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- PDB : .ZIP | .CSV
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- Class : .ZIP | .CSV
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 32 families. | |||||
1 | 5NE2 | Ki = 84 pM | DGL | C5 H9 N O4 | C(CC(=O)O).... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 17 families. | |||||
1 | 5EOE | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
2 | 5EOO | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
3 | 3BFF | - | FPM | C12 H15 N O5 S | C[C@H]([C@.... |
4 | 5UJ3 | - | CE4 | C14 H15 N5 O6 S2 | CO/N=C(/c1.... |
5 | 5UJ4 | - | SFR | C12 H17 N O6 S | C[C@H]([C@.... |
6 | 6B68 | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
7 | 6B6F | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
8 | 6B69 | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
9 | 6B6A | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
10 | 4QB8 | - | 1TE | C16 H21 N3 O4 S2 | C[C@@H]1[C.... |
11 | 6B6C | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
12 | 6B6D | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
13 | 3NY4 | - | SMX | C18 H18 N6 O5 S2 | Cn1c(nnn1).... |
14 | 6B6E | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
15 | 6CYU | - | CE4 | C14 H15 N5 O6 S2 | CO/N=C(/c1.... |
16 | 5TWE | - | CAZ | C17 H19 N5 O7 S2 | CC(C)(C(=O.... |
17 | 4XXR | - | JSC | C22 H17 N2 O6 Ru S | CC1([C@@H].... |
18 | 3G31 | Ki = 1.3 mM | GF1 | C12 H15 N O4 | C[C@@H](C(.... |
19 | 3G34 | Ki = 1.1 mM | 1CE | C12 H12 N6 O S | C1CCc2c(c3.... |
20 | 3HLW | - | CE3 | C16 H17 N5 O7 S2 | CC(=O)OCC1.... |
21 | 3G30 | Ki = 3.1 mM | G30 | C11 H9 F2 N O3 | c1cc(c(cc1.... |
22 | 6CYQ | - | CE4 | C14 H15 N5 O6 S2 | CO/N=C(/c1.... |
23 | 3HVF | - | PNK | C16 H20 N2 O5 S | CC1([C@@H].... |
24 | 3G32 | Ki = 0.194 mM | 3G3 | C11 H9 N5 O2 | c1ccc2c(c1.... |
25 | 3G2Z | Ki = 4.4 mM | GZ2 | C7 H9 N5 O | C1CC(=CC(=.... |
26 | 6BU3 | Ki = 0.28 uM | 3GK | C16 H10 F3 N7 O | c1cc(cc(c1.... |
27 | 3G35 | Ki = 0.021 mM | F13 | C14 H10 F N5 O | c1cc(cc(c1.... |
28 | 5FQJ | - | 6NT | C6 H4 N4 O2 | c1cc2c(cc1.... |
29 | 5FQK | Kd = 15.8 uM | 6NT | C6 H4 N4 O2 | c1cc2c(cc1.... |
30 | 5NE2 | Ki = 84 pM | DGL | C5 H9 N O4 | C(CC(=O)O).... |
31 | 2ZD8 | - | MER | C17 H27 N3 O5 S | C[C@@H]1[C.... |
32 | 1VM1 | - | TAZ | C10 H12 N4 O5 S | C[C@@]1([C.... |
33 | 3MKE | - | CZ6 | C16 H25 B N4 O6 S | B1(O[C@H](.... |
34 | 4FH2 | - | 0RN | C8 H11 N O5 S | CC1([C@@H].... |
35 | 3SOI | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
36 | 2Y91 | - | 98J | C5 H8 O4 | C(CO)C(=O).... |
37 | 1PZP | Ki = 480 uM | FTA | C16 H13 N7 | c1ccc(cc1).... |
38 | 1PZO | Ki = 460 uM | CBT | C15 H13 Cl2 N5 | c1cc(ccc1C.... |
39 | 1NY0 | - | NBF | C14 H16 B N O4 | B(CNC(=O)c.... |
40 | 1NXY | - | SM2 | C14 H14 B N O5 S | B([C@H](c1.... |
41 | 3P98 | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
42 | 1W7F | - | ICT | C6 H8 O7 | C([C@@H]([.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | GGL | 1 | 1 |
2 | GLU | 1 | 1 |
3 | DGL | 1 | 1 |
4 | DGN | 0.62963 | 0.821429 |
5 | GLN | 0.62963 | 0.821429 |
6 | ONL | 0.586207 | 0.821429 |
7 | UN1 | 0.566667 | 0.96 |
8 | 11C | 0.566667 | 0.96 |
9 | HCS | 0.555556 | 0.714286 |
10 | NPI | 0.53125 | 0.923077 |
11 | HGA | 0.53125 | 0.666667 |
12 | HSE | 0.518519 | 0.758621 |
13 | DAB | 0.518519 | 0.666667 |
14 | MEQ | 0.515152 | 0.71875 |
15 | 3O3 | 0.513514 | 0.727273 |
16 | NVA | 0.5 | 0.740741 |
17 | API | 0.5 | 0.884615 |
18 | DAS | 0.481481 | 0.846154 |
19 | ASP | 0.481481 | 0.846154 |
20 | TNA | 0.463415 | 0.685714 |
21 | DBB | 0.461538 | 0.692308 |
22 | ABA | 0.461538 | 0.692308 |
23 | DSN | 0.461538 | 0.655172 |
24 | SER | 0.461538 | 0.655172 |
25 | RGP | 0.459459 | 0.648649 |
26 | ORN | 0.451613 | 0.689655 |
27 | HOZ | 0.451613 | 0.666667 |
28 | AE5 | 0.447368 | 0.727273 |
29 | DCY | 0.444444 | 0.642857 |
30 | C2N | 0.444444 | 0.666667 |
31 | CYS | 0.444444 | 0.642857 |
32 | NLE | 0.4375 | 0.689655 |
33 | 2HG | 0.433333 | 0.653846 |
34 | S2G | 0.433333 | 0.653846 |
35 | ASN | 0.428571 | 0.677419 |
36 | 26P | 0.428571 | 0.857143 |
37 | 3GC | 0.425 | 0.705882 |
38 | DLY | 0.424242 | 0.666667 |
39 | MED | 0.424242 | 0.625 |
40 | MET | 0.424242 | 0.625 |
41 | MSE | 0.424242 | 0.606061 |
42 | BIX | 0.418605 | 0.631579 |
43 | MF3 | 0.416667 | 0.625 |
44 | CBH | 0.414634 | 0.774194 |
45 | DHH | 0.411765 | 0.851852 |
46 | LYS | 0.411765 | 0.645161 |
47 | SHR | 0.409091 | 0.774194 |
48 | 2NP | 0.405405 | 0.71875 |
49 | AS2 | 0.4 | 0.84 |
50 | 5OY | 0.4 | 0.648649 |
51 | ONH | 0.4 | 0.611111 |
52 | 2JJ | 0.4 | 0.648649 |
53 | LEU | 0.4 | 0.642857 |
This union binding pocket(no: 1) in the query (biounit: 5ne2.bio1) has 10 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 1TID | ATP | None |
2 | 4H8N | NDP | 1.43885 |
3 | 4GYS | MLI | 1.43885 |
4 | 3G5S | FAD | 1.79856 |
5 | 4AR8 | IP8 GLY PRO ALA | 1.79856 |
6 | 3H78 | BE2 | 1.79856 |
7 | 2RCA | GLY | 2.15827 |
8 | 4OHU | 2TK | 2.15827 |
9 | 4OHU | NAD | 2.15827 |
10 | 1T7Q | COA | 2.15827 |
11 | 1T7Q | 152 | 2.15827 |
12 | 3OEN | GLU | 2.15827 |
13 | 5BVE | 4VG | 2.15827 |
14 | 5CGE | 51F | 2.16606 |
15 | 2IHK | CSF | 2.51799 |
16 | 4B7X | NAP | 2.51799 |
17 | 2AQX | ATP | 2.51799 |
18 | 5T79 | NDP | 2.51799 |
19 | 1NAA | 6FA | 2.51799 |
20 | 1QX4 | FAD | 2.55474 |
21 | 4ZFL | 4NK | 2.5641 |
22 | 1C96 | FLC | 2.8777 |
23 | 3PPM | JG1 | 2.8777 |
24 | 2RCU | BUJ | 2.8777 |
25 | 2YJP | CYS | 2.8777 |
26 | 4CP8 | MLI | 2.8777 |
27 | 5KF9 | ACO | 2.8777 |
28 | 2RC8 | DSN | 2.8777 |
29 | 3PC3 | P1T | 2.8777 |
30 | 4I4Z | 2NE | 2.8777 |
31 | 5O0B | 9FE | 3.08642 |
32 | 1JOC | ITP | 3.2 |
33 | 1YQS | BSA | 3.23741 |
34 | 2PI8 | NAG NAG NAG NAG NAG NAG | 3.23741 |
35 | 5GM9 | CBK | 3.28639 |
36 | 5GM9 | CBI | 3.28639 |
37 | 1NNU | TCT | 3.33333 |
38 | 1V0C | ACO | 3.46535 |
39 | 3C56 | PH4 | 3.58306 |
40 | 2WYA | HMG | 3.59712 |
41 | 1XPK | HMG | 3.59712 |
42 | 3Q9T | FAY | 3.59712 |
43 | 3VC3 | C6P | 3.59712 |
44 | 5M1T | C2E | 3.59712 |
45 | 3GBR | PRP | 3.59712 |
46 | 2DM6 | IMN | 3.95683 |
47 | 2DM6 | NAP | 3.95683 |
48 | 3KJD | 78P | 3.95683 |
49 | 3OTH | TYD | 3.95683 |
50 | 4KQR | VPP | 3.95683 |
51 | 1E3I | CXF | 3.95683 |
52 | 2EFX | NFA | 3.95683 |
53 | 4B2G | V1N | 3.95683 |
54 | 3OZ2 | FAD | 4.03023 |
55 | 2FLI | DX5 | 4.09091 |
56 | 3IHB | GLU | 4.31655 |
57 | 3NYQ | AMP | 4.31655 |
58 | 3NYQ | MCA | 4.31655 |
59 | 1Q19 | APC | 4.31655 |
60 | 5BRT | FAD | 4.31655 |
61 | 3HLF | SIM | 4.31655 |
62 | 3P3G | UKW | 4.31655 |
63 | 3P3G | 3P3 | 4.31655 |
64 | 4LS7 | 1X9 | 4.31655 |
65 | 4D42 | NAP | 4.67626 |
66 | 4D42 | W0I | 4.67626 |
67 | 5F2T | PLM | 5.03597 |
68 | 5J47 | 6JJ | 5.03597 |
69 | 4OKE | AMP | 5.35714 |
70 | 5F2K | OCA | 5.39568 |
71 | 5F2K | SAH | 5.39568 |
72 | 5K8B | PDG | 5.39568 |
73 | 4IWN | GEK | 5.7554 |
74 | 1L5J | TRA | 6.11511 |
75 | 1QF5 | GDP | 6.11511 |
76 | 1QF5 | RPL | 6.11511 |
77 | 1Q1Y | BB2 | 6.28272 |
78 | 5HWO | HMG | 6.47482 |
79 | 3EAU | NDP | 6.47482 |
80 | 3EAU | PDN | 6.47482 |
81 | 4JTA | NAP | 6.47482 |
82 | 3HUN | ZZ7 | 6.83453 |
83 | 4HSE | ADP | 6.83453 |
84 | 3VEH | 0GA | 6.83453 |
85 | 4I42 | 1HA | 7.01754 |
86 | 4JWX | 1N4 | 7.19424 |
87 | 4I06 | X8A | 8.16993 |
88 | 1GZF | ADP | 8.53081 |
89 | 1GZF | NAD | 8.53081 |
90 | 3WG6 | NDP | 8.99281 |
91 | 3PNL | ADP | 9.00474 |
92 | 4LRZ | ADP | 9.00474 |
93 | 3I7V | B4P | 9.70149 |
94 | 3GDN | FAD | 11.1511 |
95 | 3GDN | HBX | 11.1511 |
96 | 1XVB | 3BR | 12.5899 |
97 | 4K91 | SIN | 15.1079 |
98 | 3QLM | PLM | 15.3226 |
99 | 3ZLR | X0B | 18.3544 |
100 | 4WB7 | ATP | 30 |
This union binding pocket(no: 2) in the query (biounit: 5ne2.bio2) has 9 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 4EKQ | NPO | None |
2 | 3OJF | IMJ | 1.16732 |
3 | 3OJF | NDP | 1.16732 |
4 | 4JB1 | NAP | 1.79856 |
5 | 4DQL | FAD | 2.15827 |
6 | 3OZV | FAD | 2.51799 |
7 | 4M52 | FAD | 2.51799 |
8 | 4M52 | M52 | 2.51799 |
9 | 5W19 | 9TD | 2.51799 |
10 | 2A8X | FAD | 2.51799 |
11 | 6CEP | OXM | 2.8777 |
12 | 6CEP | NAD | 2.8777 |
13 | 5LU5 | M7P | 3.04569 |
14 | 1QG6 | NAD | 3.06513 |
15 | 5GZ6 | NDP | 3.23741 |
16 | 5GZ6 | 7C3 | 3.23741 |
17 | 5JY4 | ISC | 3.59712 |
18 | 2ZB3 | NDP | 3.59712 |
19 | 5JXZ | ISJ | 3.59712 |
20 | 5JXZ | ISC | 3.59712 |
21 | 6EXF | LYS | 3.95683 |
22 | 2FN1 | SAL | 4.31655 |
23 | 2B99 | RDL | 4.48718 |
24 | 3LSJ | COA PLM | 4.54545 |
25 | 3LSJ | PLM COA | 4.54545 |
26 | 1I2L | DCS | 4.67626 |
27 | 5LD8 | 6U5 | 5.03597 |
28 | 6IS0 | SAH | 5.03597 |
29 | 3V91 | UPG | 5.03597 |
30 | 4A0S | NAP | 6.47482 |
31 | 2PHN | GDP | 7.48031 |
32 | 5Z99 | SLB | 7.62887 |
33 | 6FHO | FAD | 7.76942 |
34 | 2VBA | P4T | 8.99281 |
35 | 1BZL | GCG | 8.99281 |
36 | 2H92 | C5P | 10.0457 |
37 | 3JYN | NDP | 10.4317 |
38 | 5W1E | PHB | 11.5108 |
39 | 3R75 | BEZ | 11.5108 |
40 | 5BUK | FAD | 11.8705 |