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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 | 1XNY | - | 1VU | C24 H40 N7 O17 P3 S | CCC(=O)SCC.... |
2 | 3IB9 | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 1XNY | - | 1VU | C24 H40 N7 O17 P3 S | CCC(=O)SCC.... |
2 | 3IB9 | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
3 | 6PK2 | - | ORJ | C16 H13 F N2 O3 S | CNC(=O)Cc1.... |
4 | 4G2R | Kd = 35.8 uM | H1L | C15 H11 Cl F3 N O4 | C[C@H](C(=.... |
5 | 6P7U | - | FTJ | C17 H13 Cl N2 O4 | C[C@H](C(=.... |
6 | 1ON3 | - | DXX | C4 H6 O4 | CC(C(=O)O).... |
7 | 1ON9 | - | MCA | C25 H40 N7 O19 P3 S | C[C@H](C(=.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | BTQ | 1 | 1 |
2 | BTN | 1 | 1 |
3 | SHM | 0.884615 | 1 |
4 | SNR | 0.807692 | 1 |
5 | BH7 | 0.734375 | 0.921569 |
6 | IMI | 0.644068 | 0.803922 |
7 | BTI | 0.62069 | 0.914894 |
8 | B1R | 0.6 | 0.632353 |
9 | BYT | 0.581081 | 0.87037 |
10 | 41M | 0.554054 | 0.830189 |
11 | BNI | 0.554054 | 0.656716 |
12 | B9P | 0.5 | 0.796296 |
13 | ZOF | 0.493333 | 0.833333 |
14 | LUV | 0.476744 | 0.745763 |
15 | NVZ | 0.457143 | 0.75 |
16 | LH3 | 0.455556 | 0.666667 |
17 | BSO | 0.454545 | 0.79661 |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 1VU | 1 | 1 |
2 | IVC | 0.903226 | 0.977273 |
3 | BCO | 0.903226 | 0.988636 |
4 | 3HC | 0.903226 | 0.977273 |
5 | 1HE | 0.888 | 0.945055 |
6 | MLC | 0.888 | 0.966292 |
7 | ACO | 0.885246 | 0.977528 |
8 | HGG | 0.88189 | 0.966292 |
9 | CAA | 0.880952 | 0.977273 |
10 | SCA | 0.874016 | 0.966292 |
11 | 3KK | 0.870968 | 0.988636 |
12 | COS | 0.868852 | 0.944444 |
13 | CAO | 0.868852 | 0.934066 |
14 | HXC | 0.868217 | 0.988764 |
15 | OXK | 0.864 | 0.966292 |
16 | FAQ | 0.860465 | 0.966292 |
17 | CO6 | 0.857143 | 0.988636 |
18 | CO8 | 0.854962 | 0.988764 |
19 | GRA | 0.853846 | 0.966292 |
20 | 2MC | 0.850394 | 0.945652 |
21 | DCC | 0.848485 | 0.988764 |
22 | MFK | 0.848485 | 0.988764 |
23 | UCC | 0.848485 | 0.988764 |
24 | MYA | 0.848485 | 0.988764 |
25 | ST9 | 0.848485 | 0.988764 |
26 | 5F9 | 0.848485 | 0.988764 |
27 | TGC | 0.847328 | 0.955556 |
28 | 0T1 | 0.844262 | 0.965909 |
29 | DCA | 0.842975 | 0.965909 |
30 | FYN | 0.84127 | 0.965909 |
31 | MCA | 0.837209 | 0.977528 |
32 | COO | 0.837209 | 0.966292 |
33 | CS8 | 0.835821 | 0.977778 |
34 | SOP | 0.834646 | 0.966292 |
35 | COK | 0.834646 | 0.944444 |
36 | YXS | 0.830769 | 0.896907 |
37 | MC4 | 0.830769 | 0.935484 |
38 | YXR | 0.830769 | 0.896907 |
39 | HDC | 0.82963 | 0.988764 |
40 | COA | 0.829268 | 0.965909 |
41 | CMC | 0.828125 | 0.944444 |
42 | KFV | 0.824427 | 0.90625 |
43 | COW | 0.824427 | 0.955556 |
44 | BYC | 0.824427 | 0.966292 |
45 | 1GZ | 0.824427 | 0.955556 |
46 | IRC | 0.824427 | 0.977273 |
47 | 30N | 0.824 | 0.885417 |
48 | BCA | 0.818182 | 0.955556 |
49 | A1S | 0.815385 | 0.944444 |
50 | ETB | 0.813008 | 0.911111 |
51 | AMX | 0.809524 | 0.954545 |
52 | YNC | 0.804348 | 0.955556 |
53 | SCO | 0.80315 | 0.94382 |
54 | CMX | 0.80315 | 0.94382 |
55 | 2CP | 0.80303 | 0.955556 |
56 | 1CZ | 0.8 | 0.955556 |
57 | 2NE | 0.8 | 0.945055 |
58 | COF | 0.796992 | 0.923913 |
59 | 2KQ | 0.796992 | 0.966667 |
60 | 3CP | 0.796992 | 0.944444 |
61 | FCX | 0.796875 | 0.913043 |
62 | FAM | 0.796875 | 0.923077 |
63 | CAJ | 0.793893 | 0.966292 |
64 | 4CA | 0.791045 | 0.934066 |
65 | HAX | 0.790698 | 0.923077 |
66 | 4KX | 0.789855 | 0.934783 |
67 | 8Z2 | 0.785714 | 0.977778 |
68 | MRS | 0.784173 | 0.988764 |
69 | MRR | 0.784173 | 0.988764 |
70 | WCA | 0.782609 | 0.945055 |
71 | SCD | 0.780303 | 0.94382 |
72 | MCD | 0.778626 | 0.944444 |
73 | CA6 | 0.778626 | 0.877551 |
74 | YZS | 0.778626 | 0.896907 |
75 | KGP | 0.778626 | 0.896907 |
76 | 0ET | 0.775362 | 0.966667 |
77 | KGJ | 0.774436 | 0.885417 |
78 | CIC | 0.773723 | 0.944444 |
79 | CCQ | 0.773723 | 0.945652 |
80 | NMX | 0.772727 | 0.875 |
81 | 4CO | 0.768116 | 0.934066 |
82 | 0FQ | 0.768116 | 0.944444 |
83 | J5H | 0.765957 | 0.966292 |
84 | DAK | 0.765957 | 0.934783 |
85 | NHM | 0.764286 | 0.966667 |
86 | NHW | 0.764286 | 0.966667 |
87 | UOQ | 0.764286 | 0.966667 |
88 | 01A | 0.76259 | 0.904255 |
89 | 1CV | 0.757143 | 0.966292 |
90 | SO5 | 0.755556 | 0.887755 |
91 | YE1 | 0.755556 | 0.933333 |
92 | LCV | 0.755556 | 0.887755 |
93 | HFQ | 0.746479 | 0.923913 |
94 | KGA | 0.744526 | 0.876289 |
95 | CA8 | 0.744526 | 0.877551 |
96 | F8G | 0.741497 | 0.925532 |
97 | 1HA | 0.739726 | 0.945055 |
98 | NHQ | 0.737931 | 0.955056 |
99 | UCA | 0.72549 | 0.966667 |
100 | S0N | 0.723404 | 0.923077 |
101 | 01K | 0.722973 | 0.966292 |
102 | 7L1 | 0.721804 | 0.977528 |
103 | COT | 0.718121 | 0.944444 |
104 | CA3 | 0.697368 | 0.944444 |
105 | CO7 | 0.692857 | 0.966292 |
106 | BUA COA | 0.692857 | 0.955056 |
107 | CA5 | 0.685897 | 0.904255 |
108 | N9V | 0.675862 | 0.934066 |
109 | RMW | 0.675159 | 0.945055 |
110 | COD | 0.671756 | 0.954545 |
111 | 93P | 0.670886 | 0.934066 |
112 | 6NA COA | 0.668966 | 0.955556 |
113 | 93M | 0.660494 | 0.934066 |
114 | MYR COA | 0.655405 | 0.955556 |
115 | DKA COA | 0.655405 | 0.955556 |
116 | DCR COA | 0.655405 | 0.955556 |
117 | DAO COA | 0.655405 | 0.955556 |
118 | EO3 COA | 0.655405 | 0.955556 |
119 | PLM COA | 0.655405 | 0.955556 |
120 | X90 COA | 0.655405 | 0.955556 |
121 | HMG | 0.653061 | 0.933333 |
122 | 5TW | 0.631579 | 0.925532 |
123 | 4BN | 0.631579 | 0.925532 |
124 | OXT | 0.629412 | 0.925532 |
125 | COA FLC | 0.625899 | 0.932584 |
126 | JBT | 0.60452 | 0.90625 |
127 | BSJ | 0.58046 | 0.913979 |
128 | ASP ASP ASP ILE NH2 CMC | 0.572289 | 0.923077 |
129 | PAP | 0.558333 | 0.784091 |
130 | PPS | 0.532258 | 0.729167 |
131 | MET VAL ASN ALA CMC | 0.522222 | 0.902174 |
132 | SFC | 0.518293 | 0.966667 |
133 | RFC | 0.518293 | 0.966667 |
134 | A3P | 0.508333 | 0.772727 |
135 | ACE SER ASP ALY THR NH2 COA | 0.508197 | 0.923077 |
136 | 0WD | 0.5 | 0.763441 |
137 | ACE MET LEU GLY PRO NH2 COA | 0.487047 | 0.902174 |
138 | 5AD NJS | 0.477012 | 0.904255 |
139 | PTJ | 0.449275 | 0.842697 |
140 | 3AM | 0.446281 | 0.761364 |
141 | PUA | 0.445161 | 0.793478 |
142 | A22 | 0.437037 | 0.786517 |
143 | A2D | 0.432 | 0.775281 |
144 | PAJ | 0.430657 | 0.853933 |
145 | HQG | 0.42963 | 0.786517 |
146 | 3OD | 0.428571 | 0.797753 |
147 | AGS | 0.427481 | 0.8 |
148 | ATR | 0.427481 | 0.772727 |
149 | 9BG | 0.424837 | 0.763441 |
150 | UBG | 0.424419 | 0.817204 |
151 | ADP | 0.421875 | 0.795455 |
152 | A2R | 0.419118 | 0.786517 |
153 | YLP | 0.418919 | 0.898876 |
154 | AN2 | 0.418605 | 0.786517 |
155 | 8LE | 0.41791 | 0.820225 |
156 | NA7 | 0.414286 | 0.829545 |
157 | OAD | 0.414286 | 0.797753 |
158 | BA3 | 0.414062 | 0.775281 |
159 | ATP | 0.412214 | 0.795455 |
160 | HEJ | 0.412214 | 0.795455 |
161 | B4P | 0.410853 | 0.775281 |
162 | AP5 | 0.410853 | 0.775281 |
163 | YLB | 0.410596 | 0.898876 |
164 | ADQ | 0.410072 | 0.777778 |
165 | 48N | 0.409396 | 0.802198 |
166 | APR | 0.409091 | 0.775281 |
167 | AQP | 0.409091 | 0.795455 |
168 | 5FA | 0.409091 | 0.795455 |
169 | AR6 | 0.409091 | 0.775281 |
170 | 2A5 | 0.409091 | 0.818182 |
171 | ME8 | 0.408451 | 0.815217 |
172 | APU | 0.407895 | 0.76087 |
173 | AT4 | 0.407692 | 0.808989 |
174 | JNT | 0.407143 | 0.818182 |
175 | F2R | 0.406452 | 0.836957 |
176 | QA7 | 0.405797 | 0.820225 |
177 | 8LQ | 0.405797 | 0.808989 |
178 | M33 | 0.40458 | 0.786517 |
179 | 9X8 | 0.404255 | 0.8 |
180 | NDP | 0.402597 | 0.763441 |
181 | SRP | 0.40146 | 0.808989 |
182 | ATP A A A | 0.4 | 0.744444 |
183 | ATP A | 0.4 | 0.744444 |
184 | ANP | 0.4 | 0.777778 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | DTB | 0.9754 |
2 | VHH | 0.9565 |
3 | D8I | 0.9028 |
4 | 0V7 | 0.8997 |
5 | IJ1 | 0.8987 |
6 | NRG | 0.8966 |
7 | ZIP | 0.8953 |
8 | WA2 | 0.8941 |
9 | IPL | 0.8935 |
10 | JKK | 0.8927 |
11 | ZEA | 0.8903 |
12 | 0V8 | 0.8900 |
13 | IJ4 | 0.8892 |
14 | G30 | 0.8875 |
15 | KWK | 0.8862 |
16 | 0OP | 0.8849 |
17 | ZEZ | 0.8848 |
18 | 8BD | 0.8846 |
19 | G3M | 0.8838 |
20 | 7HV | 0.8833 |
21 | ZYC | 0.8822 |
22 | P1J | 0.8789 |
23 | SN0 | 0.8787 |
24 | 0QA | 0.8784 |
25 | ALY | 0.8775 |
26 | 12R | 0.8773 |
27 | QUB | 0.8767 |
28 | 3IP | 0.8755 |
29 | 4TX | 0.8753 |
30 | F91 | 0.8752 |
31 | 1KJ | 0.8743 |
32 | 250 | 0.8734 |
33 | 0XR | 0.8733 |
34 | FY8 | 0.8727 |
35 | 4Z0 | 0.8725 |
36 | 3KJ | 0.8721 |
37 | 3D3 | 0.8707 |
38 | ASE | 0.8702 |
39 | HRG | 0.8701 |
40 | JCQ | 0.8700 |
41 | STL | 0.8699 |
42 | RE2 | 0.8692 |
43 | 8CV | 0.8680 |
44 | CWL | 0.8678 |
45 | IBP | 0.8673 |
46 | DNN | 0.8673 |
47 | EMU | 0.8670 |
48 | H35 | 0.8670 |
49 | IJ6 | 0.8661 |
50 | N18 | 0.8650 |
51 | FSA | 0.8636 |
52 | ZE7 | 0.8634 |
53 | HL6 | 0.8632 |
54 | KHP | 0.8624 |
55 | KAP | 0.8623 |
56 | C4E | 0.8621 |
57 | VIO | 0.8620 |
58 | 5ER | 0.8616 |
59 | 1UA | 0.8613 |
60 | DP6 | 0.8609 |
61 | LVP | 0.8609 |
62 | HPK | 0.8604 |
63 | D53 | 0.8600 |
64 | 4U7 | 0.8589 |
65 | FTK | 0.8582 |
66 | EXY | 0.8578 |
67 | 11X | 0.8578 |
68 | TG6 | 0.8555 |
69 | 2M7 | 0.8554 |
70 | 49Z | 0.8540 |
71 | ML1 | 0.8532 |
72 | YIP | 0.8528 |
No: | Ligand | Similarity coefficient |
---|
This union binding pocket(no: 1) in the query (biounit: 3ib9.bio1) has 7 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 3ib9.bio1) has 7 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 3ib9.bio1) has 7 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 4) in the query (biounit: 3ib9.bio1) has 6 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 5) in the query (biounit: 3ib9.bio1) has 6 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 6) in the query (biounit: 3ib9.bio1) has 6 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 7) in the query (biounit: 3ib9.bio2) has 7 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 8) in the query (biounit: 3ib9.bio2) has 6 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |