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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 | 5UY8 | ic50 < 5 nM | 8UM | C21 H20 F N3 O4 S2 | CC[C@]1(CC.... |
2 | 5UZ0 | ic50 = 16 nM | 8US | C17 H16 F N3 O4 S2 | c1cc(sc1N2.... |
3 | 1PKX | Ki = 0.12 uM | XMP | C10 H14 N4 O9 P | c1[nH+]c2c.... |
4 | 1M9N | Ki = 0.12 uM | XMP | C10 H14 N4 O9 P | c1[nH+]c2c.... |
5 | 2B1G | Ki = 0.23 uM | 13A | C9 H12 N4 O7 S | c1nc2c(n1[.... |
6 | 1THZ | Ki = 7.1 uM | 326 | C18 H16 N4 O9 S2 | Cc1cc(ccc1.... |
7 | 2B1I | Ki = 0.15 uM | 93A | C9 H13 N4 O10 P S | c1nc2c(n1[.... |
8 | 1G8M | - | G | C10 H14 N5 O8 P | c1nc2c(n1[.... |
9 | 1OZ0 | Kd = 20 nM | MS1 | C32 H34 N9 O15 P | c1cc(ccc1C.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 2 families. | |||||
1 | 5UY8 | ic50 < 5 nM | 8UM | C21 H20 F N3 O4 S2 | CC[C@]1(CC.... |
2 | 5UZ0 | ic50 = 16 nM | 8US | C17 H16 F N3 O4 S2 | c1cc(sc1N2.... |
3 | 1PKX | Ki = 0.12 uM | XMP | C10 H14 N4 O9 P | c1[nH+]c2c.... |
4 | 1M9N | Ki = 0.12 uM | XMP | C10 H14 N4 O9 P | c1[nH+]c2c.... |
5 | 2B1G | Ki = 0.23 uM | 13A | C9 H12 N4 O7 S | c1nc2c(n1[.... |
6 | 1THZ | Ki = 7.1 uM | 326 | C18 H16 N4 O9 S2 | Cc1cc(ccc1.... |
7 | 2B1I | Ki = 0.15 uM | 93A | C9 H13 N4 O10 P S | c1nc2c(n1[.... |
8 | 1G8M | - | G | C10 H14 N5 O8 P | c1nc2c(n1[.... |
9 | 1OZ0 | Kd = 20 nM | MS1 | C32 H34 N9 O15 P | c1cc(ccc1C.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | AMZ | 1 | 1 |
2 | C2R | 0.836066 | 0.985507 |
3 | NIA | 0.676471 | 0.868421 |
4 | OK8 | 0.666667 | 0.957747 |
5 | FAI | 0.638889 | 1 |
6 | A | 0.575342 | 0.888889 |
7 | AMP | 0.575342 | 0.888889 |
8 | AIR | 0.573529 | 0.955882 |
9 | JLN | 0.573333 | 0.971014 |
10 | 71V | 0.558442 | 0.833333 |
11 | GUO | 0.552941 | 0.971429 |
12 | 7RA | 0.532468 | 0.876712 |
13 | AAM | 0.532468 | 0.888889 |
14 | RVP | 0.527778 | 0.9 |
15 | 7RP | 0.519481 | 0.847222 |
16 | 1RB | 0.513158 | 0.830986 |
17 | RMB | 0.512821 | 0.819444 |
18 | RBZ | 0.506494 | 0.821918 |
19 | G | 0.5 | 0.905405 |
20 | 5GP | 0.5 | 0.905405 |
21 | 1PR | 0.494624 | 0.918919 |
22 | 2ER | 0.494624 | 0.931507 |
23 | P2P | 0.493671 | 0.824324 |
24 | IMO | 0.493671 | 0.849315 |
25 | 6MZ | 0.4875 | 0.851351 |
26 | CA0 | 0.481928 | 0.891892 |
27 | PMO | 0.481481 | 0.797297 |
28 | KG4 | 0.47619 | 0.891892 |
29 | ADP | 0.47561 | 0.916667 |
30 | IMP | 0.47561 | 0.90411 |
31 | ABM | 0.475 | 0.84 |
32 | 45A | 0.475 | 0.84 |
33 | A2D | 0.475 | 0.890411 |
34 | AN2 | 0.46988 | 0.90411 |
35 | 93A | 0.46988 | 0.82716 |
36 | AMP MG | 0.468354 | 0.849315 |
37 | PGS | 0.464286 | 0.810127 |
38 | BA3 | 0.463415 | 0.890411 |
39 | AP2 | 0.463415 | 0.88 |
40 | A12 | 0.463415 | 0.88 |
41 | 2SA | 0.460674 | 0.88 |
42 | 6C6 | 0.45977 | 0.807692 |
43 | HEJ | 0.458824 | 0.916667 |
44 | ATP | 0.458824 | 0.916667 |
45 | B4P | 0.457831 | 0.890411 |
46 | AP5 | 0.457831 | 0.890411 |
47 | 25A | 0.456522 | 0.890411 |
48 | 6IA | 0.454545 | 0.768293 |
49 | AQP | 0.453488 | 0.916667 |
50 | APC | 0.453488 | 0.88 |
51 | 5FA | 0.453488 | 0.916667 |
52 | AT4 | 0.452381 | 0.88 |
53 | ADP BEF | 0.452381 | 0.863014 |
54 | G7M | 0.452381 | 0.87013 |
55 | ADP MG | 0.452381 | 0.863014 |
56 | XMP | 0.451219 | 0.917808 |
57 | IRN | 0.450704 | 0.867647 |
58 | SRA | 0.45 | 0.842105 |
59 | 8LE | 0.449438 | 0.844156 |
60 | V2G | 0.449438 | 0.846154 |
61 | 5AL | 0.449438 | 0.878378 |
62 | MZP | 0.447368 | 0.9 |
63 | M33 | 0.447059 | 0.878378 |
64 | ADX | 0.447059 | 0.802469 |
65 | AU1 | 0.447059 | 0.891892 |
66 | 8LQ | 0.445652 | 0.855263 |
67 | NYZ | 0.443182 | 0.883117 |
68 | MZR | 0.442857 | 0.8 |
69 | 50T | 0.44186 | 0.878378 |
70 | ACP | 0.44186 | 0.891892 |
71 | SRP | 0.43956 | 0.855263 |
72 | 8LH | 0.43956 | 0.855263 |
73 | ACQ | 0.438202 | 0.891892 |
74 | T99 | 0.438202 | 0.88 |
75 | TAT | 0.438202 | 0.88 |
76 | GAP | 0.438202 | 0.842105 |
77 | APR | 0.436782 | 0.890411 |
78 | PRX | 0.436782 | 0.818182 |
79 | AR6 | 0.436782 | 0.890411 |
80 | SON | 0.435294 | 0.88 |
81 | 8BR | 0.433735 | 0.855263 |
82 | PTJ | 0.43299 | 0.846154 |
83 | APC MG | 0.431818 | 0.84 |
84 | RBY | 0.431818 | 0.855263 |
85 | AGS | 0.431818 | 0.868421 |
86 | ADP PO3 | 0.431818 | 0.863014 |
87 | ADV | 0.431818 | 0.855263 |
88 | AD9 | 0.431818 | 0.891892 |
89 | ATP MG | 0.431818 | 0.863014 |
90 | QA7 | 0.430108 | 0.844156 |
91 | BEF ADP | 0.426966 | 0.84 |
92 | 8QN | 0.425532 | 0.878378 |
93 | OOB | 0.425532 | 0.878378 |
94 | 9ZA | 0.425532 | 0.857143 |
95 | 9ZD | 0.425532 | 0.857143 |
96 | 6YZ | 0.423913 | 0.891892 |
97 | ANP | 0.422222 | 0.891892 |
98 | LJN | 0.421687 | 0.815789 |
99 | PAJ | 0.421053 | 0.835443 |
100 | AMO | 0.421053 | 0.88 |
101 | 4AD | 0.421053 | 0.868421 |
102 | RGT | 0.42 | 0.88 |
103 | HQG | 0.419355 | 0.90411 |
104 | K2R | 0.418367 | 0.828947 |
105 | 6AD | 0.417582 | 0.835443 |
106 | 00A | 0.416667 | 0.833333 |
107 | DLL | 0.416667 | 0.878378 |
108 | AHX | 0.416667 | 0.846154 |
109 | A22 | 0.414894 | 0.90411 |
110 | DAL AMP | 0.414894 | 0.853333 |
111 | ITT | 0.413793 | 0.863014 |
112 | ANP MG | 0.413043 | 0.853333 |
113 | VO4 ADP | 0.413043 | 0.866667 |
114 | ALF ADP | 0.413043 | 0.797468 |
115 | ATF | 0.413043 | 0.88 |
116 | 3UK | 0.412371 | 0.891892 |
117 | OAD | 0.412371 | 0.891892 |
118 | A2P | 0.411765 | 0.875 |
119 | O02 | 0.411111 | 0.846154 |
120 | HFD | 0.411111 | 0.868421 |
121 | JSQ | 0.411111 | 0.868421 |
122 | 6K6 | 0.410526 | 0.851351 |
123 | 9SN | 0.41 | 0.846154 |
124 | WAQ | 0.408163 | 0.833333 |
125 | PR8 | 0.408163 | 0.802469 |
126 | B5V | 0.408163 | 0.88 |
127 | LAD | 0.408163 | 0.8125 |
128 | V3L | 0.406593 | 0.890411 |
129 | GDP | 0.406593 | 0.918919 |
130 | GP2 | 0.406593 | 0.883117 |
131 | ADQ | 0.40625 | 0.866667 |
132 | TXA | 0.40404 | 0.88 |
133 | NB8 | 0.40404 | 0.846154 |
134 | ME8 | 0.40404 | 0.792683 |
135 | 3OD | 0.40404 | 0.891892 |
136 | 1ZZ | 0.40404 | 0.792683 |
137 | 7DD | 0.402299 | 0.902778 |
138 | GNH | 0.402174 | 0.906667 |
139 | N6P | 0.402062 | 0.835616 |
140 | G2P | 0.4 | 0.883117 |
141 | 7D5 | 0.4 | 0.802632 |
142 | DQV | 0.4 | 0.90411 |
143 | MAP | 0.4 | 0.868421 |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | XMP | 1 | 1 |
2 | AMZ | 0.451219 | 0.917808 |
3 | G7M | 0.449438 | 0.897436 |
4 | AIR | 0.443038 | 0.876712 |
5 | IMP | 0.438202 | 0.932432 |
6 | RMB | 0.436782 | 0.824324 |
7 | CZF | 0.43617 | 0.986111 |
8 | 1RB | 0.435294 | 0.835616 |
9 | 93A | 0.433333 | 0.853659 |
10 | RBZ | 0.430233 | 0.826667 |
11 | G | 0.428571 | 0.907895 |
12 | 5GP | 0.428571 | 0.907895 |
13 | PMO | 0.426966 | 0.802632 |
14 | C2R | 0.416667 | 0.905405 |
15 | NIA | 0.406977 | 0.825 |
16 | AMP | 0.402299 | 0.891892 |
17 | A | 0.402299 | 0.891892 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | PFU | 0.9932 |
2 | IRP | 0.9609 |
3 | C5P | 0.9533 |
4 | FMP | 0.9498 |
5 | U5P | 0.9489 |
6 | C | 0.9441 |
7 | LMS | 0.9440 |
8 | FNU | 0.9376 |
9 | UMP | 0.9352 |
10 | BMQ | 0.9324 |
11 | D5M | 0.9308 |
12 | AS | 0.9302 |
13 | ICR | 0.9298 |
14 | 16B | 0.9296 |
15 | DA | 0.9290 |
16 | EO7 | 0.9288 |
17 | 6MA | 0.9283 |
18 | H2U | 0.9274 |
19 | UP6 | 0.9272 |
20 | DCM | 0.9270 |
21 | ZAS | 0.9267 |
22 | U | 0.9263 |
23 | BMP | 0.9256 |
24 | DI | 0.9250 |
25 | TKW | 0.9241 |
26 | 8OP | 0.9212 |
27 | U4S | 0.9209 |
28 | NUP | 0.9205 |
29 | TMP | 0.9203 |
30 | AOC | 0.9201 |
31 | IMU | 0.9200 |
32 | A3N | 0.9200 |
33 | PSU | 0.9191 |
34 | DU | 0.9180 |
35 | CH | 0.9176 |
36 | 5FU | 0.9174 |
37 | 9L3 | 0.9169 |
38 | DDN | 0.9154 |
39 | U6M | 0.9152 |
40 | NEC | 0.9148 |
41 | CAR | 0.9129 |
42 | DUS | 0.9125 |
43 | 5CM | 0.9125 |
44 | NCN | 0.9120 |
45 | N5O | 0.9109 |
46 | BRU | 0.9108 |
47 | NMN | 0.9103 |
48 | QBT | 0.9089 |
49 | UFP | 0.9084 |
50 | S5P | 0.9081 |
51 | DOC | 0.9080 |
52 | 6RE | 0.9075 |
53 | DC | 0.9074 |
54 | 5BU | 0.9073 |
55 | FN5 | 0.9072 |
56 | O7E | 0.9071 |
57 | 5IU | 0.9058 |
58 | UMC | 0.9040 |
59 | MTA | 0.9012 |
60 | U1S | 0.8993 |
61 | CNU | 0.8992 |
62 | NYM | 0.8977 |
63 | FDM | 0.8976 |
64 | 6OG | 0.8966 |
65 | DG | 0.8964 |
66 | GAR | 0.8961 |
67 | U3S | 0.8948 |
68 | 6CG | 0.8944 |
69 | DGP | 0.8940 |
70 | MTE | 0.8938 |
71 | J7C | 0.8919 |
72 | U2S | 0.8906 |
73 | 2DT | 0.8903 |
74 | D4M | 0.8901 |
75 | MTI | 0.8878 |
76 | NWQ | 0.8870 |
77 | 6CN | 0.8865 |
78 | EP4 | 0.8854 |
79 | 43J | 0.8822 |
80 | 5HU | 0.8774 |
81 | K8W | 0.8770 |
82 | MSS | 0.8752 |
83 | 8QB | 0.8741 |
84 | 8OG | 0.8739 |
85 | Z8B | 0.8720 |
86 | CLM | 0.8718 |
87 | 4X2 | 0.8698 |
88 | JW5 | 0.8659 |
89 | IDP | 0.8657 |
90 | 5HM | 0.8655 |
91 | DRM | 0.8651 |
92 | 6AU | 0.8644 |
93 | FBP | 0.8640 |
94 | M2T | 0.8623 |
95 | CDP | 0.8619 |
96 | INR | 0.8608 |
97 | T3S | 0.8602 |
98 | 4L7 | 0.8601 |
99 | OMP | 0.8596 |
100 | ADN | 0.8596 |
101 | NVV | 0.8559 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | IMU | 0.9860 |
2 | AMP MG | 0.9772 |
3 | EO7 | 0.9752 |
4 | 71V | 0.9745 |
5 | DG | 0.9715 |
6 | 6OG | 0.9675 |
7 | IRP | 0.9658 |
8 | 6CG | 0.9658 |
9 | 8GM | 0.9628 |
10 | 6MZ | 0.9579 |
11 | JLN | 0.9545 |
12 | 8OP | 0.9543 |
13 | LMS | 0.9512 |
14 | SRA | 0.9510 |
15 | DGP | 0.9482 |
16 | ABM | 0.9450 |
17 | FMP | 0.9440 |
18 | 8OG | 0.9434 |
19 | 6MA | 0.9426 |
20 | MZP | 0.9425 |
21 | A3N | 0.9420 |
22 | D5M | 0.9407 |
23 | ZAS | 0.9394 |
24 | 8BR | 0.9376 |
25 | DA | 0.9353 |
26 | NEC | 0.9329 |
27 | AOC | 0.9320 |
28 | BRU | 0.9297 |
29 | DI | 0.9279 |
30 | 3DH | 0.9277 |
31 | Z8B | 0.9267 |
32 | 45A | 0.9253 |
33 | KB7 | 0.9249 |
34 | TMP | 0.9225 |
35 | RVP | 0.9223 |
36 | CNU | 0.9222 |
37 | 5CM | 0.9207 |
38 | 5FU | 0.9200 |
39 | UFP | 0.9195 |
40 | TKW | 0.9177 |
41 | MTA | 0.9173 |
42 | 5HM | 0.9160 |
43 | U5P | 0.9160 |
44 | AS | 0.9155 |
45 | NMN | 0.9153 |
46 | 7D5 | 0.9134 |
47 | N5O | 0.9131 |
48 | FNU | 0.9123 |
49 | PFU | 0.9120 |
50 | 5BU | 0.9118 |
51 | FDM | 0.9117 |
52 | EP4 | 0.9100 |
53 | BMP | 0.9086 |
54 | NYM | 0.9083 |
55 | GDP | 0.9066 |
56 | BMQ | 0.9058 |
57 | J7C | 0.9050 |
58 | 5HU | 0.9048 |
59 | QBT | 0.9041 |
60 | 5IU | 0.9039 |
61 | 6RE | 0.9027 |
62 | UP6 | 0.9014 |
63 | NWQ | 0.9012 |
64 | NCN | 0.9007 |
65 | 4X2 | 0.8988 |
66 | UMP | 0.8981 |
67 | C5P | 0.8978 |
68 | MCF | 0.8965 |
69 | BVP | 0.8952 |
70 | H2U | 0.8935 |
71 | GMP | 0.8891 |
72 | U | 0.8877 |
73 | PSU | 0.8873 |
74 | C | 0.8870 |
75 | DCM | 0.8869 |
76 | DSH | 0.8858 |
77 | MTE | 0.8857 |
78 | NUP | 0.8857 |
79 | PRX | 0.8853 |
80 | ADP | 0.8838 |
81 | 16B | 0.8833 |
82 | 3F5 | 0.8832 |
83 | M7G | 0.8832 |
84 | U6M | 0.8829 |
85 | FN5 | 0.8814 |
86 | S5P | 0.8793 |
87 | SSI | 0.8785 |
88 | GP2 | 0.8785 |
89 | DUS | 0.8779 |
90 | A3P | 0.8776 |
91 | T3S | 0.8772 |
92 | 6CN | 0.8771 |
93 | FGN | 0.8768 |
94 | DU | 0.8768 |
95 | OMP | 0.8762 |
96 | JW5 | 0.8757 |
97 | CAR | 0.8755 |
98 | GNG | 0.8750 |
99 | CA0 | 0.8749 |
100 | 4UO | 0.8740 |
101 | GNH | 0.8736 |
102 | O7E | 0.8733 |
103 | M33 | 0.8733 |
104 | ADX | 0.8723 |
105 | 6AU | 0.8721 |
106 | ATM | 0.8716 |
107 | UMC | 0.8709 |
108 | FMC | 0.8706 |
109 | 13A | 0.8705 |
110 | KG4 | 0.8699 |
111 | A4D | 0.8698 |
112 | ADN | 0.8683 |
113 | DBM | 0.8677 |
114 | A2P | 0.8664 |
115 | DDN | 0.8664 |
116 | NOS | 0.8644 |
117 | GJV | 0.8642 |
118 | 581 | 0.8622 |
119 | DGI | 0.8618 |
120 | MG7 | 0.8618 |
121 | TZY | 0.8613 |
122 | NWW | 0.8606 |
123 | DC | 0.8595 |
124 | 2OM | 0.8585 |
125 | U3S | 0.8581 |
126 | 2GE | 0.8573 |
127 | 8OD | 0.8572 |
128 | 1BJ | 0.8564 |
129 | 5N5 | 0.8562 |
This union binding pocket(no: 1) in the query (biounit: 1oz0.bio1) has 35 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 1oz0.bio1) has 33 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |