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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 | PLP SER | 1 | 1 |
2 | PLP 2TL | 0.757576 | 0.949153 |
3 | PLP CYS | 0.742424 | 0.901639 |
4 | LEU PLP | 0.735294 | 0.918033 |
5 | PLP BH2 | 0.720588 | 0.916667 |
6 | SEP PLP | 0.720588 | 0.916667 |
7 | GLU PLP | 0.690141 | 0.887097 |
8 | TYR PLP | 0.644737 | 0.901639 |
9 | PLP 2ML | 0.621622 | 0.919355 |
10 | PLP 0A0 | 0.60274 | 0.919355 |
11 | PLP PMP | 0.5625 | 0.912281 |
12 | ASP PLP | 0.56 | 0.847458 |
13 | PLP HSA | 0.555556 | 0.80303 |
14 | PLP 2KZ | 0.533333 | 0.9 |
15 | CAN PLP | 0.518519 | 0.833333 |
16 | ACZ PLP | 0.455556 | 0.859375 |
17 | GAB PLP | 0.453488 | 0.885246 |
18 | PLP ALO | 0.444444 | 0.8 |
19 | PMP | 0.434783 | 0.864407 |
20 | SER PLP | 0.432099 | 0.786885 |
21 | PLP 999 | 0.421687 | 0.770492 |
22 | PXP | 0.42029 | 0.766667 |
23 | PPD | 0.419753 | 0.84127 |
24 | GLY PLP | 0.417722 | 0.783333 |
25 | PDA | 0.417722 | 0.916667 |
26 | PP3 | 0.417722 | 0.916667 |
27 | PDD | 0.417722 | 0.916667 |
28 | IN5 | 0.415584 | 0.883333 |
29 | OJQ | 0.414634 | 0.684211 |
30 | PMP HSA | 0.411111 | 0.746269 |
31 | GT1 | 0.408451 | 0.714286 |
32 | 2BO | 0.407407 | 0.885246 |
33 | 2BK | 0.407407 | 0.885246 |
34 | TLP | 0.407407 | 0.885246 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | F1V | 0.9460 |
2 | HWH | 0.9301 |
3 | HAN | 0.9271 |
4 | KWK | 0.9256 |
5 | IGP | 0.9248 |
6 | IAG | 0.9245 |
7 | G3P IDM | 0.9227 |
8 | D8I | 0.9195 |
9 | 5HG | 0.9185 |
10 | ASE | 0.9184 |
11 | 9PP | 0.9180 |
12 | IJ4 | 0.9157 |
13 | L12 | 0.9136 |
14 | 5V0 | 0.9121 |
15 | 7HV | 0.9075 |
16 | M62 | 0.9063 |
17 | 5ER | 0.9047 |
18 | 3IB | 0.9035 |
19 | Q5M | 0.9027 |
20 | 2DT | 0.9013 |
21 | 4YF | 0.9008 |
22 | LLG | 0.9002 |
23 | 0V7 | 0.9001 |
24 | 1A6 | 0.8997 |
25 | JXQ | 0.8986 |
26 | ML1 | 0.8980 |
27 | SNP | 0.8968 |
28 | 9D9 | 0.8948 |
29 | AC2 | 0.8943 |
30 | PNX | 0.8941 |
31 | QUB | 0.8939 |
32 | ML2 | 0.8936 |
33 | HPF | 0.8924 |
34 | IJ1 | 0.8920 |
35 | 8BD | 0.8918 |
36 | JYN | 0.8914 |
37 | ZIP | 0.8912 |
38 | 108 | 0.8906 |
39 | 3NM | 0.8905 |
40 | HA1 | 0.8901 |
41 | X2L | 0.8896 |
42 | 5V3 | 0.8894 |
43 | 0V8 | 0.8889 |
44 | JXB | 0.8880 |
45 | JKK | 0.8875 |
46 | 6NJ | 0.8852 |
47 | HE1 | 0.8848 |
48 | 41L | 0.8847 |
49 | R4E | 0.8845 |
50 | JYE | 0.8842 |
51 | 0RU | 0.8842 |
52 | JCQ | 0.8841 |
53 | 43O | 0.8840 |
54 | 9RK | 0.8839 |
55 | EXG | 0.8839 |
56 | 00G | 0.8836 |
57 | RB7 | 0.8835 |
58 | AX8 | 0.8831 |
59 | QDR | 0.8829 |
60 | NAR | 0.8824 |
61 | ZEA | 0.8815 |
62 | BHB | 0.8810 |
63 | BXS | 0.8809 |
64 | EMU | 0.8808 |
65 | 0NH | 0.8807 |
66 | F91 | 0.8805 |
67 | 4TX | 0.8798 |
68 | HF1 | 0.8798 |
69 | M1D | 0.8790 |
70 | 1Q2 | 0.8775 |
71 | 4YE | 0.8773 |
72 | HPK | 0.8771 |
73 | EBB | 0.8769 |
74 | 5QT | 0.8767 |
75 | TMP | 0.8763 |
76 | 8WW | 0.8745 |
77 | IM4 | 0.8733 |
78 | 3TI | 0.8732 |
79 | WA2 | 0.8731 |
80 | 3M8 | 0.8729 |
81 | 0QV | 0.8727 |
82 | NKI | 0.8717 |
83 | JYQ | 0.8714 |
84 | JWW | 0.8714 |
85 | I22 | 0.8712 |
86 | GN5 | 0.8711 |
87 | SCE | 0.8707 |
88 | BTQ | 0.8706 |
89 | ALJ | 0.8704 |
90 | QTS | 0.8699 |
91 | 1UA | 0.8692 |
92 | UN4 | 0.8691 |
93 | D4O | 0.8685 |
94 | QEI | 0.8669 |
95 | JYW | 0.8669 |
96 | GZT | 0.8664 |
97 | D4X | 0.8663 |
98 | CMG | 0.8658 |
99 | XJ2 | 0.8654 |
100 | PE2 | 0.8652 |
101 | 6U5 | 0.8648 |
102 | C0V | 0.8646 |
103 | SYJ | 0.8634 |
104 | PV1 | 0.8627 |
105 | 0QX | 0.8620 |
106 | 5EZ | 0.8620 |
107 | GG8 | 0.8593 |
108 | BFS | 0.8584 |
109 | 1Q1 | 0.8579 |
110 | IAV | 0.8579 |
111 | NFZ | 0.8577 |
112 | NW1 | 0.8569 |
113 | AEY | 0.8558 |
114 | IAD | 0.8517 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | PLS | 0.9903 |
2 | 0JO | 0.9777 |
3 | P1T | 0.9742 |
4 | PLG | 0.9624 |
5 | FOO | 0.9602 |
6 | C6P | 0.9579 |
7 | EVM | 0.9563 |
8 | KOU | 0.9541 |
9 | L7N | 0.9509 |
10 | DCS | 0.9465 |
11 | CKT | 0.9392 |
12 | PLI | 0.9382 |
13 | F0G | 0.9353 |
14 | PMH | 0.9353 |
15 | PLP GLY | 0.9340 |
16 | 5PA | 0.9330 |
17 | 7TS | 0.9324 |
18 | MET PLP | 0.9201 |
19 | EPC | 0.9161 |
20 | MPM | 0.9156 |
21 | LCS | 0.9132 |
22 | IK2 | 0.9129 |
23 | PLP AOA | 0.9129 |
24 | PLP MET | 0.9110 |
25 | 4LM | 0.9087 |
26 | PM9 | 0.9071 |
27 | AN7 | 0.9069 |
28 | FEV | 0.9030 |
29 | 7XF | 0.8983 |
30 | PLA | 0.8945 |
31 | HCP | 0.8906 |
32 | KET | 0.8896 |
33 | PY5 | 0.8848 |
34 | 3QP | 0.8768 |
35 | ILP | 0.8721 |
36 | PGU | 0.8719 |
37 | 8JF | 0.8695 |
38 | PPE | 0.8693 |
39 | 07U | 0.8667 |
40 | FEJ | 0.8605 |
41 | 3LM | 0.8595 |
42 | PY6 | 0.8546 |
43 | 855 | 0.8539 |
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 |