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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 1331 families. | |||||
1 | 2R5A | Kd = 2500 uM | MLZ | C7 H16 N2 O2 | CNCCCC[C@@.... |
2 | 2R58 | - | MLY | C8 H18 N2 O2 | CN(C)CCCC[.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1144 families. | |||||
1 | 2R5A | Kd = 2500 uM | MLZ | C7 H16 N2 O2 | CNCCCC[C@@.... |
2 | 2R58 | - | MLY | C8 H18 N2 O2 | CN(C)CCCC[.... |
3 | 2VYT | Kd = 1.84 mM | MLZ | C7 H16 N2 O2 | CNCCCC[C@@.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | MLZ | 1 | 1 |
2 | ALY | 0.615385 | 0.763158 |
3 | HRG | 0.575 | 0.692308 |
4 | M3L | 0.552632 | 0.744186 |
5 | DLY | 0.527778 | 0.787879 |
6 | API | 0.515152 | 0.611111 |
7 | LYS | 0.513514 | 0.764706 |
8 | 9VF | 0.510204 | 0.607843 |
9 | NLE | 0.5 | 0.705882 |
10 | MLY | 0.5 | 0.842105 |
11 | 5CT | 0.5 | 0.717949 |
12 | 0TF | 0.489362 | 0.658537 |
13 | SHR | 0.489362 | 0.684211 |
14 | 2YG | 0.479167 | 0.658537 |
15 | 2MR | 0.478261 | 0.725 |
16 | NMM | 0.477273 | 0.74359 |
17 | CIR | 0.475 | 0.634146 |
18 | ORN | 0.472222 | 0.757576 |
19 | ILO | 0.465116 | 0.736842 |
20 | ARG | 0.463415 | 0.65 |
21 | DAR | 0.463415 | 0.65 |
22 | 9YT | 0.461538 | 0.675 |
23 | REZ | 0.446809 | 0.609756 |
24 | NVA | 0.428571 | 0.647059 |
25 | 3AR | 0.425532 | 0.666667 |
26 | DA2 | 0.425532 | 0.666667 |
27 | NOT | 0.422222 | 0.609756 |
28 | VIO | 0.416667 | 0.682927 |
29 | MEQ | 0.414634 | 0.641026 |
30 | 4JK | 0.413043 | 0.658537 |
31 | VUR | 0.413043 | 0.675 |
32 | JM2 | 0.408163 | 0.775 |
33 | WT2 | 0.404255 | 0.625 |
34 | DAB | 0.4 | 0.685714 |
35 | 2YJ | 0.4 | 0.658537 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | HOC | 1.0000 |
2 | NPI | 0.9698 |
3 | 5XA | 0.9644 |
4 | LYN | 0.9642 |
5 | IAR | 0.9631 |
6 | AG2 | 0.9624 |
7 | SLZ | 0.9619 |
8 | EXY | 0.9604 |
9 | DHH | 0.9579 |
10 | KQY | 0.9578 |
11 | 7C3 | 0.9572 |
12 | HPN | 0.9553 |
13 | OCA | 0.9545 |
14 | GGB | 0.9525 |
15 | NNH | 0.9520 |
16 | SHV | 0.9507 |
17 | ACA | 0.9494 |
18 | 6HN | 0.9489 |
19 | 2FM | 0.9484 |
20 | FXY | 0.9478 |
21 | UN1 | 0.9452 |
22 | TEG | 0.9451 |
23 | CLT | 0.9445 |
24 | KNA | 0.9445 |
25 | DKA | 0.9445 |
26 | N6C | 0.9437 |
27 | PBN | 0.9420 |
28 | 7XA | 0.9410 |
29 | OOG | 0.9393 |
30 | 8AC | 0.9386 |
31 | D10 | 0.9373 |
32 | ODI | 0.9357 |
33 | ZZU | 0.9354 |
34 | DDW | 0.9347 |
35 | SPD | 0.9338 |
36 | DDK | 0.9331 |
37 | ENW | 0.9323 |
38 | OYA | 0.9321 |
39 | PML | 0.9311 |
40 | CUW | 0.9311 |
41 | HAR | 0.9310 |
42 | MHN | 0.9308 |
43 | HPL | 0.9305 |
44 | AHL | 0.9301 |
45 | 011 | 0.9295 |
46 | NSD | 0.9295 |
47 | 8SZ | 0.9293 |
48 | FB6 | 0.9292 |
49 | 3OL | 0.9289 |
50 | 3H2 | 0.9285 |
51 | N8C | 0.9284 |
52 | 26P | 0.9281 |
53 | ONH | 0.9278 |
54 | 4DI | 0.9268 |
55 | OC9 | 0.9265 |
56 | NWH | 0.9254 |
57 | ABH | 0.9249 |
58 | 7OD | 0.9237 |
59 | 3OM | 0.9229 |
60 | GVA | 0.9215 |
61 | NMH | 0.9196 |
62 | HC4 | 0.9190 |
63 | DIR | 0.9182 |
64 | E8U | 0.9180 |
65 | O45 | 0.9177 |
66 | 11C | 0.9172 |
67 | 5OY | 0.9161 |
68 | DIA | 0.9154 |
69 | 0L1 | 0.9152 |
70 | F98 | 0.9150 |
71 | 2NP | 0.9147 |
72 | 1N5 | 0.9145 |
73 | NTU | 0.9137 |
74 | XOG | 0.9133 |
75 | MF3 | 0.9128 |
76 | 6Q3 | 0.9120 |
77 | S8V | 0.9118 |
78 | GRQ | 0.9115 |
79 | M1T | 0.9111 |
80 | 6XA | 0.9103 |
81 | I38 | 0.9099 |
82 | AE3 | 0.9097 |
83 | ENV | 0.9095 |
84 | GLN | 0.9094 |
85 | AKG | 0.9086 |
86 | SSB | 0.9084 |
87 | M3P | 0.9080 |
88 | JX7 | 0.9078 |
89 | HGA | 0.9064 |
90 | 9J6 | 0.9064 |
91 | MET | 0.9054 |
92 | MSE | 0.9050 |
93 | ONL | 0.9044 |
94 | 4TB | 0.9041 |
95 | ZE7 | 0.9031 |
96 | DAV | 0.9028 |
97 | L06 | 0.9028 |
98 | GLU | 0.9023 |
99 | NF3 | 0.9022 |
100 | 650 | 0.9019 |
101 | DHC | 0.9018 |
102 | DHM | 0.9016 |
103 | KDG | 0.9015 |
104 | BHL | 0.9013 |
105 | HNE | 0.9011 |
106 | N9J | 0.9010 |
107 | 3GZ | 0.9008 |
108 | TCA | 0.9003 |
109 | AHN | 0.9003 |
110 | 13P | 0.9000 |
111 | 7BC | 0.8985 |
112 | KMT | 0.8978 |
113 | 37Z | 0.8978 |
114 | CXP | 0.8966 |
115 | EGV | 0.8964 |
116 | LPB | 0.8960 |
117 | PBA | 0.8960 |
118 | OHJ | 0.8958 |
119 | NYL | 0.8955 |
120 | 264 | 0.8955 |
121 | N4B | 0.8946 |
122 | PRA | 0.8944 |
123 | OGA | 0.8943 |
124 | LPA | 0.8933 |
125 | Z70 | 0.8933 |
126 | 16D | 0.8927 |
127 | 5AB | 0.8927 |
128 | P80 | 0.8922 |
129 | HCI | 0.8921 |
130 | 3YP | 0.8910 |
131 | OCT | 0.8906 |
132 | B3U | 0.8904 |
133 | BNF | 0.8902 |
134 | MVH | 0.8902 |
135 | RGP | 0.8902 |
136 | IVL | 0.8900 |
137 | HPO | 0.8899 |
138 | ALE | 0.8899 |
139 | QBM | 0.8894 |
140 | DA3 | 0.8891 |
141 | 2IT | 0.8889 |
142 | K6V | 0.8889 |
143 | DLT | 0.8881 |
144 | GLY GLY GLY | 0.8880 |
145 | 5PV | 0.8875 |
146 | HL4 | 0.8874 |
147 | 64Z | 0.8874 |
148 | XIZ | 0.8867 |
149 | LUQ | 0.8865 |
150 | CIY | 0.8858 |
151 | TYR | 0.8857 |
152 | DNN | 0.8853 |
153 | KAP | 0.8853 |
154 | 3KJ | 0.8851 |
155 | PG0 | 0.8844 |
156 | B3M | 0.8844 |
157 | XRX | 0.8844 |
158 | Q9Z | 0.8842 |
159 | URO | 0.8840 |
160 | DZA | 0.8838 |
161 | 1HS | 0.8836 |
162 | FOM | 0.8836 |
163 | HL6 | 0.8834 |
164 | 2JJ | 0.8833 |
165 | MHO | 0.8833 |
166 | QFJ | 0.8831 |
167 | 4ZD | 0.8816 |
168 | S2G | 0.8814 |
169 | SB7 | 0.8807 |
170 | E4P | 0.8804 |
171 | LT1 | 0.8801 |
172 | 2HG | 0.8798 |
173 | ENO | 0.8797 |
174 | Q06 | 0.8793 |
175 | S2C | 0.8781 |
176 | RA7 | 0.8779 |
177 | 49F | 0.8778 |
178 | PH3 | 0.8774 |
179 | C9M | 0.8773 |
180 | 5TO | 0.8771 |
181 | J9Y | 0.8767 |
182 | B40 | 0.8765 |
183 | KPC | 0.8758 |
184 | MES | 0.8756 |
185 | GUA | 0.8754 |
186 | 4CF | 0.8747 |
187 | N7I | 0.8745 |
188 | DE5 | 0.8743 |
189 | ISA | 0.8736 |
190 | FER | 0.8730 |
191 | 58X | 0.8727 |
192 | MED | 0.8722 |
193 | 4BF | 0.8721 |
194 | OKG | 0.8720 |
195 | PO6 | 0.8718 |
196 | 263 | 0.8717 |
197 | XDE | 0.8717 |
198 | 1H1 | 0.8716 |
199 | EOU | 0.8713 |
200 | MSL | 0.8710 |
201 | ASF | 0.8708 |
202 | 268 | 0.8703 |
203 | 55D | 0.8698 |
204 | 9GB | 0.8696 |
205 | PAU | 0.8696 |
206 | X1R | 0.8692 |
207 | HJD | 0.8692 |
208 | LTL | 0.8689 |
209 | HIC | 0.8684 |
210 | DXP | 0.8683 |
211 | 4TP | 0.8681 |
212 | TYC | 0.8681 |
213 | GOE | 0.8680 |
214 | NLP | 0.8676 |
215 | DTY | 0.8670 |
216 | SOL | 0.8667 |
217 | FHC | 0.8664 |
218 | SME | 0.8658 |
219 | 7UC | 0.8657 |
220 | MPJ | 0.8656 |
221 | 37E | 0.8654 |
222 | MTL | 0.8647 |
223 | 2J3 | 0.8638 |
224 | SZ7 | 0.8638 |
225 | 258 | 0.8636 |
226 | S2P | 0.8636 |
227 | CXH | 0.8630 |
228 | AZM | 0.8626 |
229 | MPH | 0.8623 |
230 | PRO GLY | 0.8623 |
231 | PMV | 0.8620 |
232 | CS2 | 0.8620 |
233 | PTU | 0.8615 |
234 | 0VT | 0.8613 |
235 | RP3 | 0.8610 |
236 | A51 | 0.8607 |
237 | PUW | 0.8603 |
238 | XRS | 0.8600 |
239 | KPV | 0.8598 |
240 | BHU | 0.8598 |
241 | GJK | 0.8589 |
242 | TL6 | 0.8585 |
243 | 1X4 | 0.8583 |
244 | GO2 | 0.8581 |
245 | GLR | 0.8578 |
246 | 1SH | 0.8574 |
247 | PFF | 0.8570 |
248 | EN1 | 0.8570 |
249 | MPV | 0.8550 |
250 | RP5 | 0.8549 |
251 | U4G | 0.8537 |
252 | A5P | 0.8520 |
253 | 2ED | 0.8519 |
This union binding pocket(no: 1) in the query (biounit: 2r5a.bio1) has 8 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |