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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 5 families. | |||||
1 | 4K4C | Ki = 65 uM | 0FQ | C29 H42 N7 O17 P3 S | CC(C)(CO[P.... |
2 | 4K4D | Ki = 5.9 uM | HFQ | C29 H42 N7 O19 P3 S | CC(C)(CO[P.... |
3 | 4K4B | Ki = 12.2 uM | UOQ | C32 H56 N7 O17 P3 S | CCCCCCCCCC.... |
4 | 4K49 | Ki = 2.5 uM | HFQ | C29 H42 N7 O19 P3 S | CC(C)(CO[P.... |
5 | 4K4A | Ki = 7.8 uM | 0FQ | C29 H42 N7 O17 P3 S | CC(C)(CO[P.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 5 families. | |||||
1 | 4K4C | Ki = 65 uM | 0FQ | C29 H42 N7 O17 P3 S | CC(C)(CO[P.... |
2 | 4K4D | Ki = 5.9 uM | HFQ | C29 H42 N7 O19 P3 S | CC(C)(CO[P.... |
3 | 4K4B | Ki = 12.2 uM | UOQ | C32 H56 N7 O17 P3 S | CCCCCCCCCC.... |
4 | 4K49 | Ki = 2.5 uM | HFQ | C29 H42 N7 O19 P3 S | CC(C)(CO[P.... |
5 | 4K4A | Ki = 7.8 uM | 0FQ | C29 H42 N7 O17 P3 S | CC(C)(CO[P.... |
6 | 4M20 | - | COA | C21 H36 N7 O16 P3 S | CC(C)(CO[P.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | HFQ | 1 | 1 |
2 | SOP | 0.843284 | 0.955556 |
3 | 4CO | 0.829787 | 0.988764 |
4 | CMC | 0.823529 | 0.955556 |
5 | 01A | 0.811189 | 0.935484 |
6 | 0FQ | 0.804196 | 0.977528 |
7 | COF | 0.794326 | 0.934783 |
8 | COS | 0.792593 | 0.934066 |
9 | CAO | 0.792593 | 0.923913 |
10 | ACO | 0.781022 | 0.923913 |
11 | 4CA | 0.776224 | 0.988764 |
12 | UOQ | 0.77551 | 0.934783 |
13 | NHM | 0.77551 | 0.934783 |
14 | NHW | 0.77551 | 0.934783 |
15 | A1S | 0.77305 | 0.955556 |
16 | 2CP | 0.762238 | 0.945055 |
17 | CO6 | 0.758865 | 0.934066 |
18 | 0T1 | 0.757353 | 0.933333 |
19 | 3KK | 0.757143 | 0.934066 |
20 | FYN | 0.757143 | 0.955056 |
21 | 3CP | 0.756944 | 0.955556 |
22 | OXK | 0.751773 | 0.934066 |
23 | COK | 0.751773 | 0.934066 |
24 | BCA | 0.751724 | 0.966667 |
25 | MC4 | 0.75 | 0.885417 |
26 | 2NE | 0.748299 | 0.977778 |
27 | CIC | 0.748299 | 0.955556 |
28 | BCO | 0.748252 | 0.934066 |
29 | 1VU | 0.746479 | 0.923913 |
30 | COA | 0.744526 | 0.955056 |
31 | DCA | 0.742647 | 0.912088 |
32 | 2MC | 0.741259 | 0.894737 |
33 | 30N | 0.741007 | 0.876289 |
34 | 0ET | 0.738255 | 0.934783 |
35 | 3HC | 0.736111 | 0.944444 |
36 | MLC | 0.736111 | 0.934066 |
37 | 1HE | 0.736111 | 0.934783 |
38 | IVC | 0.736111 | 0.944444 |
39 | CS8 | 0.733333 | 0.924731 |
40 | COW | 0.732877 | 0.966667 |
41 | IRC | 0.732877 | 0.944444 |
42 | CAA | 0.731034 | 0.944444 |
43 | MCA | 0.731034 | 0.923913 |
44 | COO | 0.731034 | 0.934066 |
45 | ETB | 0.729927 | 0.880435 |
46 | TGC | 0.72973 | 0.945055 |
47 | AMX | 0.728571 | 0.94382 |
48 | NHQ | 0.727273 | 0.966292 |
49 | SCA | 0.726027 | 0.934066 |
50 | SCO | 0.723404 | 0.933333 |
51 | CMX | 0.723404 | 0.933333 |
52 | HXC | 0.722973 | 0.913979 |
53 | 1GZ | 0.721088 | 0.923913 |
54 | HGG | 0.721088 | 0.934066 |
55 | 2KQ | 0.721088 | 0.913979 |
56 | BYC | 0.721088 | 0.955556 |
57 | FAM | 0.71831 | 0.913043 |
58 | FCX | 0.71831 | 0.903226 |
59 | FAQ | 0.716216 | 0.955556 |
60 | MCD | 0.715278 | 0.913043 |
61 | 01K | 0.713376 | 0.955556 |
62 | CO8 | 0.713333 | 0.913979 |
63 | HAX | 0.713287 | 0.913043 |
64 | GRA | 0.711409 | 0.934066 |
65 | WCA | 0.710526 | 0.956044 |
66 | COT | 0.708861 | 0.977528 |
67 | UCC | 0.708609 | 0.913979 |
68 | 5F9 | 0.708609 | 0.913979 |
69 | ST9 | 0.708609 | 0.913979 |
70 | MFK | 0.708609 | 0.913979 |
71 | MYA | 0.708609 | 0.913979 |
72 | DCC | 0.708609 | 0.913979 |
73 | YE1 | 0.707483 | 0.966292 |
74 | HDC | 0.705882 | 0.913979 |
75 | SCD | 0.705479 | 0.933333 |
76 | CA6 | 0.703448 | 0.868687 |
77 | 1CZ | 0.701987 | 0.923913 |
78 | S0N | 0.701987 | 0.955556 |
79 | NMX | 0.69863 | 0.865979 |
80 | 4KX | 0.694805 | 0.924731 |
81 | CAJ | 0.693878 | 0.913043 |
82 | MRR | 0.690323 | 0.913979 |
83 | MRS | 0.690323 | 0.913979 |
84 | 1CV | 0.688312 | 0.934066 |
85 | 1HA | 0.685535 | 0.977778 |
86 | 8Z2 | 0.681529 | 0.904255 |
87 | CA5 | 0.678788 | 0.935484 |
88 | CA8 | 0.675497 | 0.868687 |
89 | YNC | 0.675159 | 0.923913 |
90 | DAK | 0.675159 | 0.945652 |
91 | CA3 | 0.668712 | 0.977528 |
92 | F8G | 0.666667 | 0.895833 |
93 | 93M | 0.654971 | 0.966667 |
94 | 7L1 | 0.653061 | 0.923913 |
95 | 93P | 0.64497 | 0.966667 |
96 | CCQ | 0.636943 | 0.914894 |
97 | CO7 | 0.619355 | 0.934066 |
98 | UCA | 0.616279 | 0.934783 |
99 | COD | 0.606897 | 0.94382 |
100 | 5TW | 0.592391 | 0.895833 |
101 | 4BN | 0.592391 | 0.895833 |
102 | OXT | 0.581522 | 0.915789 |
103 | ASP ASP ASP ILE CMC NH2 | 0.553672 | 0.913043 |
104 | JBT | 0.552083 | 0.896907 |
105 | BSJ | 0.545455 | 0.945652 |
106 | PLM COA | 0.541667 | 0.882979 |
107 | COA PLM | 0.541667 | 0.882979 |
108 | HMG | 0.538922 | 0.902174 |
109 | ACE SER ASP ALY THR NH2 COA | 0.502591 | 0.913043 |
110 | PAP | 0.5 | 0.775281 |
111 | PPS | 0.467626 | 0.721649 |
112 | SFC | 0.461111 | 0.934783 |
113 | RFC | 0.461111 | 0.934783 |
114 | 191 | 0.459302 | 0.85 |
115 | A3P | 0.455224 | 0.764045 |
116 | 0WD | 0.447205 | 0.774194 |
117 | PUA | 0.408284 | 0.804348 |
118 | PTJ | 0.407895 | 0.833333 |
119 | A22 | 0.405405 | 0.797753 |
120 | PAJ | 0.4 | 0.844444 |
121 | 3AM | 0.4 | 0.752809 |
This union binding pocket(no: 1) in the query (biounit: 4k49.bio1) has 67 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 2CYE | COA | None |
2 | 4YEF | 4CQ | None |
3 | 1LR8 | IHS | None |
4 | 1PN4 | HDC | None |
5 | 1PTR | PRB | None |
6 | 1Z0N | BCD | None |
7 | 3I7V | B4P | None |
8 | 1TUK | PGM | None |
9 | 4IEN | COA | None |
10 | 3IP8 | B85 | None |
11 | 3KPE | TM3 | None |
12 | 4EKQ | NPO | None |
13 | 1VC9 | ATP | None |
14 | 1L7N | ALF | None |
15 | 1L7N | AF3 | None |
16 | 3DAK | ANP | None |
17 | 4K55 | H6P | None |
18 | 1JOC | ITP | None |
19 | 4YEE | 4CQ | None |
20 | 3NFD | COA | None |
21 | 3LQV | ADE | None |
22 | 3EW2 | BTN | None |
23 | 5JBX | MLI | 1.47059 |
24 | 5G3R | 89A | 1.47059 |
25 | 1A5Z | FBP | 1.5674 |
26 | 5FDZ | 5X0 | 1.68067 |
27 | 5ML0 | P2L | 1.81818 |
28 | 4MZQ | 1VU | 2.20588 |
29 | 1IZC | PYR | 2.20588 |
30 | 5LVP | ATP | 2.20588 |
31 | 3GD8 | GOL | 2.20588 |
32 | 3JRS | A8S | 2.20588 |
33 | 1GYY | FHC | 2.63158 |
34 | 2G30 | ALA ALA PHE | 2.94118 |
35 | 1O9U | ADZ | 2.94118 |
36 | 4IA6 | EIC | 2.94118 |
37 | 1NE7 | 16G | 2.94118 |
38 | 2WEL | K88 | 2.94118 |
39 | 2V7O | DRN | 2.94118 |
40 | 1KQR | MNA | 2.94118 |
41 | 2VSS | V55 | 2.94118 |
42 | 2VN9 | GVD | 2.94118 |
43 | 1EHH | NAG NAG NAG | 3.37079 |
44 | 5U6V | 7WY | 3.63636 |
45 | 2Z49 | AMG | 3.67647 |
46 | 2Z48 | A2G | 3.67647 |
47 | 6EK3 | OUL | 3.67647 |
48 | 5NCB | JZ3 | 3.67647 |
49 | 5NC1 | NAG | 3.67647 |
50 | 2Z48 | NGA | 3.67647 |
51 | 4CT7 | TRP | 3.67647 |
52 | 3TD3 | GLY | 4.06504 |
53 | 4KBA | 1QM | 4.41176 |
54 | 1LVW | TYD | 4.41176 |
55 | 5E5U | 1PS | 4.41176 |
56 | 2W9S | TOP | 4.41176 |
57 | 1ELI | PYC | 4.41176 |
58 | 1C3V | PDC | 4.41176 |
59 | 6G47 | SIA | 4.41176 |
60 | 3GFS | FMN | 4.41176 |
61 | 3EZ2 | ADP | 4.41176 |
62 | 4HZO | COA | 5.14706 |
63 | 3KV8 | FAH | 5.14706 |
64 | 6GSG | RCO | 5.14706 |
65 | 4OUJ | LBT | 5.14706 |
66 | 2GJ5 | VD3 | 5.14706 |
67 | 5WSY | 7UC | 5.14706 |
68 | 2OI2 | DP6 | 5.14706 |
69 | 1C1X | HFA | 5.14706 |
70 | 4RF7 | ARG | 5.14706 |
71 | 1KC7 | PPR | 5.14706 |
72 | 2ZV2 | 609 | 5.14706 |
73 | 5C9P | FUC | 5.14706 |
74 | 4XH0 | ADP | 5.14706 |
75 | 1I0B | PEL | 5.14706 |
76 | 5NJI | 8Z2 | 5.88235 |
77 | 1MJT | ITU | 5.88235 |
78 | 1H5R | THM | 5.88235 |
79 | 1H5S | TMP | 5.88235 |
80 | 4LO2 | GAL BGC | 5.88235 |
81 | 4CL6 | 7SB | 5.88235 |
82 | 1J84 | BGC BGC BGC BGC | 5.88235 |
83 | 5YW5 | ADE | 5.88235 |
84 | 3KDM | TES | 5.88235 |
85 | 2R0D | 4IP | 5.88235 |
86 | 1IZO | PAM | 5.88235 |
87 | 2R09 | 4IP | 5.88235 |
88 | 1WDA | BAG | 5.88235 |
89 | 4KAX | 4IP | 5.88235 |
90 | 1MJT | NAD | 5.88235 |
91 | 3GDN | MXN | 5.88235 |
92 | 2PTM | CMP | 5.88235 |
93 | 5HVJ | ANP | 5.88235 |
94 | 6D6Y | SAH | 5.88235 |
95 | 1FHX | 4IP | 6.20155 |
96 | 4CS9 | AMP | 6.61765 |
97 | 4U8P | UDP | 6.61765 |
98 | 4M6T | SAM | 6.61765 |
99 | 5FQK | 6NT | 6.61765 |
100 | 2YYE | APC | 6.61765 |
101 | 1U25 | IHS | 6.61765 |
102 | 2QLU | ADE | 6.61765 |
103 | 3AKI | AH8 | 7.35294 |
104 | 1H3F | TYE | 7.35294 |
105 | 5FBK | TCR | 7.35294 |
106 | 1ZDQ | MSM | 7.7381 |
107 | 5FH7 | 5XL | 8.06452 |
108 | 5FCF | GLY GLY GLY | 8.08823 |
109 | 3H11 | ALA ILE GLU THR ASA | 8.08823 |
110 | 5T8U | LPA | 8.08823 |
111 | 1FAO | 4IP | 8.73016 |
112 | 1ZGS | XMM | 8.82353 |
113 | 4LIK | CIT | 8.82353 |
114 | 5DMM | HCS | 8.82353 |
115 | 1ON3 | DXX | 8.82353 |
116 | 4DO1 | ANN | 8.82353 |
117 | 1WAP | TRP | 9.33333 |
118 | 3E7S | AT2 | 9.55882 |
119 | 2EB5 | OXL | 9.55882 |
120 | 2WDQ | TEO | 9.56522 |
121 | 4R4U | COA | 10.2941 |
122 | 2BHW | NEX | 10.2941 |
123 | 2CXG | GLC GLC | 10.2941 |
124 | 1F6D | UDP | 10.2941 |
125 | 5UPK | ANP | 10.2941 |
126 | 4CQK | PIO | 10.6383 |
127 | 1ULM | NAG NAG NAG | 10.9756 |
128 | 4DC2 | ADE | 11.0294 |
129 | 4N2R | AHR | 11.7647 |
130 | 3AB4 | THR | 11.7647 |
131 | 1XPJ | TLA | 11.9048 |
132 | 4O08 | PO6 | 12.5 |
133 | 3NJQ | NJQ | 12.5 |
134 | 6E1Q | CFA | 12.5 |
135 | 2NVK | NAP | 12.5 |
136 | 2V1O | COA | 12.5 |
137 | 1RV1 | IMZ | 12.9412 |
138 | 3HQP | OXL | 13.2353 |
139 | 4GAH | 0ET | 13.9706 |
140 | 4L80 | OXL | 13.9706 |
141 | 5OF1 | SAL | 14.7059 |
142 | 1VPM | COA | 15.4412 |
143 | 5OSW | DIU | 15.4412 |
144 | 4UP5 | 94W | 17.1717 |
145 | 3UKR | CKH | 17.6471 |
146 | 2I74 | MAN MAN MAN MAN | 17.6471 |
147 | 1WN3 | HXC | 18.3824 |
148 | 3KLL | MAL | 18.3824 |
149 | 1JT2 | FER | 19.1176 |
150 | 3F5O | UOC COA | 22.0588 |
151 | 2H88 | TEO | 25 |
152 | 4C2W | ANP | 28.8462 |
153 | 5HMC | 5NE | 37.5 |
154 | 4ZRB | COA | 38.2353 |
155 | 3R35 | 4CO | 41.9118 |
This union binding pocket(no: 2) in the query (biounit: 4k49.bio1) has 57 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 4WGF | HX2 | None |
2 | 3PTG | 932 | 1.47059 |
3 | 3LKF | PC | 1.47059 |
4 | 5MLJ | 9ST | 1.78571 |
5 | 5X80 | SAL | 2.94118 |
6 | 5L4R | CPT | 3.67647 |
7 | 1SC3 | MLI | 3.67647 |
8 | 3WWX | DIA | 4.41176 |
9 | 4XFM | THE | 4.41176 |
10 | 3CTY | FAD | 4.41176 |
11 | 2F2U | M77 | 4.41176 |
12 | 4ISS | TAR | 5.14706 |
13 | 4M1U | A2G MBG | 5.14706 |
14 | 1BW9 | PPY | 5.14706 |
15 | 4XMF | HSM | 5.88235 |
16 | 3AQT | RCO | 5.88235 |
17 | 2GKS | ADP | 5.88235 |
18 | 1ZPD | CIT | 5.88235 |
19 | 3B9Z | CO2 | 6.61765 |
20 | 3CF6 | SP1 | 7.35294 |
21 | 5V3Y | 5V8 | 8.08823 |
22 | 5L8L | ADP | 9.40171 |
23 | 5WXU | FLC | 9.55882 |
24 | 1KNM | LAT | 10.7692 |
25 | 5VE5 | GSH | 11.7647 |
26 | 5LX9 | OLB | 12.5 |
27 | 3BJK | CIT | 12.5 |
28 | 6H8S | FSZ | 12.5 |
29 | 2F2H | XTG | 13.9706 |
30 | 1VBO | MAN MAN MAN | 14.7059 |
31 | 6MJ7 | ARG | 16.3636 |
32 | 5KBZ | 3B2 | 16.9118 |
This union binding pocket(no: 3) in the query (biounit: 4k49.bio2) has 64 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 3AJ4 | SEP | None |
2 | 2BS5 | BGC GAL FUC | None |
3 | 4GN8 | ASO | 2.20588 |
4 | 3W9K | MYR | 2.20588 |
5 | 5YRM | BGC GLC | 2.20588 |
6 | 4B4Q | A2G GAL NAG FUC GAL GLC | 2.94118 |
7 | 1JPA | ANP | 3.67647 |
8 | 5OM2 | DXT | 3.67647 |
9 | 1T5C | ADP | 3.67647 |
10 | 5E5U | MLI | 4.41176 |
11 | 4ARE | FLC | 4.41176 |
12 | 1G41 | ADP | 4.41176 |
13 | 4WOE | 3S5 | 4.41176 |
14 | 4Y4V | DAL | 4.41176 |
15 | 4XUB | 43D | 5.12821 |
16 | 4LJ9 | ACP | 5.14706 |
17 | 5YLF | BGC | 5.14706 |
18 | 4WCX | MET | 5.14706 |
19 | 2ZWI | C5P | 5.14706 |
20 | 6CGN | DA | 5.14706 |
21 | 4FCW | ADP | 5.14706 |
22 | 1QXA | GLY GLY GLY | 5.14706 |
23 | 5D2H | AKG | 5.14706 |
24 | 5MUL | BDP | 5.88235 |
25 | 2QPU | QPU | 5.88235 |
26 | 5TSH | ANP | 5.88235 |
27 | 3VU2 | CEX | 5.88235 |
28 | 5TSH | ADP | 5.88235 |
29 | 1GXS | BEZ | 5.88235 |
30 | 3SZB | I1E | 5.88235 |
31 | 1EB9 | HBA | 5.88235 |
32 | 4MCC | 21X | 5.88235 |
33 | 3GYQ | SAM | 5.88235 |
34 | 5NM7 | GLY | 5.88235 |
35 | 1TL2 | NDG | 6.61765 |
36 | 6GNO | XDI | 6.66667 |
37 | 3LN9 | FLC | 7.35294 |
38 | 4IHQ | ADP | 7.35294 |
39 | 1R6B | ADP | 7.35294 |
40 | 2QIE | 8CS | 7.79221 |
41 | 6APL | C5P | 8.08823 |
42 | 2QEH | SRO | 8.82353 |
43 | 5Z5I | XYP | 9.55882 |
44 | 4USI | AKG | 9.55882 |
45 | 5AOG | IAC | 9.55882 |
46 | 3ZXE | PGZ | 10.5263 |
47 | 1TMX | BEZ | 11.0294 |
48 | 1GXU | 2HP | 13.1868 |
49 | 5GQI | ATP | 13.9706 |
50 | 2CDO | GAL AAL GAL AAL GAL AAL | 13.9706 |
51 | 4NTO | 1PW | 17.6471 |
52 | 1UYY | BGC BGC | 19.084 |
This union binding pocket(no: 4) in the query (biounit: 4k49.bio2) has 56 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 6EOM | ALA LYS | None |
2 | 4GLW | NMN | None |
3 | 1QKQ | MAN | None |
4 | 1N13 | AG2 | None |
5 | 3ZO7 | K6H | None |
6 | 4FHT | DHB | None |
7 | 4AGS | GSH | 1.47059 |
8 | 2XYA | 7L4 | 1.47059 |
9 | 3LGS | SAH | 2.20588 |
10 | 5OCG | 9R5 | 2.20588 |
11 | 5H2U | 1N1 | 2.20588 |
12 | 2HK9 | SKM | 2.94118 |
13 | 3QH2 | 3NM | 4.41176 |
14 | 5AHW | CMP | 4.41176 |
15 | 6FYQ | PLP | 4.95868 |
16 | 3X01 | AMP | 5.14706 |
17 | 2H5Z | CTO | 6.55738 |
18 | 3WCS | MAN NAG GAL | 6.61765 |
19 | 5MB4 | NDG | 6.61765 |
20 | 2XDQ | MGX | 7.35294 |
21 | 5VZ0 | 2BA | 7.35294 |
22 | 3E3U | NVC | 7.35294 |
23 | 1Q8P | MAN MMA | 8.08823 |
24 | 2PHR | MAN MAN | 8.08823 |
25 | 1GQ2 | OXL | 8.82353 |
26 | 1G6O | ADP | 8.82353 |
27 | 3O5N | BR0 | 9.82143 |
28 | 4UP4 | NDG | 11.0294 |
29 | 6MDE | MEV | 11.0294 |
30 | 4J0Q | GDP | 12.5 |
31 | 5T52 | NGA | 13.2353 |
32 | 1Q19 | SSC | 13.9706 |
33 | 5WZE | PRO | 14.7059 |
34 | 6HKE | LMR | 15.4412 |
35 | 2ZQO | NGA | 17.6923 |
36 | 5FII | PHE | 23.5294 |