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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 1 families. | |||||
1 | 3B1P | - | NOS | C10 H12 N4 O5 | c1nc2c(n1[.... |
2 | 3B1Q | - | NOS | C10 H12 N4 O5 | c1nc2c(n1[.... |
3 | 3B1R | - | AMP MG | n/a | n/a |
4 | 3B1N | - | MZR | C9 H13 N3 O6 | c1nc(c(n1[.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 4 families. | |||||
1 | 4PVV | ic50 = 0.33 uM | HO4 | C13 H14 N4 O4 | C#Cc1cn(c2.... |
2 | 4O1G | - | AGS | C10 H16 N5 O12 P3 S | c1nc(c2c(n.... |
3 | 2PKK | - | 2FA | C10 H12 F N5 O4 | c1nc2c(nc(.... |
4 | 2PKM | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
5 | 2PKN | - | ACP | C11 H18 N5 O12 P3 | c1nc(c2c(n.... |
6 | 3B1P | - | NOS | C10 H12 N4 O5 | c1nc2c(n1[.... |
7 | 3B1Q | - | NOS | C10 H12 N4 O5 | c1nc2c(n1[.... |
8 | 3B1R | - | AMP MG | n/a | n/a |
9 | 3B1N | - | MZR | C9 H13 N3 O6 | c1nc(c(n1[.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | NOS | 1 | 1 |
2 | IMP | 0.724638 | 0.835616 |
3 | IDP | 0.675676 | 0.849315 |
4 | SNI | 0.646154 | 0.953846 |
5 | R7I | 0.620253 | 0.849315 |
6 | R5I | 0.620253 | 0.849315 |
7 | SIB | 0.604938 | 0.833333 |
8 | GMP | 0.549296 | 0.940298 |
9 | 6SW | 0.518519 | 0.819444 |
10 | DI | 0.463415 | 0.766234 |
11 | 13A | 0.453333 | 0.7625 |
12 | CFE | 0.447368 | 0.909091 |
13 | XTS | 0.445946 | 0.910448 |
14 | 5GP | 0.406977 | 0.813333 |
15 | G | 0.406977 | 0.813333 |
This union binding pocket(no: 1) in the query (biounit: 3b1q.bio2) has 40 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 4E3Q | PMP | 1.22699 |
2 | 1OFZ | FUC | 1.60256 |
3 | 4REP | FAD | 1.84049 |
4 | 3MA0 | XYP | 1.91693 |
5 | 5A0U | CHT | 2.45399 |
6 | 4ZNO | SUC | 2.45399 |
7 | 1F0X | FAD | 2.45399 |
8 | 3TTM | PUT | 2.76074 |
9 | 4XF6 | INS | 2.9304 |
10 | 4XF6 | ADP | 2.9304 |
11 | 4XF6 | LIP | 2.9304 |
12 | 4RW3 | IPD | 2.98013 |
13 | 6AMI | TRP | 3.06748 |
14 | 1KC7 | PPR | 3.06748 |
15 | 5A7V | BMA | 3.06748 |
16 | 5A7V | MAN | 3.06748 |
17 | 5YJS | SAL | 3.06748 |
18 | 3LL5 | IP8 | 3.21285 |
19 | 1CX9 | NHP | 3.35821 |
20 | 4AVB | CMP | 3.37423 |
21 | 4DBH | OXL | 3.47222 |
22 | 6FOG | OXL | 3.68098 |
23 | 1YFS | ALA | 3.68098 |
24 | 2CVQ | NDP | 3.68098 |
25 | 2Q1A | 2KT | 3.75427 |
26 | 6FMC | DUE | 3.79747 |
27 | 4WZ8 | 3W7 | 3.98773 |
28 | 5NUF | NAD | 3.98773 |
29 | 5NUE | NAD | 3.98773 |
30 | 4M1U | A2G MBG | 4.0404 |
31 | 1SDW | IYT | 4.14013 |
32 | 5A1T | NAI | 4.29448 |
33 | 5EOB | 5QQ | 4.38871 |
34 | 5OD2 | GLC | 4.60123 |
35 | 4WOE | 3S5 | 4.60123 |
36 | 1POT | SPD | 4.61538 |
37 | 4ZV1 | ARG | 4.72103 |
38 | 2TPL | HPP | 5.21472 |
39 | 4AML | GYU | 5.26316 |
40 | 3SCH | TB6 | 5.55556 |
41 | 1EI6 | PPF | 5.82822 |
42 | 1K4M | CIT | 6.10329 |
43 | 2HW1 | FRU | 6.37584 |
44 | 2EFX | NFA | 6.44172 |
45 | 5TVM | PUT | 6.46154 |
46 | 5O0J | GLC | 6.74847 |
47 | 4AT0 | FAD | 7.05521 |
48 | 4XZ3 | ACP | 7.05521 |
49 | 4RL4 | PPV | 7.07547 |
50 | 4GN8 | ASO | 7.35786 |
51 | 4B1M | FRU FRU | 7.56757 |
52 | 1UA4 | BGC | 7.66871 |
53 | 1UA4 | GLC | 7.66871 |
54 | 3K0T | BGC | 7.69231 |
55 | 1Y7P | RIP | 8.07175 |
56 | 3NC9 | TR3 | 8.28221 |
57 | 5XFV | FMN | 8.58896 |
58 | 1EZ4 | NAD | 9.1195 |
59 | 3O2K | DST | 9.5092 |
60 | 3CQD | ATP | 9.5092 |
61 | 2ZXI | FAD | 9.5092 |
62 | 2CM4 | RCL | 10 |
63 | 5X80 | SAL | 10 |
64 | 2EB5 | OXL | 10.1124 |
65 | 2ABS | ACP | 10.1227 |
66 | 5YSQ | INS | 10.1399 |
67 | 2BOS | GLA GAL | 10.2941 |
68 | 5O5Y | GLC | 10.4294 |
69 | 6CUZ | FEV | 12.2699 |
70 | 1RKD | ADP | 12.2977 |
71 | 1RKD | RIB | 12.2977 |
72 | 2VAR | KDF | 13.099 |
73 | 2VAR | KDG | 13.099 |
74 | 5IDB | MAN | 13.3803 |
75 | 5IDB | BMA | 13.3803 |
76 | 5FAW | CHT | 13.8037 |
77 | 4C5N | ACP | 14.4928 |
78 | 3OTX | AP5 | 14.7239 |
79 | 2I6A | 5I5 | 15.0307 |
80 | 2JG1 | TA6 | 15.6442 |
81 | 5EZU | MYR | 15.7303 |
82 | 2P7Q | GG6 | 16.5414 |
83 | 3LOO | B4P | 16.5644 |
84 | 1TD2 | PXL | 16.7247 |
85 | 4YRD | 3IT | 17.1779 |
86 | 4XDA | ADP | 31.3916 |
87 | 4XDA | RIB | 31.3916 |
88 | 1V1A | KDG | 34.3042 |
89 | 2C49 | ADN | 46.6887 |
This union binding pocket(no: 2) in the query (biounit: 3b1q.bio2) has 22 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 3B8X | G4M | 1.53374 |
2 | 3WG3 | A2G GAL NAG FUC | 1.68539 |
3 | 5XVG | 8FX | 1.70648 |
4 | 2DW7 | SRT | 1.84049 |
5 | 2Y0I | AKG | 1.84049 |
6 | 4B7E | OGA | 1.84049 |
7 | 3M3E | GAL A2G NPO | 1.86335 |
8 | 3MTX | PGT | 1.98676 |
9 | 5V3D | FCN | 2.06897 |
10 | 2FN1 | SAL | 2.14724 |
11 | 1M1B | SPV | 2.37288 |
12 | 3UXL | CFI | 2.45399 |
13 | 1YKD | CMP | 2.45399 |
14 | 1OKE | BOG | 2.45399 |
15 | 3RGA | LSB | 2.4735 |
16 | 1G42 | CP2 | 2.7027 |
17 | 2YFO | GAL | 2.76074 |
18 | 2YFO | GLA | 2.76074 |
19 | 4BA5 | PXG | 2.83224 |
20 | 3NW7 | LGV | 2.9316 |
21 | 5D3X | 4IP | 2.99401 |
22 | 3ZXE | PGZ | 3.00752 |
23 | 1Z45 | GAL | 3.06748 |
24 | 2BO4 | FLC | 3.06748 |
25 | 5DXT | 5H5 | 3.06748 |
26 | 6AM8 | PLT | 3.06748 |
27 | 3VV1 | GAL FUC | 3.125 |
28 | 3PG7 | PTY | 3.125 |
29 | 2HFK | E4H | 3.1348 |
30 | 5TQZ | GLC | 3.33333 |
31 | 2WT9 | NIO | 3.40426 |
32 | 5TBM | 79A | 3.47826 |
33 | 1LDN | NAD | 3.48101 |
34 | 4GNC | ASO | 3.67893 |
35 | 3HYW | DCQ | 3.68098 |
36 | 5HV0 | AKG | 3.68664 |
37 | 2YKL | NLD | 3.7037 |
38 | 2J9L | ATP | 3.78378 |
39 | 2P3V | SRT | 3.90625 |
40 | 6F7L | FAD | 3.98773 |
41 | 2CYC | TYR | 4 |
42 | 3HEE | R5P | 4.02685 |
43 | 3EEB | IHP | 4.30622 |
44 | 4WGF | HX2 | 4.39024 |
45 | 5LXB | 7A9 | 4.54545 |
46 | 2ZHL | NAG GAL GAL NAG | 4.72973 |
47 | 2W92 | NGT | 4.90798 |
48 | 1M3U | KPL | 4.92424 |
49 | 5W7B | MYR | 4.96454 |
50 | 2VQ5 | HBA | 4.97512 |
51 | 2GTF | P1R | 5 |
52 | 3ZGJ | RMN | 5.12129 |
53 | 5EO8 | TFU | 5.14469 |
54 | 1I7Q | BEZ | 5.18135 |
55 | 6FA4 | D1W | 5.20231 |
56 | 5XQW | 8EU | 5.21327 |
57 | 4YVN | EBS | 5.21472 |
58 | 2R5V | HHH | 5.21472 |
59 | 1P0Z | FLC | 5.34351 |
60 | 2ET1 | GLV | 5.47264 |
61 | 1SO0 | GAL | 5.52326 |
62 | 4JGP | PYR | 5.52995 |
63 | 3NZ1 | 3NY | 5.74713 |
64 | 5IH9 | 6BF | 5.82822 |
65 | 1NKI | PPF | 5.92593 |
66 | 3EW2 | BTN | 5.92593 |
67 | 1A78 | TDG | 5.97015 |
68 | 5FYR | INS | 6.04027 |
69 | 4H6B | 10Y | 6.15385 |
70 | 1V6A | TRE | 6.74847 |
71 | 1SMR | PIV HIS PRO PHE HIS LPL TYR TYR SER | 7.05521 |
72 | 6CEP | OXM | 7.05521 |
73 | 6CEP | NAD | 7.05521 |
74 | 5ERM | 210 | 7.36196 |
75 | 4W6Z | ETF | 7.4928 |
76 | 2HO2 | PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU | 7.89474 |
77 | 5IXH | OTP | 8.07453 |
78 | 4CNO | 9PY | 8.33333 |
79 | 3T7V | MD0 | 8.58896 |
80 | 2X34 | UQ8 | 8.83978 |
81 | 2X32 | OTP | 8.93855 |
82 | 5NXX | 3Q7 | 9.32836 |
83 | 2CHT | TSA | 9.44882 |
84 | 4FHT | DHB | 9.55414 |
85 | 3CXO | 3LR | 10.1227 |
86 | 3CXO | 1N5 | 10.1227 |
87 | 4JH6 | FCN | 10.1449 |
88 | 1IIU | RTL | 10.3448 |
89 | 2QL9 | CIT | 10.4046 |
90 | 5JSP | DQY | 10.4478 |
91 | 4K7O | EKZ | 11.3095 |
92 | 3E85 | BSU | 11.3924 |
93 | 3WUD | GLC GAL | 11.7647 |
94 | 2HKA | C3S | 12.3077 |
95 | 1SLT | NDG GAL | 12.6866 |
96 | 1I82 | BGC BGC | 12.6984 |
97 | 4D1J | DGJ | 12.8834 |
98 | 1QIN | GIP | 13.1148 |
99 | 5GP0 | GPP | 13.4228 |
100 | 2HZQ | STR | 14.9425 |
101 | 4CCO | OGA | 20 |
102 | 4YLZ | LAT NAG GAL | 33.9869 |
This union binding pocket(no: 3) in the query (biounit: 3b1q.bio1) has 43 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 3BOF | HCS | 1.53374 |
2 | 4D52 | GIV | 1.5873 |
3 | 4D4U | FUC NDG GAL FUC | 1.5873 |
4 | 4D4U | FUC | 1.5873 |
5 | 1XIM | XYL | 1.84049 |
6 | 4LAX | FK5 | 1.85874 |
7 | 1Y9Q | MED | 2.08333 |
8 | 2BIF | SIN | 2.14724 |
9 | 1SQI | 869 | 2.14724 |
10 | 4Z3E | GAL NGA GLA BGC GAL | 2.52525 |
11 | 6FOF | LAT | 2.55102 |
12 | 5TH5 | MET | 2.6616 |
13 | 4CCK | OGA | 2.76074 |
14 | 5DGR | GCS | 2.76074 |
15 | 5FU3 | BGC BGC BGC | 2.83019 |
16 | 3GL0 | HXX | 3.4384 |
17 | 2HZY | DHJ | 3.56295 |
18 | 4PTN | GXV | 3.68098 |
19 | 5L9V | OGA | 3.96825 |
20 | 3PIJ | FRU | 3.98773 |
21 | 1O9P | MLA | 3.98773 |
22 | 1H5S | TMP | 4.09556 |
23 | 3SAO | NKN | 4.375 |
24 | 3WUC | GLC GAL | 4.37956 |
25 | 1NYW | DAU | 4.56853 |
26 | 1KJ1 | MAN | 4.58716 |
27 | 4QM9 | CYS | 4.62428 |
28 | 4U0W | 16G | 4.87805 |
29 | 2HJR | CIT | 4.90798 |
30 | 5WGC | AFY | 4.90798 |
31 | 5C9P | FUC | 4.90798 |
32 | 5C5T | AKG | 5.26316 |
33 | 4WVW | SLT | 5.55556 |
34 | 5NFB | 8VT | 5.68182 |
35 | 2GUD | BMA | 5.7377 |
36 | 1Q6I | FK5 | 5.80357 |
37 | 4LIT | AKG | 5.82822 |
38 | 4QCK | ASD | 6.13497 |
39 | 4H6B | 10X | 6.15385 |
40 | 5KEW | 6SB | 6.38298 |
41 | 1UNB | AKG | 6.43087 |
42 | 1UNB | PN1 | 6.43087 |
43 | 5T7I | LAT NAG GAL | 6.45161 |
44 | 3PH4 | AOS | 6.50888 |
45 | 1FTH | A3P | 6.55738 |
46 | 5DEQ | ARA | 6.57895 |
47 | 4MUS | LY0 | 6.63507 |
48 | 3I8T | LBT | 6.70732 |
49 | 1SR9 | KIV | 6.74847 |
50 | 1QFT | HSM | 6.85714 |
51 | 3ZW2 | NAG GAL FUC | 6.89655 |
52 | 2YMZ | LAT | 6.92308 |
53 | 5HUA | FK5 | 6.95652 |
54 | 1T36 | ORN | 7.05521 |
55 | 2ZSC | BTN | 7.0922 |
56 | 4GC1 | MAN MAN | 7.6087 |
57 | 4ZSI | GLP | 8.18713 |
58 | 5GLT | BGC GAL NAG GAL | 8.4507 |
59 | 1IND | EOT | 8.84956 |
60 | 4QDF | 30Q | 8.89571 |
61 | 5BTX | CMP | 8.90411 |
62 | 6B9R | 2HE | 9.20245 |
63 | 2WCV | FUC | 9.28571 |
64 | 1I06 | TZL | 9.44444 |
65 | 4GGZ | BTN | 9.56522 |
66 | 1PVN | MZP | 9.81595 |
67 | 3O94 | NCA | 9.95261 |
68 | 4OIT | MAN | 10.6195 |
69 | 5TKL | G3H | 10.7362 |
70 | 2Z77 | HE7 | 10.7914 |
71 | 5DG2 | GAL GLC | 11.1111 |
72 | 4HN1 | TYD | 11.9403 |
73 | 1W6P | NDG GAL | 11.9403 |
74 | 4MA6 | 28E | 12.1019 |
75 | 5NLD | LBT | 12.9496 |
76 | 6FXR | AKG | 13.1902 |
77 | 4CCN | OGA | 17.1429 |
78 | 4K6B | GLU | 17.3913 |
This union binding pocket(no: 4) in the query (biounit: 3b1q.bio1) has 60 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 4LED | XXR | 1.86567 |
2 | 5WS9 | ATP | 2.14724 |
3 | 1WOQ | BGC | 2.24719 |
4 | 3WV6 | GAL BGC | 4.05405 |
5 | 1K7U | NAG NAG | 4.30108 |
6 | 4IRX | INS | 5.06757 |
7 | 1ZZ7 | S0H | 5.55556 |
8 | 3NV3 | GAL NAG MAN | 7.97101 |
9 | 2BOS | GLA GAL GLC | 10.2941 |
10 | 2Z77 | NCA | 10.7914 |
11 | 4OFG | PCG | 13.1944 |
This union binding pocket(no: 5) in the query (biounit: 3b1q.bio3) has 21 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 5OES | ADP | 1.53374 |
2 | 4LAY | I63 | 1.78571 |
3 | 2XUM | OGA | 1.84049 |
4 | 4M3P | HCS | 1.97044 |
5 | 3S5W | ONH | 2.45399 |
6 | 4FHD | EEM | 2.45399 |
7 | 4FHD | 0TT | 2.45399 |
8 | 1Y0G | 8PP | 2.6178 |
9 | 5BVE | 4VG | 3.06748 |
10 | 3KV5 | OGA | 3.06748 |
11 | 6C4A | PYR | 3.06748 |
12 | 2BOY | BHO | 3.14961 |
13 | 5HSA | FAS | 3.37423 |
14 | 2G50 | PYR | 3.37423 |
15 | 4MDH | NAD | 3.59281 |
16 | 5ZM4 | AKG | 3.59477 |
17 | 3H22 | B53 | 4.0404 |
18 | 5IXG | OTP | 4.14201 |
19 | 1GPJ | CIT | 4.60123 |
20 | 5Y02 | MXN | 5.60748 |
21 | 2CFC | KPC | 6 |
22 | 3PGU | OLA | 6.44172 |
23 | 3U6W | KIV | 6.74847 |
24 | 4Z28 | BTN | 7.46269 |
25 | 1U18 | HSM | 7.56757 |
26 | 6GIN | IR2 | 8.63787 |
27 | 1ULE | GLA GAL NAG | 9.33333 |
28 | 2VEG | PMM | 9.87261 |
29 | 4Y24 | TD2 | 10.3896 |
30 | 4OUE | IPT | 13.8037 |
31 | 1QNR | MAB | 17.1779 |
This union binding pocket(no: 6) in the query (biounit: 3b1q.bio3) has 20 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 3KA2 | 2NC | 1.47783 |
2 | 3FSM | 2NC | 1.47783 |
3 | 4M52 | M52 | 1.53374 |
4 | 3RI1 | 3RH | 1.59744 |
5 | 1H2K | OGA | 1.84049 |
6 | 3ALT | MLB | 2.54777 |
7 | 4NW6 | 2NS | 2.78638 |
8 | 4XYM | COA | 3.01724 |
9 | 3K4Z | CBI | 3.11419 |
10 | 4MNS | 2AX | 3.14465 |
11 | 4RYV | ZEA | 3.22581 |
12 | 1OLM | VTQ | 3.37423 |
13 | 2XSB | GDL | 3.37423 |
14 | 1REQ | DCA | 3.68098 |
15 | 6BE3 | NAG | 3.68664 |
16 | 1I7E | IBS | 3.77358 |
17 | 1H2M | OGA | 3.84615 |
18 | 5A5W | GUO | 3.95257 |
19 | 4OMJ | 2TX | 3.95683 |
20 | 2C6Q | NDP | 4.60123 |
21 | 1CZA | G6P | 4.90798 |
22 | 4FXQ | G9L | 5.82822 |
23 | 1IDA | 0PO | 6.06061 |
24 | 2PTR | 2SA | 6.44172 |
25 | 2VPN | 4CS | 7.27848 |
26 | 2R4J | FAD | 7.36196 |
27 | 2R4J | 13P | 7.36196 |
28 | 3C3N | FMN | 8.01282 |
29 | 3I51 | 45C | 8.51852 |
30 | 1RM6 | PCD | 8.69565 |
31 | 5N2D | 8J8 | 9.02778 |
32 | 1ERB | ETR | 9.83607 |
33 | 5N0L | ILE | 19.4969 |