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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 3 families. | |||||
1 | 1YBH | Ki = 10.8 nM | CIE | C15 H15 Cl N4 O6 S | CCOC(=O)c1.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 2 families. | |||||
1 | 6DEO | - | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
2 | 6DEP | - | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
3 | 6DEM | - | TP9 | C11 H18 N4 O7 P2 S | Cc1ncc(c(n.... |
4 | 6DEN | - | G8A | C15 H15 I N4 O6 S | CCOC(=O)c1.... |
5 | 6DES | - | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
6 | 6DEL | - | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
7 | 6DEQ | - | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
8 | 6DER | - | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
9 | 1T9D | Ki = 9.4 nM | 1MM | C14 H15 N5 O6 S | Cc1nc(nc(n.... |
10 | 1T9C | - | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
11 | 5FEM | - | TPP | C12 H19 N4 O7 P2 S | Cc1c(sc[n+.... |
12 | 1T9B | Ki = 127 nM | 1CS | C12 H12 Cl N5 O4 S | Cc1nc(nc(n.... |
13 | 1YBH | Ki = 10.8 nM | CIE | C15 H15 Cl N4 O6 S | CCOC(=O)c1.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | FAS | 1 | 1 |
2 | FAD | 1 | 1 |
3 | FAY | 0.859259 | 0.9875 |
4 | RFL | 0.852941 | 0.963855 |
5 | UBG | 0.845588 | 0.987654 |
6 | 6FA | 0.794118 | 0.987654 |
7 | FAE | 0.751773 | 0.987654 |
8 | SFD | 0.651007 | 0.860215 |
9 | FDA | 0.641892 | 0.906977 |
10 | FNK | 0.602564 | 0.876405 |
11 | JNT | 0.598425 | 0.876543 |
12 | FAJ | 0.57485 | 0.97561 |
13 | 62F | 0.572327 | 0.939024 |
14 | F2N | 0.566265 | 0.886364 |
15 | FMN | 0.543307 | 0.876543 |
16 | FA9 | 0.526316 | 0.939759 |
17 | 6YU | 0.516304 | 0.860215 |
18 | CNV FAD | 0.511905 | 0.908046 |
19 | P6G FDA | 0.511628 | 0.908046 |
20 | FAD NBT | 0.508876 | 0.83871 |
21 | A2D | 0.504065 | 0.875 |
22 | DAL FAD PER | 0.491429 | 0.836957 |
23 | P5F | 0.491329 | 0.941176 |
24 | FAD CNX | 0.488506 | 0.8125 |
25 | APR | 0.488372 | 0.851852 |
26 | AR6 | 0.488372 | 0.851852 |
27 | FAD T2C | 0.485876 | 0.819149 |
28 | AGS | 0.484615 | 0.811765 |
29 | M33 | 0.484375 | 0.864198 |
30 | BA3 | 0.484127 | 0.875 |
31 | ATP | 0.48062 | 0.851852 |
32 | HEJ | 0.48062 | 0.851852 |
33 | B4P | 0.480315 | 0.875 |
34 | ADP | 0.480315 | 0.851852 |
35 | AP5 | 0.480315 | 0.875 |
36 | ANP | 0.477273 | 0.831325 |
37 | 5FA | 0.476923 | 0.851852 |
38 | AQP | 0.476923 | 0.851852 |
39 | 48N | 0.469388 | 0.902439 |
40 | OAD | 0.467626 | 0.876543 |
41 | 9X8 | 0.467626 | 0.833333 |
42 | FAD NBA | 0.467033 | 0.793814 |
43 | GTA | 0.465753 | 0.892857 |
44 | AT4 | 0.465116 | 0.821429 |
45 | AN2 | 0.465116 | 0.841463 |
46 | HQG | 0.463235 | 0.841463 |
47 | AD9 | 0.462121 | 0.831325 |
48 | 3OD | 0.460993 | 0.876543 |
49 | RBF | 0.460938 | 0.790123 |
50 | FB0 | 0.460606 | 0.835165 |
51 | 139 | 0.460526 | 0.858824 |
52 | AP0 | 0.46 | 0.835294 |
53 | A22 | 0.459854 | 0.864198 |
54 | ACP | 0.458015 | 0.853659 |
55 | 8QN | 0.456522 | 0.864198 |
56 | PRX | 0.454545 | 0.831325 |
57 | A3R | 0.453237 | 0.86747 |
58 | A1R | 0.453237 | 0.86747 |
59 | G3A | 0.452055 | 0.902439 |
60 | T5A | 0.45098 | 0.872093 |
61 | G5P | 0.44898 | 0.902439 |
62 | ATF | 0.448529 | 0.821429 |
63 | 50T | 0.44697 | 0.819277 |
64 | OZV | 0.446043 | 0.851852 |
65 | 6YZ | 0.445255 | 0.853659 |
66 | ACQ | 0.444444 | 0.853659 |
67 | ADQ | 0.442857 | 0.853659 |
68 | PAJ | 0.442857 | 0.847059 |
69 | KMQ | 0.441379 | 0.843373 |
70 | 8LE | 0.441176 | 0.855422 |
71 | 5AL | 0.441176 | 0.864198 |
72 | ADX | 0.439394 | 0.775281 |
73 | CA0 | 0.439394 | 0.853659 |
74 | 8LQ | 0.438849 | 0.865854 |
75 | QA7 | 0.438849 | 0.855422 |
76 | A4P | 0.437909 | 0.831461 |
77 | 25L | 0.4375 | 0.864198 |
78 | P33 FDA | 0.436464 | 0.817204 |
79 | KG4 | 0.43609 | 0.853659 |
80 | 5SV | 0.435714 | 0.793103 |
81 | 8LH | 0.434783 | 0.843373 |
82 | OMR | 0.434211 | 0.818182 |
83 | TXE | 0.434211 | 0.890244 |
84 | 45A | 0.434109 | 0.829268 |
85 | ABM | 0.434109 | 0.829268 |
86 | AMP | 0.433071 | 0.82716 |
87 | A | 0.433071 | 0.82716 |
88 | 4AD | 0.432624 | 0.855422 |
89 | ADJ | 0.432258 | 0.818182 |
90 | B5M | 0.431507 | 0.878049 |
91 | B5Y | 0.431507 | 0.878049 |
92 | BIS | 0.430556 | 0.802326 |
93 | DJC FAD | 0.43 | 0.827957 |
94 | SRA | 0.429688 | 0.788235 |
95 | AFH | 0.42953 | 0.825581 |
96 | DND | 0.427632 | 0.865854 |
97 | TXD | 0.427632 | 0.890244 |
98 | UP5 | 0.427632 | 0.878049 |
99 | 6V0 | 0.427632 | 0.857143 |
100 | DQV | 0.426667 | 0.8875 |
101 | SRP | 0.42446 | 0.843373 |
102 | PR8 | 0.423611 | 0.837209 |
103 | TAT | 0.423358 | 0.821429 |
104 | T99 | 0.423358 | 0.821429 |
105 | AMO | 0.422535 | 0.865854 |
106 | PTJ | 0.42069 | 0.835294 |
107 | TXA | 0.42069 | 0.865854 |
108 | FYA | 0.42069 | 0.864198 |
109 | CNA | 0.420382 | 0.865854 |
110 | AHX | 0.41958 | 0.835294 |
111 | 00A | 0.41958 | 0.823529 |
112 | AMP MG | 0.418605 | 0.814815 |
113 | MAP | 0.41844 | 0.811765 |
114 | NAI | 0.418301 | 0.845238 |
115 | AU1 | 0.41791 | 0.831325 |
116 | A12 | 0.416667 | 0.843373 |
117 | AP2 | 0.416667 | 0.843373 |
118 | 9ZD | 0.415493 | 0.845238 |
119 | 25A | 0.415493 | 0.851852 |
120 | 9ZA | 0.415493 | 0.845238 |
121 | COD | 0.415094 | 0.842697 |
122 | 4TC | 0.412903 | 0.879518 |
123 | APC | 0.411765 | 0.843373 |
124 | ME8 | 0.410959 | 0.806818 |
125 | 1ZZ | 0.410959 | 0.806818 |
126 | NB8 | 0.410959 | 0.835294 |
127 | ADP BEF | 0.410448 | 0.82716 |
128 | ADP MG | 0.410448 | 0.82716 |
129 | DJ0 FAD | 0.41 | 0.865169 |
130 | 4UW | 0.409091 | 0.825581 |
131 | NAX | 0.409091 | 0.837209 |
132 | F2R | 0.408805 | 0.850575 |
133 | ADV | 0.408759 | 0.843373 |
134 | RBY | 0.408759 | 0.843373 |
135 | VO4 ADP | 0.407143 | 0.809524 |
136 | P1H | 0.405882 | 0.818182 |
137 | BEF ADP | 0.405797 | 0.807229 |
138 | OOB | 0.405594 | 0.864198 |
139 | LAD | 0.40411 | 0.825581 |
140 | UPA | 0.403846 | 0.86747 |
141 | 4UU | 0.401316 | 0.833333 |
142 | GA7 | 0.401316 | 0.865854 |
143 | A3D | 0.401235 | 0.876543 |
144 | 80F | 0.401235 | 0.808989 |
145 | DLL | 0.4 | 0.864198 |
146 | XAH | 0.4 | 0.806818 |
147 | V2G | 0.4 | 0.857143 |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | P22 | 1 | 1 |
2 | P23 | 0.566667 | 0.875 |
3 | DPF | 0.56 | 0.741935 |
4 | EFS | 0.541667 | 0.892857 |
5 | P25 | 0.485714 | 0.777778 |
6 | DED | 0.470588 | 0.6 |
7 | VX | 0.461538 | 0.6875 |
8 | IPR | 0.457143 | 0.771429 |
9 | 0CM | 0.457143 | 0.870968 |
10 | 0CG | 0.454545 | 0.866667 |
11 | IPE | 0.444444 | 0.710526 |
12 | DMA | 0.444444 | 0.794118 |
13 | 3PO | 0.44 | 0.75 |
14 | 43W | 0.416667 | 0.787879 |
15 | 0CH | 0.416667 | 0.722222 |
16 | EIP | 0.410256 | 0.75 |
17 | 0CJ | 0.410256 | 0.72973 |
18 | 6YW | 0.407407 | 0.75 |
19 | 9PI | 0.407407 | 0.75 |
20 | 0CN | 0.405405 | 0.83871 |
21 | 0JX | 0.405405 | 0.8125 |
22 | H6P | 0.4 | 0.72973 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | FDA T2C | 0.8610 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | MEV | 0.9319 |
2 | PEP | 0.9263 |
3 | 3PG | 0.9262 |
4 | MAH | 0.9257 |
5 | SEP | 0.9245 |
6 | OSE | 0.9233 |
7 | 13P | 0.9220 |
8 | Q07 | 0.9211 |
9 | 1CO | 0.9205 |
10 | PEQ | 0.9185 |
11 | SPV | 0.9177 |
12 | G3P | 0.9150 |
13 | PGH | 0.9143 |
14 | G2H | 0.9126 |
15 | 2PG | 0.9117 |
16 | 0V5 | 0.9109 |
17 | PAH | 0.9087 |
18 | HBU | 0.9087 |
19 | DPJ | 0.9071 |
20 | 1GP | 0.9065 |
21 | 3SL | 0.9063 |
22 | M44 | 0.9059 |
23 | 129 | 0.9057 |
24 | G3H | 0.9047 |
25 | PEZ | 0.9036 |
26 | PPR | 0.9032 |
27 | DII | 0.9027 |
28 | E4P | 0.9023 |
29 | 2D8 | 0.9017 |
30 | GZ3 | 0.9015 |
31 | GLU | 0.9000 |
32 | ACH | 0.8987 |
33 | DGL | 0.8975 |
34 | GP9 | 0.8959 |
35 | QMP | 0.8943 |
36 | 2PN | 0.8939 |
37 | PPV | 0.8938 |
38 | M75 | 0.8937 |
39 | IXW | 0.8930 |
40 | 0OC | 0.8930 |
41 | 2HG | 0.8930 |
42 | POP | 0.8921 |
43 | AG2 | 0.8914 |
44 | SIF | 0.8908 |
45 | AN0 | 0.8878 |
46 | FOC | 0.8870 |
47 | 9J3 | 0.8867 |
48 | NFQ | 0.8865 |
49 | 98J | 0.8854 |
50 | PIS | 0.8851 |
51 | XSP | 0.8849 |
52 | PPK | 0.8844 |
53 | AOS | 0.8844 |
54 | 2IT | 0.8841 |
55 | RNS | 0.8838 |
56 | I2M | 0.8833 |
57 | C5A | 0.8817 |
58 | 6JN | 0.8816 |
59 | PSJ | 0.8813 |
60 | PSE | 0.8812 |
61 | 3BU | 0.8810 |
62 | HG3 | 0.8802 |
63 | OEM | 0.8801 |
64 | PAF | 0.8793 |
65 | N7P | 0.8781 |
66 | IOM | 0.8775 |
67 | SC2 | 0.8771 |
68 | FCN | 0.8766 |
69 | 1AL | 0.8765 |
70 | CIT | 0.8764 |
71 | GOJ | 0.8760 |
72 | N6C | 0.8754 |
73 | MLT | 0.8752 |
74 | 8EW | 0.8749 |
75 | KMH | 0.8749 |
76 | TRA | 0.8749 |
77 | TLA | 0.8747 |
78 | SOR | 0.8744 |
79 | NMJ | 0.8741 |
80 | XCZ | 0.8738 |
81 | 7UC | 0.8738 |
82 | CDV | 0.8734 |
83 | LY0 | 0.8734 |
84 | G8M | 0.8728 |
85 | SOL | 0.8724 |
86 | OAA | 0.8721 |
87 | FLC | 0.8718 |
88 | RNT | 0.8715 |
89 | PBE | 0.8714 |
90 | VPR | 0.8709 |
91 | FOM | 0.8707 |
92 | 8GL | 0.8707 |
93 | IPM | 0.8707 |
94 | ALA PRO | 0.8705 |
95 | XLS | 0.8705 |
96 | 3HG | 0.8704 |
97 | QDK | 0.8703 |
98 | X1R | 0.8700 |
99 | ROR | 0.8698 |
100 | B3M | 0.8698 |
101 | LTL | 0.8696 |
102 | 0FA | 0.8694 |
103 | MLE | 0.8693 |
104 | DGN | 0.8689 |
105 | DMV | 0.8684 |
106 | CMS | 0.8683 |
107 | SRT | 0.8679 |
108 | EKN | 0.8678 |
109 | FM4 | 0.8669 |
110 | NLP | 0.8661 |
111 | DAS | 0.8657 |
112 | ZGL | 0.8652 |
113 | CRN | 0.8650 |
114 | XYL | 0.8647 |
115 | GLY PRO | 0.8643 |
116 | ICF | 0.8635 |
117 | DCO | 0.8624 |
118 | DS0 | 0.8622 |
119 | SKJ | 0.8616 |
120 | KDF | 0.8607 |
121 | MUC | 0.8595 |
122 | TEO | 0.8586 |
123 | GLY ALA | 0.8582 |
124 | TRC | 0.8576 |
125 | B09 | 0.8572 |
126 | MTL | 0.8565 |
127 | 5RP | 0.8557 |
128 | DIG | 0.8539 |
129 | 9GB | 0.8523 |
130 | ITN | 0.8520 |
This union binding pocket(no: 1) in the query (biounit: 1ybh.bio2) has 20 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 1ybh.bio2) has 20 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 1ybh.bio2) has 16 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 5B47 | TPP | 21.3816 |
2 | 5B47 | PYR | 21.3816 |
3 | 4KGD | FAD | 38.4746 |
4 | 4KGD | FAD | 38.4746 |
5 | 2NXW | TPP | 38.5841 |
6 | 2NXW | TPP | 38.5841 |
7 | 1UPA | TPP | 41.5358 |
8 | 1UPA | TPP | 41.5358 |
9 | 1UPA | TPP | 41.5358 |
10 | 1UPA | TPP | 41.5358 |
11 | 2IHU | TP9 | 42.4084 |
12 | 2IHU | TP9 | 42.4084 |
13 | 2IHU | TP9 | 42.4084 |
14 | 2IHU | TP9 | 42.4084 |
15 | 3IAE | D7K | 42.9825 |
16 | 3IAE | D7K | 42.9825 |
17 | 4D5G | TPP | 43.2937 |
18 | 4D5G | FAD | 43.2937 |
19 | 4D5G | TPP | 43.2937 |
20 | 4D5G | FAD | 43.2937 |
21 | 2UZ1 | TPP | 43.5169 |
22 | 2UZ1 | TPP | 43.5169 |
23 | 2UZ1 | TPP | 43.5169 |
24 | 2UZ1 | TPP | 43.5169 |
25 | 4RJK | TPP | 44.6585 |
26 | 4RJK | TPP | 44.6585 |
27 | 4RJK | TPP | 44.6585 |
28 | 4RJK | TPP | 44.6585 |
29 | 4RJK | TPP | 44.6585 |
30 | 4RJK | TPP | 44.6585 |
31 | 1OZH | HE3 | 45.2542 |
32 | 1OZH | HE3 | 45.2542 |
This union binding pocket(no: 4) in the query (biounit: 1ybh.bio2) has 16 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 5) in the query (biounit: 1ybh.bio2) has 40 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 6) in the query (biounit: 1ybh.bio2) has 40 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 7) in the query (biounit: 1ybh.bio1) has 20 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 8) in the query (biounit: 1ybh.bio1) has 20 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 9) in the query (biounit: 1ybh.bio1) has 20 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 10) in the query (biounit: 1ybh.bio1) has 20 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 11) in the query (biounit: 1ybh.bio1) has 16 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 5B47 | TPP | 21.3816 |
2 | 5B47 | PYR | 21.3816 |
3 | 4KGD | FAD | 38.4746 |
4 | 4KGD | FAD | 38.4746 |
5 | 4D5G | TPP | 43.2937 |
6 | 4D5G | FAD | 43.2937 |
7 | 4D5G | TPP | 43.2937 |
8 | 4D5G | FAD | 43.2937 |
9 | 1OZH | HE3 | 45.2542 |
10 | 1OZH | HE3 | 45.2542 |
This union binding pocket(no: 12) in the query (biounit: 1ybh.bio1) has 16 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 13) in the query (biounit: 1ybh.bio1) has 16 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 14) in the query (biounit: 1ybh.bio1) has 16 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 15) in the query (biounit: 1ybh.bio1) has 40 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 16) in the query (biounit: 1ybh.bio1) has 40 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 17) in the query (biounit: 1ybh.bio1) has 40 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 18) in the query (biounit: 1ybh.bio1) has 40 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |