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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 2 families. | |||||
1 | 1KGT | - | SCA | C25 H40 N7 O19 P3 S | CC(C)(CO[P.... |
2 | 3TDT | - | COA | C21 H36 N7 O16 P3 S | CC(C)(CO[P.... |
3 | 1KGQ | - | SCO | C25 H41 N8 O19 P3 | CC(C)(CO[P.... |
4 | 2TDT | - | NPI | C7 H13 N O4 | C(CCC(=O)O.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 2 families. | |||||
1 | 1KGT | - | SCA | C25 H40 N7 O19 P3 S | CC(C)(CO[P.... |
2 | 3TDT | - | COA | C21 H36 N7 O16 P3 S | CC(C)(CO[P.... |
3 | 1KGQ | - | SCO | C25 H41 N8 O19 P3 | CC(C)(CO[P.... |
4 | 2TDT | - | NPI | C7 H13 N O4 | C(CCC(=O)O.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | NPI | 1 | 1 |
2 | 11C | 0.677419 | 0.961538 |
3 | UN1 | 0.677419 | 0.961538 |
4 | DLY | 0.575758 | 0.733333 |
5 | API | 0.566667 | 0.888889 |
6 | DHH | 0.558824 | 0.925926 |
7 | LYS | 0.558824 | 0.709677 |
8 | GGL | 0.53125 | 0.923077 |
9 | DGL | 0.53125 | 0.923077 |
10 | GLU | 0.53125 | 0.923077 |
11 | ORN | 0.515152 | 0.7 |
12 | ABH | 0.513514 | 0.625 |
13 | REZ | 0.511628 | 0.787879 |
14 | CBH | 0.5 | 0.83871 |
15 | 6HN | 0.5 | 0.619048 |
16 | NLE | 0.5 | 0.7 |
17 | SHR | 0.488889 | 0.83871 |
18 | 26P | 0.486486 | 0.862069 |
19 | PML | 0.482759 | 0.666667 |
20 | 0L1 | 0.464286 | 0.692308 |
21 | ALY | 0.463415 | 0.666667 |
22 | 2NP | 0.461538 | 0.78125 |
23 | 2JJ | 0.459459 | 0.657895 |
24 | ONH | 0.459459 | 0.621622 |
25 | 5OY | 0.459459 | 0.657895 |
26 | EXY | 0.452381 | 0.685714 |
27 | DNN | 0.45 | 0.6875 |
28 | 6CL | 0.447368 | 0.857143 |
29 | GLN | 0.441176 | 0.766667 |
30 | DGN | 0.441176 | 0.766667 |
31 | DAB | 0.4375 | 0.625 |
32 | HSE | 0.4375 | 0.709677 |
33 | KAP | 0.435897 | 0.741935 |
34 | CIR | 0.435897 | 0.621622 |
35 | DSD | 0.431818 | 0.657895 |
36 | NVA | 0.424242 | 0.689655 |
37 | HCS | 0.424242 | 0.666667 |
38 | AZ1 | 0.419355 | 0.642857 |
39 | 3O3 | 0.418605 | 0.787879 |
40 | ONL | 0.416667 | 0.766667 |
41 | IKT | 0.409091 | 0.766667 |
42 | CWL | 0.409091 | 0.766667 |
43 | ASP | 0.40625 | 0.785714 |
44 | DAS | 0.40625 | 0.785714 |
45 | 5CT | 0.404255 | 0.666667 |
46 | ACA | 0.4 | 0.666667 |
47 | ZGL | 0.4 | 0.741935 |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | SCO | 1 | 1 |
2 | CMX | 0.882353 | 1 |
3 | 0T1 | 0.864407 | 0.976744 |
4 | COA | 0.864407 | 0.976744 |
5 | DCA | 0.863248 | 0.954023 |
6 | SCD | 0.854839 | 1 |
7 | ETB | 0.847458 | 0.920455 |
8 | FCX | 0.844262 | 0.965909 |
9 | 30N | 0.842975 | 0.893617 |
10 | COS | 0.842975 | 0.954545 |
11 | CAO | 0.842975 | 0.94382 |
12 | AMX | 0.842975 | 0.988235 |
13 | YZS | 0.83871 | 0.865979 |
14 | KGP | 0.83871 | 0.865979 |
15 | SCA | 0.834646 | 0.977012 |
16 | MLC | 0.833333 | 0.977012 |
17 | CMC | 0.832 | 0.977012 |
18 | FAM | 0.829268 | 0.954545 |
19 | ACO | 0.829268 | 0.94382 |
20 | 3CP | 0.828125 | 0.977012 |
21 | OXK | 0.824 | 0.977012 |
22 | CA6 | 0.824 | 0.865979 |
23 | MCD | 0.824 | 0.977012 |
24 | HAX | 0.822581 | 0.954545 |
25 | KGJ | 0.818898 | 0.893617 |
26 | S0N | 0.816794 | 0.977012 |
27 | 3KK | 0.816 | 0.954545 |
28 | FYN | 0.816 | 0.976744 |
29 | YE1 | 0.8125 | 0.965517 |
30 | SOP | 0.809524 | 0.954545 |
31 | COK | 0.809524 | 0.954545 |
32 | 2CP | 0.806202 | 0.965909 |
33 | CO6 | 0.80315 | 0.954545 |
34 | 1VU | 0.80315 | 0.94382 |
35 | NMX | 0.80315 | 0.903226 |
36 | GRA | 0.801527 | 0.977012 |
37 | 2KQ | 0.8 | 0.955056 |
38 | HGG | 0.8 | 0.977012 |
39 | MCA | 0.79845 | 0.965909 |
40 | 2MC | 0.796875 | 0.913043 |
41 | CAJ | 0.796875 | 0.977012 |
42 | BCA | 0.793893 | 0.94382 |
43 | YXS | 0.792308 | 0.865979 |
44 | YXR | 0.792308 | 0.865979 |
45 | 3HC | 0.790698 | 0.965517 |
46 | IVC | 0.790698 | 0.965517 |
47 | A1S | 0.790698 | 0.954545 |
48 | BCO | 0.790698 | 0.954545 |
49 | 1HE | 0.790698 | 0.933333 |
50 | BYC | 0.78626 | 0.954545 |
51 | COW | 0.78626 | 0.94382 |
52 | CAA | 0.784615 | 0.965517 |
53 | SO5 | 0.784615 | 0.876289 |
54 | LCV | 0.784615 | 0.876289 |
55 | COO | 0.784615 | 0.954545 |
56 | TGC | 0.781955 | 0.965909 |
57 | MC4 | 0.778626 | 0.903226 |
58 | 1CZ | 0.776119 | 0.965909 |
59 | CIC | 0.776119 | 0.977012 |
60 | CA8 | 0.772727 | 0.865979 |
61 | 1GZ | 0.772727 | 0.94382 |
62 | KGA | 0.772727 | 0.904255 |
63 | COF | 0.772727 | 0.933333 |
64 | IRC | 0.772727 | 0.965517 |
65 | KFV | 0.772727 | 0.875 |
66 | FAQ | 0.766917 | 0.954545 |
67 | 4CA | 0.766917 | 0.94382 |
68 | 2NE | 0.762963 | 0.933333 |
69 | HXC | 0.761194 | 0.933333 |
70 | 1CV | 0.759124 | 0.977012 |
71 | CO8 | 0.75 | 0.933333 |
72 | ST9 | 0.744526 | 0.933333 |
73 | DCC | 0.744526 | 0.933333 |
74 | 4CO | 0.744526 | 0.94382 |
75 | MFK | 0.744526 | 0.933333 |
76 | UCC | 0.744526 | 0.933333 |
77 | 0FQ | 0.744526 | 0.954545 |
78 | 5F9 | 0.744526 | 0.933333 |
79 | MYA | 0.744526 | 0.933333 |
80 | 4KX | 0.741007 | 0.923077 |
81 | 0ET | 0.73913 | 0.933333 |
82 | 01A | 0.73913 | 0.913043 |
83 | CS8 | 0.733813 | 0.923077 |
84 | WCA | 0.733813 | 0.933333 |
85 | J5H | 0.730496 | 0.954545 |
86 | UOQ | 0.728571 | 0.933333 |
87 | NHW | 0.728571 | 0.933333 |
88 | NHM | 0.728571 | 0.933333 |
89 | HDC | 0.728571 | 0.933333 |
90 | MRR | 0.723404 | 0.933333 |
91 | HFQ | 0.723404 | 0.933333 |
92 | MRS | 0.723404 | 0.933333 |
93 | DAK | 0.71831 | 0.923077 |
94 | YNC | 0.71831 | 0.94382 |
95 | 8Z2 | 0.713287 | 0.923077 |
96 | 1HA | 0.705479 | 0.933333 |
97 | NHQ | 0.703448 | 0.965517 |
98 | COD | 0.698413 | 0.965116 |
99 | F8G | 0.695946 | 0.913979 |
100 | 01K | 0.689189 | 0.954545 |
101 | COT | 0.684564 | 0.954545 |
102 | CCQ | 0.676056 | 0.913043 |
103 | CA3 | 0.675497 | 0.954545 |
104 | 7L1 | 0.671642 | 0.94382 |
105 | RMW | 0.664516 | 0.933333 |
106 | 93P | 0.660256 | 0.965909 |
107 | CA5 | 0.653846 | 0.913043 |
108 | UCA | 0.649682 | 0.933333 |
109 | CO7 | 0.64539 | 0.954545 |
110 | N9V | 0.641379 | 0.922222 |
111 | 93M | 0.639752 | 0.965909 |
112 | COA FLC | 0.637037 | 0.942529 |
113 | OXT | 0.6 | 0.893617 |
114 | 5TW | 0.593023 | 0.893617 |
115 | 4BN | 0.593023 | 0.893617 |
116 | BUA COA | 0.589041 | 0.921348 |
117 | BSJ | 0.588235 | 0.944444 |
118 | PAP | 0.582609 | 0.811765 |
119 | JBT | 0.576271 | 0.894737 |
120 | 6NA COA | 0.569536 | 0.901099 |
121 | HMG | 0.565789 | 0.943182 |
122 | DKA COA | 0.558442 | 0.901099 |
123 | DCR COA | 0.558442 | 0.901099 |
124 | X90 COA | 0.558442 | 0.901099 |
125 | DAO COA | 0.558442 | 0.901099 |
126 | MYR COA | 0.558442 | 0.901099 |
127 | EO3 COA | 0.558442 | 0.901099 |
128 | PLM COA | 0.558442 | 0.901099 |
129 | ASP ASP ASP ILE NH2 CMC | 0.532934 | 0.932584 |
130 | A3P | 0.530435 | 0.8 |
131 | PPS | 0.528926 | 0.734043 |
132 | 0WD | 0.507042 | 0.788889 |
133 | SFC | 0.487805 | 0.933333 |
134 | RFC | 0.487805 | 0.933333 |
135 | ACE SER ASP ALY THR NH2 COA | 0.472826 | 0.932584 |
136 | MET VAL ASN ALA CMC | 0.469945 | 0.911111 |
137 | PTJ | 0.466165 | 0.894118 |
138 | 3AM | 0.465517 | 0.788235 |
139 | HQG | 0.457364 | 0.835294 |
140 | 5AD NJS | 0.456647 | 0.913043 |
141 | A22 | 0.453846 | 0.813953 |
142 | PUA | 0.450331 | 0.820225 |
143 | A2D | 0.45 | 0.802326 |
144 | PAJ | 0.44697 | 0.905882 |
145 | AGS | 0.444444 | 0.786517 |
146 | ATR | 0.444444 | 0.8 |
147 | 3OD | 0.444444 | 0.847059 |
148 | 9BG | 0.439189 | 0.788889 |
149 | ADP | 0.439024 | 0.823529 |
150 | ACE MET LEU GLY PRO NH2 COA | 0.438776 | 0.911111 |
151 | UBG | 0.437126 | 0.844444 |
152 | J4G | 0.437037 | 0.870588 |
153 | 2A5 | 0.436508 | 0.847059 |
154 | A2R | 0.435115 | 0.835294 |
155 | 8LE | 0.434109 | 0.870588 |
156 | 48N | 0.433566 | 0.829545 |
157 | BA3 | 0.430894 | 0.802326 |
158 | NA7 | 0.42963 | 0.858824 |
159 | OAD | 0.42963 | 0.847059 |
160 | NJP | 0.42953 | 0.806818 |
161 | F2R | 0.42953 | 0.886364 |
162 | HEJ | 0.428571 | 0.823529 |
163 | ATP | 0.428571 | 0.823529 |
164 | B4P | 0.427419 | 0.802326 |
165 | AP5 | 0.427419 | 0.802326 |
166 | WAQ | 0.426471 | 0.882353 |
167 | 5FA | 0.425197 | 0.823529 |
168 | AQP | 0.425197 | 0.823529 |
169 | APR | 0.425197 | 0.823529 |
170 | AR6 | 0.425197 | 0.823529 |
171 | AN2 | 0.424 | 0.813953 |
172 | JNT | 0.422222 | 0.847059 |
173 | 8LQ | 0.421053 | 0.858824 |
174 | QA7 | 0.421053 | 0.870588 |
175 | M33 | 0.420635 | 0.813953 |
176 | 9X8 | 0.419118 | 0.806818 |
177 | KG4 | 0.417323 | 0.825581 |
178 | SRP | 0.416667 | 0.858824 |
179 | ANP | 0.415385 | 0.804598 |
180 | YLB | 0.414966 | 0.930233 |
181 | ADQ | 0.414815 | 0.825581 |
182 | AMO | 0.414815 | 0.858824 |
183 | YLP | 0.413793 | 0.908046 |
184 | TXA | 0.413043 | 0.837209 |
185 | AT4 | 0.412698 | 0.795455 |
186 | 5AL | 0.412214 | 0.835294 |
187 | V2G | 0.412214 | 0.872093 |
188 | APU | 0.412162 | 0.786517 |
189 | PAX | 0.411392 | 0.793478 |
190 | 7D3 | 0.41129 | 0.793103 |
191 | AD9 | 0.410853 | 0.804598 |
192 | ODP | 0.410596 | 0.78022 |
193 | 25L | 0.410072 | 0.813953 |
194 | 7D4 | 0.409449 | 0.793103 |
195 | CA0 | 0.409449 | 0.825581 |
196 | ATF | 0.409091 | 0.795455 |
197 | A2P | 0.408 | 0.788235 |
198 | 8QN | 0.407407 | 0.835294 |
199 | NDP | 0.406667 | 0.788889 |
200 | ACP | 0.40625 | 0.825581 |
201 | 8LH | 0.406015 | 0.858824 |
202 | ACQ | 0.40458 | 0.825581 |
203 | A1R | 0.404412 | 0.882353 |
204 | ATP A | 0.404255 | 0.770115 |
205 | ATP A A A | 0.404255 | 0.770115 |
206 | FYA | 0.402878 | 0.813953 |
207 | BIS | 0.402878 | 0.818182 |
208 | NB8 | 0.402878 | 0.829545 |
209 | 1ZZ | 0.402878 | 0.863636 |
210 | AMP | 0.401639 | 0.8 |
211 | A | 0.401639 | 0.8 |
212 | DLL | 0.40146 | 0.813953 |
213 | AHX | 0.40146 | 0.829545 |
214 | 00A | 0.40146 | 0.777778 |
215 | XAH | 0.401408 | 0.863636 |
216 | DND | 0.401361 | 0.816092 |
217 | DQV | 0.4 | 0.813953 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | MLY | 0.9961 |
2 | ARG | 0.9877 |
3 | IAR | 0.9833 |
4 | DAR | 0.9833 |
5 | ILO | 0.9807 |
6 | GGB | 0.9745 |
7 | MLZ | 0.9698 |
8 | VUR | 0.9613 |
9 | M3L | 0.9598 |
10 | WT2 | 0.9500 |
11 | 4JK | 0.9498 |
12 | NOT | 0.9487 |
13 | NMM | 0.9470 |
14 | FB6 | 0.9451 |
15 | HAR | 0.9442 |
16 | NNH | 0.9427 |
17 | HOC | 0.9403 |
18 | ZZU | 0.9381 |
19 | AHL | 0.9342 |
20 | LPA | 0.9338 |
21 | GVA | 0.9336 |
22 | OOG | 0.9294 |
23 | OCA | 0.9284 |
24 | ENV | 0.9277 |
25 | LPB | 0.9272 |
26 | ENW | 0.9270 |
27 | 2FM | 0.9270 |
28 | S2C | 0.9247 |
29 | HRG | 0.9239 |
30 | DA3 | 0.9236 |
31 | 011 | 0.9225 |
32 | RED | 0.9221 |
33 | JX7 | 0.9201 |
34 | 5AB | 0.9197 |
35 | 9J6 | 0.9168 |
36 | 2OR | 0.9158 |
37 | 3KJ | 0.9149 |
38 | 8AC | 0.9147 |
39 | 9YT | 0.9144 |
40 | Z70 | 0.9144 |
41 | DA2 | 0.9140 |
42 | MF3 | 0.9138 |
43 | CLT | 0.9130 |
44 | 4TB | 0.9126 |
45 | HC4 | 0.9114 |
46 | 4ZD | 0.9110 |
47 | SLZ | 0.9106 |
48 | EN1 | 0.9102 |
49 | E8U | 0.9100 |
50 | JM2 | 0.9088 |
51 | PBN | 0.9082 |
52 | RGP | 0.9080 |
53 | 4DI | 0.9075 |
54 | TEG | 0.9072 |
55 | LYN | 0.9071 |
56 | 2MR | 0.9065 |
57 | FXY | 0.9057 |
58 | S0A | 0.9056 |
59 | 5PV | 0.9055 |
60 | 11X | 0.9050 |
61 | 1PS | 0.9050 |
62 | G3M | 0.9047 |
63 | XOG | 0.9046 |
64 | PUE | 0.9031 |
65 | TZP | 0.9030 |
66 | LUQ | 0.9027 |
67 | KLS | 0.9023 |
68 | 6FG | 0.9017 |
69 | VIO | 0.9015 |
70 | CUW | 0.9013 |
71 | OJD | 0.9008 |
72 | AOY | 0.9002 |
73 | 1HS | 0.8999 |
74 | 7XA | 0.8996 |
75 | DEZ | 0.8993 |
76 | M3P | 0.8992 |
77 | 2J3 | 0.8986 |
78 | IJ6 | 0.8982 |
79 | XRX | 0.8976 |
80 | 3H2 | 0.8974 |
81 | SB7 | 0.8973 |
82 | 7UC | 0.8967 |
83 | L06 | 0.8966 |
84 | GRQ | 0.8965 |
85 | DDK | 0.8961 |
86 | DHC | 0.8960 |
87 | Q06 | 0.8951 |
88 | PMV | 0.8944 |
89 | F98 | 0.8941 |
90 | EGV | 0.8937 |
91 | AZM | 0.8935 |
92 | KNA | 0.8932 |
93 | DKA | 0.8932 |
94 | 6C8 | 0.8928 |
95 | DHM | 0.8926 |
96 | 4TP | 0.8926 |
97 | 58X | 0.8925 |
98 | 5TO | 0.8922 |
99 | AHN | 0.8920 |
100 | DIR | 0.8914 |
101 | CXP | 0.8911 |
102 | N8C | 0.8906 |
103 | SPD | 0.8901 |
104 | YIH | 0.8897 |
105 | KPC | 0.8895 |
106 | PAU | 0.8893 |
107 | 64Z | 0.8890 |
108 | A51 | 0.8886 |
109 | DLT | 0.8884 |
110 | 5O5 | 0.8880 |
111 | OC9 | 0.8873 |
112 | 1N5 | 0.8868 |
113 | IVL | 0.8866 |
114 | 8SZ | 0.8865 |
115 | 3YP | 0.8855 |
116 | 5KJ | 0.8854 |
117 | KPV | 0.8852 |
118 | TCA | 0.8851 |
119 | PA5 | 0.8841 |
120 | MHN | 0.8839 |
121 | P80 | 0.8838 |
122 | D53 | 0.8827 |
123 | I38 | 0.8825 |
124 | DXP | 0.8817 |
125 | QH3 | 0.8816 |
126 | 9GB | 0.8814 |
127 | GJK | 0.8813 |
128 | GLR | 0.8813 |
129 | 7C3 | 0.8811 |
130 | DIA | 0.8810 |
131 | DXG | 0.8805 |
132 | NWH | 0.8803 |
133 | 4FE | 0.8803 |
134 | HE8 | 0.8799 |
135 | 6C4 | 0.8797 |
136 | AG2 | 0.8796 |
137 | ODI | 0.8796 |
138 | GLY GLY GLY | 0.8793 |
139 | XRS | 0.8790 |
140 | QFJ | 0.8781 |
141 | MVH | 0.8780 |
142 | KDG | 0.8779 |
143 | 3CX | 0.8776 |
144 | 37E | 0.8776 |
145 | O45 | 0.8776 |
146 | 19N | 0.8775 |
147 | E4P | 0.8774 |
148 | FER | 0.8768 |
149 | FOM | 0.8764 |
150 | HPL | 0.8764 |
151 | HL4 | 0.8763 |
152 | D10 | 0.8760 |
153 | YIP | 0.8760 |
154 | DER | 0.8749 |
155 | 3OL | 0.8748 |
156 | R10 | 0.8745 |
157 | CCU | 0.8743 |
158 | SHV | 0.8742 |
159 | 5LD | 0.8739 |
160 | RES | 0.8738 |
161 | KPA | 0.8736 |
162 | JPQ | 0.8733 |
163 | J9Y | 0.8732 |
164 | OYA | 0.8731 |
165 | E79 | 0.8730 |
166 | KQY | 0.8729 |
167 | A5P | 0.8724 |
168 | FB5 | 0.8724 |
169 | NMH | 0.8721 |
170 | M1T | 0.8720 |
171 | N6C | 0.8716 |
172 | HPO | 0.8708 |
173 | HGA | 0.8695 |
174 | 7OD | 0.8695 |
175 | RP3 | 0.8692 |
176 | HPN | 0.8688 |
177 | N9J | 0.8687 |
178 | SSB | 0.8684 |
179 | SNR | 0.8683 |
180 | DX5 | 0.8670 |
181 | CIY | 0.8668 |
182 | 5XA | 0.8663 |
183 | AE3 | 0.8657 |
184 | 5SP | 0.8651 |
185 | 6Q3 | 0.8649 |
186 | 5DL | 0.8636 |
187 | HSA | 0.8635 |
188 | 4KJ | 0.8628 |
189 | PAN | 0.8626 |
190 | DMA | 0.8621 |
191 | DZA | 0.8616 |
192 | 6J5 | 0.8615 |
193 | 5RP | 0.8603 |
194 | TX4 | 0.8601 |
195 | BCH | 0.8597 |
196 | S7D | 0.8592 |
197 | MGB | 0.8591 |
198 | Q9Z | 0.8583 |
199 | 1X4 | 0.8568 |
200 | N7I | 0.8558 |
201 | 4U7 | 0.8554 |
202 | PTU | 0.8554 |
203 | C9M | 0.8549 |
204 | 0A1 | 0.8532 |
205 | S8V | 0.8520 |
No: | Ligand | Similarity coefficient |
---|
This union binding pocket(no: 1) in the query (biounit: 1kgq.bio1) has 47 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 1kgq.bio1) has 47 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 1kgq.bio1) has 47 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 4) in the query (biounit: 1kgq.bio1) has 48 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 5) in the query (biounit: 1kgq.bio1) has 48 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 6) in the query (biounit: 1kgq.bio1) has 48 residues | |||
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No: | Leader PDB | Ligand | Sequence Similarity |