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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 | 1TJP | - | HPF | C9 H14 N O7 P | c1ccc(c(c1.... |
2 | 1QOQ | - | IGP | C11 H14 N O6 P | c1ccc2c(c1.... |
3 | 4Y6G | - | F6F | C10 H11 F3 N O6 P | c1cc(ccc1C.... |
4 | 1K8Y | - | 13P | C3 H7 O6 P | C(C(=O)COP.... |
5 | 2CLM | - | PLS | C11 H17 N2 O8 P | Cc1c(c(c(c.... |
6 | 2TYS | - | PLT | C19 H20 N3 O7 P | Cc1c(c(c(c.... |
7 | 1KFC | - | IPL | C11 H14 N O4 P | c1ccc2c(c1.... |
8 | 1C8V | ic50 = 472 nM | HE1 | C10 H13 O4 P S | c1ccc(c(c1.... |
9 | 4KKX | - | F6F | C10 H11 F3 N O6 P | c1cc(ccc1C.... |
10 | 2CLL | - | PLS | C11 H17 N2 O8 P | Cc1c(c(c(c.... |
11 | 3CEP | - | G3P IDM | n/a | n/a |
12 | 2TRS | - | PLS | C11 H17 N2 O8 P | Cc1c(c(c(c.... |
13 | 1KFJ | - | PLS | C11 H17 N2 O8 P | Cc1c(c(c(c.... |
14 | 4HPX | - | F9F | C9 H11 F3 N O7 P S | c1cc(ccc1O.... |
15 | 1A5S | Kd = 0.35 uM | FIP | C11 H13 F N O4 P | c1cc2c(cc1.... |
16 | 2CLI | Kd = 50 uM | F9F | C9 H11 F3 N O7 P S | c1cc(ccc1O.... |
17 | 5BW6 | - | F6F | C10 H11 F3 N O6 P | c1cc(ccc1C.... |
18 | 3PR2 | - | F9F | C9 H11 F3 N O7 P S | c1cc(ccc1O.... |
19 | 1K8Z | - | IAG | C12 H12 N2 O3 | c1ccc2c(c1.... |
20 | 1CW2 | ic50 = 715 nM | HSP | C10 H15 O5 P S | c1ccc(c(c1.... |
21 | 1KFE | - | PLS | C11 H17 N2 O8 P | Cc1c(c(c(c.... |
22 | 2J9X | - | G3P | C3 H9 O6 P | C([C@H](CO.... |
23 | 1BEU | - | PLS | C11 H17 N2 O8 P | Cc1c(c(c(c.... |
24 | 4HT3 | - | F9F | C9 H11 F3 N O7 P S | c1cc(ccc1O.... |
25 | 2CLK | Kd = 164 uM | G3H | C3 H7 O6 P | C([C@H](C=.... |
26 | 1A50 | Kd = 0.35 uM | FIP | C11 H13 F N O4 P | c1cc2c(cc1.... |
27 | 2CLH | Kd = 87.6 uM | F19 | C12 H14 N O6 P S | c1ccc2cc(c.... |
28 | 1C29 | ic50 = 472 nM | HE1 | C10 H13 O4 P S | c1ccc(c(c1.... |
29 | 1QOP | - | IPL | C11 H14 N O4 P | c1ccc2c(c1.... |
30 | 1K7E | - | IAG | C12 H12 N2 O3 | c1ccc2c(c1.... |
31 | 1FUY | - | FIP | C11 H13 F N O4 P | c1cc2c(cc1.... |
32 | 1A5B | - | IGP | C11 H14 N O6 P | c1ccc2c(c1.... |
33 | 2J9Y | - | FOO | C11 H13 N2 O7 P | Cc1c(c(c(c.... |
34 | 4ZQC | - | F6F | C10 H11 F3 N O6 P | c1cc(ccc1C.... |
35 | 1KFB | - | IGP | C11 H14 N O6 P | c1ccc2c(c1.... |
36 | 2CLE | Kd = 280 uM | F6F | C10 H11 F3 N O6 P | c1cc(ccc1C.... |
37 | 1CX9 | ic50 = 178 nM | NHP | C10 H16 N O3 P S | c1ccc(c(c1.... |
38 | 2CLO | - | PLS | C11 H17 N2 O8 P | Cc1c(c(c(c.... |
39 | 1WBJ | Kd = 0.31 mM | G3P | C3 H9 O6 P | C([C@H](CO.... |
40 | 1K3U | - | IAD | C14 H14 N2 O5 | c1ccc2c(c1.... |
41 | 2CLF | Kd = 280 uM | F6F | C10 H11 F3 N O6 P | c1cc(ccc1C.... |
42 | 4HN4 | - | F9F | C9 H11 F3 N O7 P S | c1cc(ccc1O.... |
43 | 1UBS | - | SER PLP | n/a | n/a |
44 | 1K7F | - | IAV | C15 H18 N2 O3 | CC(C)[C@@H.... |
45 | 2TSY | - | PLS | C11 H17 N2 O8 P | Cc1c(c(c(c.... |
46 | 4HPJ | - | 1D0 | C17 H20 N3 O8 P | Cc1c(c(c(c.... |
47 | 1C9D | ic50 = 499 nM | HF1 | C10 H12 F O4 P S | c1cc(c(cc1.... |
48 | 4WX2 | - | F6F | C10 H11 F3 N O6 P | c1cc(ccc1C.... |
49 | 6AM8 | - | TRP | C11 H12 N2 O2 | c1ccc2c(c1.... |
50 | 6CUZ | - | FEV | C13 H17 N2 O7 P | CC/C=C(C(=.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 4 families. | |||||
1 | 1TJP | - | HPF | C9 H14 N O7 P | c1ccc(c(c1.... |
2 | 1QOQ | - | IGP | C11 H14 N O6 P | c1ccc2c(c1.... |
3 | 4Y6G | - | F6F | C10 H11 F3 N O6 P | c1cc(ccc1C.... |
4 | 1K8Y | - | 13P | C3 H7 O6 P | C(C(=O)COP.... |
5 | 2CLM | - | PLS | C11 H17 N2 O8 P | Cc1c(c(c(c.... |
6 | 2TYS | - | PLT | C19 H20 N3 O7 P | Cc1c(c(c(c.... |
7 | 1KFC | - | IPL | C11 H14 N O4 P | c1ccc2c(c1.... |
8 | 1C8V | ic50 = 472 nM | HE1 | C10 H13 O4 P S | c1ccc(c(c1.... |
9 | 4KKX | - | F6F | C10 H11 F3 N O6 P | c1cc(ccc1C.... |
10 | 2CLL | - | PLS | C11 H17 N2 O8 P | Cc1c(c(c(c.... |
11 | 3CEP | - | G3P IDM | n/a | n/a |
12 | 2TRS | - | PLS | C11 H17 N2 O8 P | Cc1c(c(c(c.... |
13 | 1KFJ | - | PLS | C11 H17 N2 O8 P | Cc1c(c(c(c.... |
14 | 4HPX | - | F9F | C9 H11 F3 N O7 P S | c1cc(ccc1O.... |
15 | 1A5S | Kd = 0.35 uM | FIP | C11 H13 F N O4 P | c1cc2c(cc1.... |
16 | 2CLI | Kd = 50 uM | F9F | C9 H11 F3 N O7 P S | c1cc(ccc1O.... |
17 | 5BW6 | - | F6F | C10 H11 F3 N O6 P | c1cc(ccc1C.... |
18 | 3PR2 | - | F9F | C9 H11 F3 N O7 P S | c1cc(ccc1O.... |
19 | 1K8Z | - | IAG | C12 H12 N2 O3 | c1ccc2c(c1.... |
20 | 1CW2 | ic50 = 715 nM | HSP | C10 H15 O5 P S | c1ccc(c(c1.... |
21 | 1KFE | - | PLS | C11 H17 N2 O8 P | Cc1c(c(c(c.... |
22 | 2J9X | - | G3P | C3 H9 O6 P | C([C@H](CO.... |
23 | 1BEU | - | PLS | C11 H17 N2 O8 P | Cc1c(c(c(c.... |
24 | 4HT3 | - | F9F | C9 H11 F3 N O7 P S | c1cc(ccc1O.... |
25 | 2CLK | Kd = 164 uM | G3H | C3 H7 O6 P | C([C@H](C=.... |
26 | 1A50 | Kd = 0.35 uM | FIP | C11 H13 F N O4 P | c1cc2c(cc1.... |
27 | 2CLH | Kd = 87.6 uM | F19 | C12 H14 N O6 P S | c1ccc2cc(c.... |
28 | 1C29 | ic50 = 472 nM | HE1 | C10 H13 O4 P S | c1ccc(c(c1.... |
29 | 1QOP | - | IPL | C11 H14 N O4 P | c1ccc2c(c1.... |
30 | 1K7E | - | IAG | C12 H12 N2 O3 | c1ccc2c(c1.... |
31 | 1FUY | - | FIP | C11 H13 F N O4 P | c1cc2c(cc1.... |
32 | 1A5B | - | IGP | C11 H14 N O6 P | c1ccc2c(c1.... |
33 | 2J9Y | - | FOO | C11 H13 N2 O7 P | Cc1c(c(c(c.... |
34 | 4ZQC | - | F6F | C10 H11 F3 N O6 P | c1cc(ccc1C.... |
35 | 1KFB | - | IGP | C11 H14 N O6 P | c1ccc2c(c1.... |
36 | 2CLE | Kd = 280 uM | F6F | C10 H11 F3 N O6 P | c1cc(ccc1C.... |
37 | 1CX9 | ic50 = 178 nM | NHP | C10 H16 N O3 P S | c1ccc(c(c1.... |
38 | 2CLO | - | PLS | C11 H17 N2 O8 P | Cc1c(c(c(c.... |
39 | 1WBJ | Kd = 0.31 mM | G3P | C3 H9 O6 P | C([C@H](CO.... |
40 | 1K3U | - | IAD | C14 H14 N2 O5 | c1ccc2c(c1.... |
41 | 2CLF | Kd = 280 uM | F6F | C10 H11 F3 N O6 P | c1cc(ccc1C.... |
42 | 4HN4 | - | F9F | C9 H11 F3 N O7 P S | c1cc(ccc1O.... |
43 | 1UBS | - | SER PLP | n/a | n/a |
44 | 1K7F | - | IAV | C15 H18 N2 O3 | CC(C)[C@@H.... |
45 | 2TSY | - | PLS | C11 H17 N2 O8 P | Cc1c(c(c(c.... |
46 | 4HPJ | - | 1D0 | C17 H20 N3 O8 P | Cc1c(c(c(c.... |
47 | 1C9D | ic50 = 499 nM | HF1 | C10 H12 F O4 P S | c1cc(c(cc1.... |
48 | 4WX2 | - | F6F | C10 H11 F3 N O6 P | c1cc(ccc1C.... |
49 | 6AM8 | - | TRP | C11 H12 N2 O2 | c1ccc2c(c1.... |
50 | 6CUZ | - | FEV | C13 H17 N2 O7 P | CC/C=C(C(=.... |
51 | 5TCJ | - | P1T | C11 H15 N2 O7 P | Cc1c(c(c(c.... |
52 | 5TCI | Kd = 132 nM | 79V | C17 H15 F N2 O | c1ccc(c(c1.... |
53 | 5TCH | - | MLI | C3 H2 O4 | C(C(=O)[O-.... |
54 | 6USA | - | PZJ | C14 H19 Cl N2 O3 S | c1ccc(c(c1.... |
55 | 6U6C | - | P1T | C11 H15 N2 O7 P | Cc1c(c(c(c.... |
56 | 5TCG | - | P1T | C11 H15 N2 O7 P | Cc1c(c(c(c.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | PLS | 1 | 1 |
2 | PPD | 0.8 | 0.966667 |
3 | C6P | 0.8 | 0.966667 |
4 | PY5 | 0.787879 | 0.90625 |
5 | PGU | 0.764706 | 0.935484 |
6 | 7XF | 0.764706 | 0.935484 |
7 | PDG | 0.764706 | 0.935484 |
8 | LPI | 0.753623 | 0.865672 |
9 | QLP | 0.753623 | 0.878788 |
10 | PY6 | 0.742857 | 0.878788 |
11 | ORX | 0.732394 | 0.920635 |
12 | N5F | 0.732394 | 0.920635 |
13 | PDA | 0.727273 | 0.918033 |
14 | PP3 | 0.727273 | 0.918033 |
15 | PDD | 0.727273 | 0.918033 |
16 | PL4 | 0.726027 | 0.920635 |
17 | PE1 | 0.722222 | 0.920635 |
18 | 2BK | 0.705882 | 0.95 |
19 | TLP | 0.705882 | 0.95 |
20 | 2BO | 0.705882 | 0.95 |
21 | 0PR | 0.702703 | 0.95082 |
22 | ILP | 0.690141 | 0.888889 |
23 | IN5 | 0.656716 | 0.885246 |
24 | AQ3 | 0.65 | 0.90625 |
25 | PLG | 0.632353 | 0.934426 |
26 | 76U | 0.626667 | 0.890625 |
27 | 5PA | 0.611111 | 0.920635 |
28 | P1T | 0.605634 | 0.920635 |
29 | CBA | 0.6 | 0.904762 |
30 | IK2 | 0.597222 | 0.890625 |
31 | KAM | 0.580247 | 0.861538 |
32 | EA5 | 0.576923 | 0.892308 |
33 | 33P | 0.575342 | 0.84127 |
34 | PLA | 0.573333 | 0.90625 |
35 | PMG | 0.571429 | 0.878788 |
36 | PXP | 0.5625 | 0.830508 |
37 | PMH | 0.546667 | 0.72973 |
38 | GT1 | 0.545455 | 0.746032 |
39 | HEY | 0.544304 | 0.876923 |
40 | PSZ | 0.5375 | 0.808824 |
41 | 3LM | 0.5375 | 0.823529 |
42 | PMP | 0.530303 | 0.866667 |
43 | RW2 | 0.518072 | 0.863636 |
44 | PXG | 0.518072 | 0.873016 |
45 | DCS | 0.5125 | 0.794521 |
46 | PL2 | 0.5125 | 0.794118 |
47 | DN9 | 0.5 | 0.855072 |
48 | 7TS | 0.5 | 0.736842 |
49 | KOU | 0.493506 | 0.868852 |
50 | CKT | 0.493506 | 0.887097 |
51 | PL8 | 0.476744 | 0.791667 |
52 | 9YM | 0.47619 | 0.875 |
53 | 7B9 | 0.465909 | 0.826087 |
54 | F0G | 0.461538 | 0.774194 |
55 | PLP 2KZ | 0.444444 | 0.84127 |
56 | OJQ | 0.439024 | 0.710526 |
57 | PL6 | 0.433735 | 0.793651 |
58 | PLR | 0.432836 | 0.704918 |
59 | EVM | 0.432099 | 0.854839 |
60 | 0JO | 0.43038 | 0.753846 |
61 | PPE | 0.428571 | 0.920635 |
62 | FEJ | 0.428571 | 0.793651 |
63 | PPG | 0.426966 | 0.861538 |
64 | P0P | 0.422535 | 0.779661 |
65 | RMT | 0.422222 | 0.80303 |
66 | PUS | 0.420455 | 0.746479 |
67 | CAN PLP | 0.420455 | 0.835821 |
68 | 1D0 | 0.419355 | 0.863636 |
69 | PLP | 0.414286 | 0.779661 |
70 | 4LM | 0.4125 | 0.738462 |
71 | Z98 | 0.411765 | 0.84375 |
72 | AN7 | 0.410256 | 0.754098 |
73 | EPC | 0.410256 | 0.741935 |
74 | PZP | 0.408451 | 0.754098 |
75 | LCS | 0.406977 | 0.733333 |
76 | 5DK | 0.406593 | 0.818182 |
77 | EQJ | 0.406593 | 0.818182 |
78 | 0LD | 0.405941 | 0.627907 |
79 | FOO | 0.405063 | 0.790323 |
80 | PL5 | 0.404494 | 0.8125 |
81 | P70 | 0.404494 | 0.777778 |
82 | FEV | 0.402439 | 0.727273 |
83 | 6DF | 0.4 | 0.703125 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | KWK | 0.9435 |
2 | IGP | 0.9417 |
3 | IAG | 0.9353 |
4 | IJ4 | 0.9323 |
5 | 5HG | 0.9266 |
6 | L12 | 0.9261 |
7 | 7HV | 0.9210 |
8 | D8I | 0.9209 |
9 | G3P IDM | 0.9207 |
10 | JXQ | 0.9163 |
11 | 5ER | 0.9131 |
12 | ZIP | 0.9129 |
13 | QUB | 0.9116 |
14 | HPF | 0.9113 |
15 | 0V7 | 0.9113 |
16 | 5V0 | 0.9102 |
17 | 1A6 | 0.9088 |
18 | I22 | 0.9086 |
19 | ZEA | 0.9083 |
20 | F1V | 0.9079 |
21 | 00G | 0.9074 |
22 | HAN | 0.9069 |
23 | 41L | 0.9068 |
24 | HE1 | 0.9066 |
25 | 2DT | 0.9062 |
26 | 3IB | 0.9057 |
27 | HWH | 0.9049 |
28 | 3NM | 0.9048 |
29 | RB7 | 0.9043 |
30 | IJ1 | 0.9040 |
31 | 8BD | 0.9039 |
32 | JYN | 0.9027 |
33 | 4YE | 0.9002 |
34 | JKK | 0.8997 |
35 | LLG | 0.8989 |
36 | 103 | 0.8988 |
37 | EXG | 0.8984 |
38 | 9RK | 0.8983 |
39 | RNP | 0.8975 |
40 | BZM | 0.8974 |
41 | HPX | 0.8968 |
42 | EMU | 0.8965 |
43 | 0V8 | 0.8962 |
44 | BXS | 0.8961 |
45 | MFY | 0.8956 |
46 | Q5M | 0.8954 |
47 | 6NJ | 0.8953 |
48 | 5QT | 0.8952 |
49 | BTQ | 0.8951 |
50 | 1Q2 | 0.8950 |
51 | JYE | 0.8946 |
52 | H0V | 0.8941 |
53 | 0XR | 0.8940 |
54 | H5E | 0.8936 |
55 | 9PP | 0.8936 |
56 | BTN | 0.8935 |
57 | ASE | 0.8932 |
58 | JCL | 0.8930 |
59 | F91 | 0.8930 |
60 | DTB | 0.8924 |
61 | JXB | 0.8914 |
62 | IMI | 0.8911 |
63 | WA2 | 0.8907 |
64 | 0QV | 0.8898 |
65 | H35 | 0.8898 |
66 | FTK | 0.8896 |
67 | QEI | 0.8890 |
68 | 5V3 | 0.8882 |
69 | SCE | 0.8875 |
70 | 0QX | 0.8873 |
71 | HPK | 0.8872 |
72 | 4YF | 0.8864 |
73 | JYQ | 0.8862 |
74 | HPZ | 0.8853 |
75 | 9D9 | 0.8850 |
76 | JCQ | 0.8845 |
77 | NHP | 0.8841 |
78 | DOC | 0.8839 |
79 | HF1 | 0.8839 |
80 | 0RU | 0.8834 |
81 | QDR | 0.8831 |
82 | 0H9 | 0.8831 |
83 | 4TX | 0.8823 |
84 | GG8 | 0.8820 |
85 | TKT | 0.8812 |
86 | 5R9 | 0.8809 |
87 | 8WW | 0.8809 |
88 | ZEZ | 0.8802 |
89 | RKY | 0.8798 |
90 | UN4 | 0.8794 |
91 | D9Q | 0.8789 |
92 | AZU | 0.8787 |
93 | SYJ | 0.8786 |
94 | PNX | 0.8785 |
95 | C1E | 0.8779 |
96 | SNP | 0.8776 |
97 | 1UA | 0.8774 |
98 | ALJ | 0.8773 |
99 | DX6 | 0.8768 |
100 | CMG | 0.8765 |
101 | GZV | 0.8760 |
102 | C0V | 0.8760 |
103 | 0QA | 0.8756 |
104 | AGP | 0.8754 |
105 | NFZ | 0.8748 |
106 | JF5 | 0.8746 |
107 | HA1 | 0.8744 |
108 | 531 | 0.8741 |
109 | IJ6 | 0.8734 |
110 | RDV | 0.8734 |
111 | M62 | 0.8732 |
112 | MBP | 0.8727 |
113 | 3CX | 0.8724 |
114 | 1Q1 | 0.8722 |
115 | GN5 | 0.8713 |
116 | 4P9 | 0.8707 |
117 | R4E | 0.8705 |
118 | PYL | 0.8697 |
119 | QTS | 0.8694 |
120 | QS4 | 0.8691 |
121 | S7P | 0.8686 |
122 | TRP GLY | 0.8685 |
123 | IAV | 0.8683 |
124 | WG8 | 0.8674 |
125 | TMP | 0.8672 |
126 | SE5 | 0.8672 |
127 | EBB | 0.8668 |
128 | 43O | 0.8665 |
129 | ND5 | 0.8661 |
130 | JYW | 0.8659 |
131 | 5EZ | 0.8658 |
132 | FZ3 | 0.8657 |
133 | C4F | 0.8653 |
134 | M1D | 0.8651 |
135 | SB9 | 0.8651 |
136 | 4KN | 0.8646 |
137 | F0C | 0.8637 |
138 | 6IP | 0.8637 |
139 | XJ2 | 0.8636 |
140 | JP8 | 0.8634 |
141 | M00 | 0.8633 |
142 | 1PB | 0.8633 |
143 | F5N | 0.8632 |
144 | UMP | 0.8629 |
145 | JWW | 0.8622 |
146 | GU7 | 0.8620 |
147 | 100 | 0.8619 |
148 | NKI | 0.8615 |
149 | 0HZ | 0.8611 |
150 | QUG | 0.8611 |
151 | QC1 | 0.8611 |
152 | OA5 | 0.8610 |
153 | 7CS | 0.8593 |
154 | S6P | 0.8587 |
155 | G50 | 0.8582 |
156 | AEY | 0.8580 |
157 | 49Z | 0.8571 |
158 | TQ4 | 0.8567 |
159 | GZT | 0.8562 |
160 | PFT | 0.8532 |
161 | BFS | 0.8524 |
162 | S0B | 0.8518 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | SER PLP | 0.9965 |
2 | PLP SER | 0.9903 |
3 | PLP ALO | 0.9650 |
4 | PLP CYS | 0.9593 |
5 | PLI | 0.9519 |
6 | PLP GLY | 0.9432 |
7 | GLY PLP | 0.9429 |
8 | PLP 2TL | 0.9388 |
9 | KET | 0.9376 |
10 | ASP PLP | 0.9376 |
11 | L7N | 0.9295 |
12 | MET PLP | 0.9264 |
13 | PLP MET | 0.9232 |
14 | MPM | 0.9224 |
15 | 3QP | 0.9195 |
16 | PLP 0A0 | 0.9152 |
17 | PM9 | 0.9147 |
18 | HCP | 0.9134 |
19 | PLP AOA | 0.9130 |
20 | PLP 2ML | 0.9083 |
21 | LEU PLP | 0.9019 |
22 | PLP 999 | 0.8819 |
23 | 07U | 0.8795 |
24 | PLP SEP | 0.8732 |
25 | IRG | 0.8682 |
26 | 8JF | 0.8619 |
27 | P19 | 0.8540 |
This union binding pocket(no: 1) in the query (biounit: 1cx9.bio1) has 74 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 1cx9.bio1) has 74 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |