |
35 | 1O4F | ic50 = 0.3 mM | 790 | C9 H12 N O4 P | c1cc2c(c(c.... |
36 | 1O42 | ic50 = 9 nM | 843 | C30 H34 N3 O7 P | CC(=O)N[C@.... |
37 | 1LKL | Kd = 1540 nM | ACE PTR GLU GLU GLY | n/a | n/a |
38 | 1FBZ | - | CC1 | C30 H41 N3 O10 P2 | CC(=O)N[C@.... |
39 | 1IJR | - | CC0 | C29 H38 N3 O10 P | C[C@@H](c1.... |
40 | 1CWE | - | ACE GLN PM3 GLU GLU ILE PRO | n/a | n/a |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 181 families. | |||||
1 | 3S9K | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
2 | 3IMJ | Ka = 2100000 M^-1 | AYI | C22 H32 N5 O9 P | CC[C@H](C).... |
3 | 3IN8 | Ka = 400000 M^-1 | FYI | C22 H34 N5 O9 P | CC[C@H](C).... |
4 | 1BMB | ic50 = 0.7 uM | LYS PRO PHE PTR VAL ASN VAL GLU PHE | n/a | n/a |
5 | 3KFJ | Ka = 300000 M^-1 | YEN | C21 H30 N5 O11 P | CNC(=O)C[C.... |
6 | 6WM1 | Ka = 26000000 M^-1 | ACE PTR 02K ASN PRA | n/a | n/a |
7 | 6WO2 | Ka = 16000000 M^-1 | ACE PTR 02K ASN U67 | n/a | n/a |
8 | 1FYR | ic50 = 2.4 uM | ACE PTR VAL ASN VAL | n/a | n/a |
9 | 3S8L | Ka = 430000 M^-1 | ACE PTR 192 ASN NH2 | n/a | n/a |
10 | 3IN7 | Ka = 1200000 M^-1 | AYQ | C21 H29 N6 O10 P | CNC(=O)[C@.... |
11 | 4P9V | Kd = 0.154 uM | PHQ PTR 02K ASN NH2 | n/a | n/a |
12 | 3OVE | Ka = 3700000 M^-1 | ACT PTR 03E ASN NH2 | n/a | n/a |
13 | 1BM2 | ic50 = 0.11 uM | ACE SLZ PTR VAL ASN VAL PRO | n/a | n/a |
14 | 4P9Z | Kd = 87.7 nM | NMI PTR 02K ASN NH2 | n/a | n/a |
15 | 3OV1 | Ka = 160000 M^-1 | ACT PTR 1AC ASN NH2 | n/a | n/a |
16 | 2HUW | Ka = 1000000 M^-1 | YVN | C21 H30 N5 O9 P | CC(C)[C@@H.... |
17 | 3N8M | Ka = 6500000 M^-1 | 6NA PTR VAL ASN VAL 9PR | n/a | n/a |
18 | 3S8N | Ka = 1610000 M^-1 | ACE PTR AC5 ASN NH2 | n/a | n/a |
19 | 3IMD | Ka = 560000 M^-1 | FYQ | C21 H31 N6 O10 P | CNC(=O)C[C.... |
20 | 3N84 | - | PTR VAL ASN VAL PRO 011 | n/a | n/a |
21 | 1A1B | Kd = 0.4 uM | ACE PTR GLU DIP | n/a | n/a |
22 | 1NZV | Kd = 0.4 uM | PRO GLN PTR ILE PTR VAL PRO ALA | n/a | n/a |
23 | 1O4L | ic50 > 40 mM | CIT | C6 H8 O7 | C(C(=O)O)C.... |
24 | 1SHA | - | PTR VAL PRO MET LEU | n/a | n/a |
25 | 1F1W | - | SER PTR VAL ASN VAL GLN ASN | n/a | n/a |
26 | 1O4P | ic50 = 2.5 mM | 791 | C9 H8 O4 | c1ccc(cc1).... |
27 | 1O49 | ic50 = 437 nM | 493 | C32 H36 N3 O9 P | CC(=O)N[C@.... |
28 | 1O47 | ic50 = 4 nM | 822 | C31 H34 F2 N3 O6 P | CC(=O)N[C@.... |
29 | 1A1A | - | ACE PTH GLU DIP | n/a | n/a |
30 | 1SHB | - | PTR LEU ARG VAL ALA | n/a | n/a |
31 | 1O4B | ic50 = 2000 nM | 876 | C30 H35 N3 O9 P2 | CC(=O)N[C@.... |
32 | 1IS0 | Kd = 0.1 uM | AY0 GLU GLU ILE | n/a | n/a |
33 | 1A1E | Kd = 1 uM | ACE PTR GLU DIY | n/a | n/a |
34 | 4F5B | - | PTR | C9 H12 N O6 P | c1cc(ccc1C.... |
35 | 1O4J | ic50 = 4.4 mM | IS2 | C9 H12 N O4 P | CCc1ccc(cc.... |
36 | 1BKM | - | 1C5 | C26 H39 N4 O10 P | CC(=O)N[C@.... |
37 | 1O4Q | ic50 = 3.2 mM | 256 | C8 H8 O5 S | c1ccc(cc1).... |
38 | 1SKJ | ic50 = 7 uM | UR2 | C25 H38 N3 O10 P | CN(CCCC1CC.... |
39 | 1A1C | Kd = 0.4 uM | ACE PTR GLU DIX | n/a | n/a |
40 | 1O4H | ic50 = 3.6 mM | 772 | C10 H7 N2 O4 P | c1cc2ccc(n.... |
41 | 1P13 | - | CYS ASP PTR ALA ASN PHE LYS | n/a | n/a |
42 | 1KC2 | Kd = 0.21 uM | PRO GLN PTR GLU GLU ILE PRO ILE | n/a | n/a |
43 | 1O4R | ic50 = 3.9 mM | 787 | C7 H10 O6 P2 | c1ccc(cc1).... |
44 | 1O46 | ic50 = 10 nM | 903 | C35 H36 F N3 O9 | CC(=O)N[C@.... |
45 | 1NZL | Kd = 0.07 uM | PRO GLN PTR GLU PTR ILE PRO ALA | n/a | n/a |
46 | 1O4M | ic50 > 40 mM | MLA | C3 H4 O4 | C(C(=O)O)C.... |
47 | 1O4F | ic50 = 0.3 mM | 790 | C9 H12 N O4 P | c1cc2c(c(c.... |
48 | 1O42 | ic50 = 9 nM | 843 | C30 H34 N3 O7 P | CC(=O)N[C@.... |
49 | 3MXY | Kd = 384.8 nM | GLN ASN GLY PTR VAL ASN PRO THR TYR | n/a | n/a |
50 | 3WA4 | - | SER ASP PTR MET ASN MET THR PRO | n/a | n/a |
51 | 3MXC | Kd = 286.1 nM | GLN ASN GLY PTR GLU ASN PRO THR TYR | n/a | n/a |
52 | 3N7Y | Ka = 10000000 M^-1 | PTR VAL ASN VAL 011 | n/a | n/a |
53 | 2AOB | - | S1S | C41 H46 N4 O10 | c1ccc2c(c1.... |
54 | 1JYR | Kd = 18 nM | ALA PRO SER PTR VAL ASN VAL GLN ASN | n/a | n/a |
55 | 1ZFP | ic50 = 26 nM | BE2 GLU PTR ILE ASN GLN NH2 | n/a | n/a |
56 | 2AOA | - | S1S | C41 H46 N4 O10 | c1ccc2c(c1.... |
57 | 1TZE | ic50 = 0.148 uM | LYS PRO PHE PTR VAL ASN VAL NH2 | n/a | n/a |
58 | 1CWD | - | PRO GLU GLY ASP PM3 GLU GLU VAL LEU | n/a | n/a |
59 | 1LKL | Kd = 1540 nM | ACE PTR GLU GLU GLY | n/a | n/a |
60 | 1FBZ | - | CC1 | C30 H41 N3 O10 P2 | CC(=O)N[C@.... |
61 | 1IJR | - | CC0 | C29 H38 N3 O10 P | C[C@@H](c1.... |
62 | 1CWE | - | ACE GLN PM3 GLU GLU ILE PRO | n/a | n/a |
63 | 5GJI | - | SER ASP PTR MET ASN MET THR PRO | n/a | n/a |
64 | 5GJH | - | SER ASP PTR MET ASN MET THR PRO | n/a | n/a |
65 | 1R1S | - | ACE PRO ASP PTR GLU ASN LEU | n/a | n/a |
66 | 1R1P | - | ACE ASP ASP PTR VAL ASN VAL | n/a | n/a |
67 | 1R1Q | - | ACE ARG GLU PTR VAL ASN VAL | n/a | n/a |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 790 | 1 | 1 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | QMS | 0.9938 |
2 | M3Q | 0.9834 |
3 | 6DP | 0.9617 |
4 | IOS | 0.9572 |
5 | NLA | 0.9513 |
6 | I59 | 0.9474 |
7 | 5OF | 0.9425 |
8 | IAC | 0.9410 |
9 | KED | 0.9369 |
10 | 8GK | 0.9351 |
11 | ZON | 0.9344 |
12 | MQB | 0.9340 |
13 | FXH | 0.9336 |
14 | 67Y | 0.9324 |
15 | NVU | 0.9299 |
16 | BK9 | 0.9277 |
17 | 67X | 0.9262 |
18 | TSR | 0.9259 |
19 | 96Z | 0.9258 |
20 | 57O | 0.9246 |
21 | RVE | 0.9242 |
22 | ITW | 0.9236 |
23 | 4OG | 0.9236 |
24 | 30G | 0.9233 |
25 | 2UD | 0.9230 |
26 | 9BF | 0.9224 |
27 | T6Z | 0.9224 |
28 | 61M | 0.9210 |
29 | TRP | 0.9203 |
30 | TQU | 0.9198 |
31 | ALN | 0.9181 |
32 | 5WN | 0.9178 |
33 | IBM | 0.9177 |
34 | M5H | 0.9175 |
35 | CSN | 0.9172 |
36 | 9F8 | 0.9167 |
37 | GTV | 0.9156 |
38 | YO5 | 0.9156 |
39 | MHK | 0.9142 |
40 | 2LY | 0.9140 |
41 | IBC | 0.9132 |
42 | TSS | 0.9126 |
43 | 1QP | 0.9124 |
44 | 3SU | 0.9123 |
45 | SRO | 0.9120 |
46 | PLP | 0.9113 |
47 | PXP | 0.9113 |
48 | AM1 | 0.9111 |
49 | MNP | 0.9105 |
50 | DTR | 0.9102 |
51 | 7SX | 0.9093 |
52 | 0JD | 0.9091 |
53 | CPW | 0.9089 |
54 | EXR | 0.9089 |
55 | IPD | 0.9087 |
56 | QM1 | 0.9086 |
57 | IOP | 0.9084 |
58 | HA5 | 0.9084 |
59 | 0LH | 0.9082 |
60 | SR4 | 0.9080 |
61 | G6P | 0.9078 |
62 | BG6 | 0.9078 |
63 | 4R1 | 0.9072 |
64 | 8XL | 0.9068 |
65 | NPA | 0.9067 |
66 | YKG | 0.9066 |
67 | ZIQ | 0.9065 |
68 | EXL | 0.9064 |
69 | O2Y | 0.9063 |
70 | 5WU | 0.9062 |
71 | LIP | 0.9061 |
72 | GPM | 0.9056 |
73 | GC2 | 0.9052 |
74 | 9KH | 0.9048 |
75 | I4D | 0.9047 |
76 | TWB | 0.9036 |
77 | GRX | 0.9034 |
78 | 7ZC | 0.9034 |
79 | CGW | 0.9034 |
80 | PMP | 0.9033 |
81 | OMD | 0.9032 |
82 | 9UL | 0.9032 |
83 | SBK | 0.9030 |
84 | JTH | 0.9027 |
85 | 7FF | 0.9024 |
86 | P9T | 0.9024 |
87 | G1P | 0.9022 |
88 | AIN | 0.9018 |
89 | EYA | 0.9017 |
90 | OTD | 0.9009 |
91 | XEN | 0.9005 |
92 | 2SX | 0.9002 |
93 | L8J | 0.8998 |
94 | ARP | 0.8998 |
95 | PRZ | 0.8994 |
96 | 4A1 | 0.8994 |
97 | MP5 | 0.8989 |
98 | GP1 | 0.8988 |
99 | APS | 0.8982 |
100 | PVQ | 0.8981 |
101 | CFA | 0.8980 |
102 | OUB | 0.8978 |
103 | PVK | 0.8978 |
104 | BB4 | 0.8978 |
105 | 4ME | 0.8972 |
106 | GL1 | 0.8971 |
107 | 3RI | 0.8970 |
108 | M0Q | 0.8967 |
109 | OIA | 0.8966 |
110 | YTX | 0.8960 |
111 | P0P | 0.8953 |
112 | EYM | 0.8952 |
113 | NAG | 0.8950 |
114 | EV3 | 0.8949 |
115 | NCV | 0.8948 |
116 | NGT | 0.8947 |
117 | DHY | 0.8944 |
118 | 3IL | 0.8942 |
119 | FWB | 0.8939 |
120 | NGO | 0.8936 |
121 | CG8 | 0.8935 |
122 | CCV | 0.8935 |
123 | GLG | 0.8917 |
124 | 7MX | 0.8917 |
125 | F95 | 0.8912 |
126 | STT | 0.8908 |
127 | JYK | 0.8907 |
128 | GFP | 0.8904 |
129 | 091 | 0.8904 |
130 | LTN | 0.8902 |
131 | 0GZ | 0.8893 |
132 | NBG | 0.8891 |
133 | TVP | 0.8889 |
134 | 49N | 0.8887 |
135 | OA3 | 0.8886 |
136 | JKZ | 0.8884 |
137 | M1H | 0.8883 |
138 | NPL | 0.8881 |
139 | A6P | 0.8881 |
140 | JYT | 0.8878 |
141 | D6G | 0.8876 |
142 | P7Y | 0.8870 |
143 | GLP | 0.8868 |
144 | 3IB | 0.8868 |
145 | DBJ | 0.8866 |
146 | 772 | 0.8866 |
147 | VYM | 0.8864 |
148 | CE2 | 0.8863 |
149 | HQ9 | 0.8863 |
150 | 49O | 0.8863 |
151 | BY5 | 0.8861 |
152 | GNR | 0.8859 |
153 | 9UG | 0.8859 |
154 | I2E | 0.8852 |
155 | U1K | 0.8852 |
156 | 5WY | 0.8850 |
157 | M6P | 0.8849 |
158 | Q6T | 0.8845 |
159 | TRF | 0.8843 |
160 | 3N4 | 0.8843 |
161 | HWH | 0.8838 |
162 | 8U3 | 0.8837 |
163 | X04 | 0.8833 |
164 | TNX | 0.8831 |
165 | DTE | 0.8829 |
166 | EY7 | 0.8828 |
167 | 2HC | 0.8827 |
168 | HLZ | 0.8825 |
169 | F69 | 0.8825 |
170 | FUJ | 0.8822 |
171 | ASE | 0.8821 |
172 | 2CZ | 0.8819 |
173 | 2ZQ | 0.8819 |
174 | F5C | 0.8817 |
175 | 0DN | 0.8816 |
176 | OSB | 0.8815 |
177 | OW7 | 0.8811 |
178 | GCU | 0.8810 |
179 | BDP | 0.8809 |
180 | BZM | 0.8807 |
181 | C9E | 0.8802 |
182 | W81 | 0.8802 |
183 | 6HP | 0.8800 |
184 | MIG | 0.8798 |
185 | 87L | 0.8796 |
186 | XJE | 0.8795 |
187 | RD4 | 0.8793 |
188 | 9FQ | 0.8790 |
189 | JV4 | 0.8789 |
190 | M6D | 0.8787 |
191 | BGC | 0.8787 |
192 | B86 | 0.8787 |
193 | CIP | 0.8786 |
194 | THM | 0.8784 |
195 | MYI | 0.8783 |
196 | HPT | 0.8782 |
197 | AC2 | 0.8780 |
198 | 2C2 | 0.8779 |
199 | EVA | 0.8778 |
200 | KFN | 0.8777 |
201 | NWD | 0.8776 |
202 | GCB | 0.8776 |
203 | 4Z9 | 0.8774 |
204 | NIY | 0.8773 |
205 | 15L | 0.8773 |
206 | NBV | 0.8770 |
207 | EOL | 0.8770 |
208 | KYN | 0.8770 |
209 | 3LJ | 0.8768 |
210 | 1AL | 0.8767 |
211 | AKH | 0.8767 |
212 | S3P | 0.8766 |
213 | K2P | 0.8765 |
214 | 9X5 | 0.8765 |
215 | 94E | 0.8763 |
216 | 8VN | 0.8763 |
217 | CTE | 0.8761 |
218 | Q5M | 0.8759 |
219 | 1Z8 | 0.8759 |
220 | JXZ | 0.8758 |
221 | FWD | 0.8757 |
222 | L21 | 0.8756 |
223 | 2D3 | 0.8754 |
224 | M1P | 0.8753 |
225 | FNA | 0.8752 |
226 | 28S | 0.8746 |
227 | W22 | 0.8745 |
228 | JXK | 0.8745 |
229 | GLY PRO | 0.8739 |
230 | NDG | 0.8739 |
231 | BNX | 0.8737 |
232 | P84 | 0.8735 |
233 | FLC | 0.8734 |
234 | HHT | 0.8734 |
235 | 2UZ | 0.8730 |
236 | K3Q | 0.8724 |
237 | DG2 | 0.8723 |
238 | 9PY | 0.8723 |
239 | JYW | 0.8721 |
240 | 512 | 0.8712 |
241 | GDL | 0.8710 |
242 | XQK | 0.8708 |
243 | FUZ | 0.8708 |
244 | JXW | 0.8696 |
245 | S3C | 0.8695 |
246 | ABF | 0.8692 |
247 | K68 | 0.8691 |
248 | H7Y | 0.8688 |
249 | CWD | 0.8688 |
250 | 5BT | 0.8688 |
251 | 4AV | 0.8684 |
252 | FA6 | 0.8682 |
253 | 60Q | 0.8681 |
254 | GAL | 0.8680 |
255 | JXT | 0.8680 |
256 | CLU | 0.8679 |
257 | F34 | 0.8678 |
258 | RM1 | 0.8678 |
259 | S7B | 0.8677 |
260 | EYY | 0.8675 |
261 | X1P | 0.8671 |
262 | V6F | 0.8671 |
263 | DDU | 0.8668 |
264 | MCY | 0.8666 |
265 | JY2 | 0.8663 |
266 | OKM | 0.8663 |
267 | GT0 | 0.8658 |
268 | R9S | 0.8657 |
269 | E7R | 0.8651 |
270 | 7M6 | 0.8651 |
271 | AVR | 0.8651 |
272 | KWQ | 0.8650 |
273 | 23J | 0.8647 |
274 | 1VQ | 0.8647 |
275 | GNL | 0.8644 |
276 | CIT | 0.8643 |
277 | GLC | 0.8637 |
278 | SBI | 0.8635 |
279 | XQI | 0.8635 |
280 | IFG | 0.8622 |
281 | OHP | 0.8622 |
282 | FTV | 0.8621 |
283 | KIF | 0.8617 |
284 | X0T | 0.8610 |
285 | QUS | 0.8607 |
286 | 0GY | 0.8606 |
287 | 1FF | 0.8606 |
288 | LYL | 0.8603 |
289 | DUR | 0.8601 |
290 | 4A5 | 0.8601 |
291 | GSY | 0.8600 |
292 | 6R8 | 0.8599 |
293 | IWD | 0.8590 |
294 | KBG | 0.8589 |
295 | 293 | 0.8589 |
296 | SYJ | 0.8586 |
297 | DOR | 0.8582 |
298 | AS3 | 0.8581 |
299 | AMQ | 0.8575 |
300 | BWD | 0.8570 |
301 | BCU | 0.8569 |
302 | PW1 | 0.8568 |
303 | NLQ | 0.8544 |
304 | EVO | 0.8541 |
305 | QPR | 0.8538 |
306 | 9LI | 0.8535 |
This union binding pocket(no: 1) in the query (biounit: 1o44.bio1) has 42 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |