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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 | 1ZW5 | - | ZOL | C5 H10 N2 O7 P2 | c1cn(cn1)C.... |
2 | 1YV5 | - | RIS | C7 H11 N O7 P2 | c1cc(cnc1).... |
3 | 6N7Y | ic50 = 7.7 uM | KFA | C21 H20 N3 O3 P S | Cc1ccc(cc1.... |
4 | 4QXS | ic50 = 1.1 uM | WC1 | C21 H27 N O6 P2 | C[C@H](c1c.... |
5 | 4P0V | - | ZOL | C5 H10 N2 O7 P2 | c1cn(cn1)C.... |
6 | 2F92 | - | AHD | C4 H9 N O7 P2 | C(CC(O)(P(.... |
7 | 5JUZ | ic50 = 3 uM | YL4 | C22 H20 N3 O4 P S | Cc1ccc(cc1.... |
8 | 4RXA | ic50 = 1.8 uM | 3F2 | C32 H28 N6 O2 | c1cc(cc(c1.... |
9 | 3N49 | ic50 = 7 uM | 3N4 | C14 H10 O2 S | c1ccc2c(c1.... |
10 | 5JV2 | ic50 ~ 100 uM | 6O3 | C14 H13 N2 O3 P S | Cc1ccc(cc1.... |
11 | 3N5J | ic50 = 6 uM | GO1 | C11 H7 Cl2 N O4 | c1c(cc(c2c.... |
12 | 2F9K | - | ZOL | C5 H10 N2 O7 P2 | c1cn(cn1)C.... |
13 | 3N45 | - | PO4 | O4 P | [O-]P(=O)(.... |
14 | 4LPH | Kd = 9.2 uM | YL3 | C14 H14 N3 O3 P S | Cc1ccc(cc1.... |
15 | 5JV1 | ic50 = 0.86 uM | YL6 | C21 H18 Cl F N3 O3 P S | Cc1ccc(cc1.... |
16 | 4LFV | - | YS4 | C15 H20 N2 O7 P2 | CC(C)Oc1cc.... |
17 | 4LPG | Kd = 55.6 uM | 1MV | C14 H15 N3 O6 P2 S | Cc1ccc(cc1.... |
18 | 2F94 | - | BFQ | C9 H23 N O7 P2 | CCCCC[N@](.... |
19 | 3N6K | Kd = 180 nM | BFH | C15 H11 N O4 | c1ccc2c(c1.... |
20 | 6OAH | ic50 = 1.5 uM | M2V | C21 H19 Cl N3 O3 P S | Cc1ccc(cc1.... |
21 | 5JV0 | ic50 = 1.1 uM | YL5 | C21 H19 F N3 O3 P S | Cc1ccc(cc1.... |
22 | 4H5E | Kd = 0.86 uM | YS4 | C15 H20 N2 O7 P2 | CC(C)Oc1cc.... |
23 | 3N5H | ic50 = 2 uM | GO0 | C11 H7 Cl2 N O4 | c1cc(c2c(c.... |
24 | 6OAG | ic50 = 3.7 uM | M2Y | C21 H19 Cl N3 O3 P S | Cc1ccc(cc1.... |
25 | 4H5D | Kd = 0.58 uM | YS4 | C15 H20 N2 O7 P2 | CC(C)Oc1cc.... |
26 | 2F8C | - | ZOL | C5 H10 N2 O7 P2 | c1cn(cn1)C.... |
27 | 4P0W | - | ZOL | C5 H10 N2 O7 P2 | c1cn(cn1)C.... |
28 | 3N46 | - | PO4 | O4 P | [O-]P(=O)(.... |
29 | 4P0X | - | 1WO | C20 H26 O3 | CC(C)C1=CC.... |
30 | 6N83 | ic50 = 0.54 uM | YL6 | C21 H18 Cl F N3 O3 P S | Cc1ccc(cc1.... |
31 | 4H5C | - | PO4 | O4 P | [O-]P(=O)(.... |
32 | 5DGN | ic50 = 1.2 uM | 59Y | C20 H13 N O2 | c1ccc2c(c1.... |
33 | 4DEM | ic50 = 28 nM | YS4 | C15 H20 N2 O7 P2 | CC(C)Oc1cc.... |
34 | 6N82 | ic50 = 1.1 uM | YF7 | C21 H18 Cl F N3 O3 P S | Cc1ccc(cc1.... |
35 | 3N1V | ic50 > 500 uM | 3N1 | C11 H9 Cl O2 S | Cc1c2cc(cc.... |
36 | 2OPM | - | NI9 | C7 H11 F N O7 P2 | c1cc(c[n+].... |
37 | 5JA0 | Kd = 5.3 uM | FPP | C15 H28 O7 P2 | CC(=CCC/C(.... |
38 | 1YQ7 | - | RIS | C7 H11 N O7 P2 | c1cc(cnc1).... |
39 | 1UBY | - | DMA | C5 H12 O7 P2 | CC(=CCO[P@.... |
40 | 1UBX | - | FPP | C15 H28 O7 P2 | CC(=CCC/C(.... |
41 | 1UBW | - | GPP | C10 H20 O7 P2 | CC(=CCC/C(.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 3 families. | |||||
1 | 1ZW5 | - | ZOL | C5 H10 N2 O7 P2 | c1cn(cn1)C.... |
2 | 1YV5 | - | RIS | C7 H11 N O7 P2 | c1cc(cnc1).... |
3 | 4RXA | ic50 = 1.8 uM | 3F2 | C32 H28 N6 O2 | c1cc(cc(c1.... |
4 | 3N49 | ic50 = 7 uM | 3N4 | C14 H10 O2 S | c1ccc2c(c1.... |
5 | 5JV2 | ic50 ~ 100 uM | 6O3 | C14 H13 N2 O3 P S | Cc1ccc(cc1.... |
6 | 3N5J | ic50 = 6 uM | GO1 | C11 H7 Cl2 N O4 | c1c(cc(c2c.... |
7 | 2F9K | - | ZOL | C5 H10 N2 O7 P2 | c1cn(cn1)C.... |
8 | 3N45 | - | PO4 | O4 P | [O-]P(=O)(.... |
9 | 4LPH | Kd = 9.2 uM | YL3 | C14 H14 N3 O3 P S | Cc1ccc(cc1.... |
10 | 5JV1 | ic50 = 0.86 uM | YL6 | C21 H18 Cl F N3 O3 P S | Cc1ccc(cc1.... |
11 | 4LFV | - | YS4 | C15 H20 N2 O7 P2 | CC(C)Oc1cc.... |
12 | 4LPG | Kd = 55.6 uM | 1MV | C14 H15 N3 O6 P2 S | Cc1ccc(cc1.... |
13 | 2F94 | - | BFQ | C9 H23 N O7 P2 | CCCCC[N@](.... |
14 | 3N6K | Kd = 180 nM | BFH | C15 H11 N O4 | c1ccc2c(c1.... |
15 | 6OAH | ic50 = 1.5 uM | M2V | C21 H19 Cl N3 O3 P S | Cc1ccc(cc1.... |
16 | 5JV0 | ic50 = 1.1 uM | YL5 | C21 H19 F N3 O3 P S | Cc1ccc(cc1.... |
17 | 4H5E | Kd = 0.86 uM | YS4 | C15 H20 N2 O7 P2 | CC(C)Oc1cc.... |
18 | 3N5H | ic50 = 2 uM | GO0 | C11 H7 Cl2 N O4 | c1cc(c2c(c.... |
19 | 6OAG | ic50 = 3.7 uM | M2Y | C21 H19 Cl N3 O3 P S | Cc1ccc(cc1.... |
20 | 4H5D | Kd = 0.58 uM | YS4 | C15 H20 N2 O7 P2 | CC(C)Oc1cc.... |
21 | 2F8C | - | ZOL | C5 H10 N2 O7 P2 | c1cn(cn1)C.... |
22 | 4P0W | - | ZOL | C5 H10 N2 O7 P2 | c1cn(cn1)C.... |
23 | 3N46 | - | PO4 | O4 P | [O-]P(=O)(.... |
24 | 4P0X | - | 1WO | C20 H26 O3 | CC(C)C1=CC.... |
25 | 6N83 | ic50 = 0.54 uM | YL6 | C21 H18 Cl F N3 O3 P S | Cc1ccc(cc1.... |
26 | 4H5C | - | PO4 | O4 P | [O-]P(=O)(.... |
27 | 5DGN | ic50 = 1.2 uM | 59Y | C20 H13 N O2 | c1ccc2c(c1.... |
28 | 4DEM | ic50 = 28 nM | YS4 | C15 H20 N2 O7 P2 | CC(C)Oc1cc.... |
29 | 6N82 | ic50 = 1.1 uM | YF7 | C21 H18 Cl F N3 O3 P S | Cc1ccc(cc1.... |
30 | 3N1V | ic50 > 500 uM | 3N1 | C11 H9 Cl O2 S | Cc1c2cc(cc.... |
31 | 2OPM | - | NI9 | C7 H11 F N O7 P2 | c1cc(c[n+].... |
32 | 5JA0 | Kd = 5.3 uM | FPP | C15 H28 O7 P2 | CC(=CCC/C(.... |
33 | 1YQ7 | - | RIS | C7 H11 N O7 P2 | c1cc(cnc1).... |
34 | 6B07 | - | C6M | C10 H18 N O6 P2 | CCC[N]1=C(.... |
35 | 6B04 | - | C6J | C8 H14 N O6 P2 | C[N]1=C(C=.... |
36 | 2Q58 | - | ZOL | C5 H10 N2 O7 P2 | c1cn(cn1)C.... |
37 | 3LDW | Ki = 10.7 nM | ZOL | C5 H10 N2 O7 P2 | c1cn(cn1)C.... |
38 | 3PH7 | - | GRG | C20 H36 O7 P2 | CC(=CCC/C(.... |
39 | 5HN7 | ic50 = 120 uM | 04M | C26 H35 N O7 S | CCCCCCCCOc.... |
40 | 5HN9 | ic50 = 50 uM | 04W | C24 H31 N O6 | CCCCCCCCCC.... |
41 | 6WW1 | - | 476 | C11 H20 N O6 P2 | CCCCc1ccc[.... |
42 | 4K10 | Kd = 119.5 nM | NI9 | C7 H11 F N O7 P2 | c1cc(c[n+].... |
43 | 1UBY | - | DMA | C5 H12 O7 P2 | CC(=CCO[P@.... |
44 | 1UBX | - | FPP | C15 H28 O7 P2 | CC(=CCC/C(.... |
45 | 1UBW | - | GPP | C10 H20 O7 P2 | CC(=CCC/C(.... |
46 | 4RXE | ic50 = 230 nM | 3YQ | C7 H12 N2 O6 P2 | Cc1cccnc1N.... |
47 | 2EWG | - | M0N | C9 H12 N2 O7 P2 | c1ccn2c(c1.... |
48 | 5AFX | ic50 = 1.2 uM | PVZ | C14 H29 N2 O7 P2 | CCCCCCCCCn.... |
49 | 3DYH | - | 721 | C11 H20 N O7 P2 | CCCCOc1ccc.... |
50 | 2I19 | - | 1BY | C7 H12 N2 O6 P2 | c1ccnc(c1).... |
51 | 3EGT | Ki = 1.26 nM | 722 | C14 H26 N O7 P2 | CCCCCCCOc1.... |
52 | 3EFQ | - | 714 | C15 H28 N O7 P2 | CCCCCCCCOc.... |
53 | 4RXD | ic50 = 300 nM | RIS | C7 H11 N O7 P2 | c1cc(cnc1).... |
54 | 4RXC | ic50 ~ 33 uM | HRX | C8 H13 N O7 P2 | c1cc(cnc1).... |
55 | 3DYG | - | NI9 | C7 H11 F N O7 P2 | c1cc(c[n+].... |
56 | 2P1C | Ki = 21 nM | GG3 | C14 H25 N O7 P2 | C[N@](CCCC.... |
57 | 4DXJ | ic50 = 38 nM | 0M9 | C5 H15 N O6 P2 | CCCNCC(P(=.... |
58 | 3ICN | - | NI9 | C7 H11 F N O7 P2 | c1cc(c[n+].... |
59 | 3ICK | - | M0N | C9 H12 N2 O7 P2 | c1ccn2c(c1.... |
60 | 4DWB | ic50 = 1840 nM | 0M7 | C7 H19 N O6 P2 | CCCCCNCC(P.... |
61 | 4DWG | ic50 = 58 nM | 0M8 | C9 H23 N O6 P2 | CCCCCCCNCC.... |
62 | 3ICM | - | P2H | C13 H16 N O7 P2 | c1ccc(cc1).... |
63 | 3ICZ | - | PB6 | C11 H18 N O6 P2 | CC/C=C/c1c.... |
64 | 1YHL | - | RIS | C7 H11 N O7 P2 | c1cc(cnc1).... |
65 | 3IBA | - | SO4 | O4 S | [O-]S(=O)(.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | ZOL | 1 | 1 |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | IPE | 1 | 1 |
2 | IP8 | 0.617647 | 0.918919 |
3 | 0O3 | 0.589744 | 0.871795 |
4 | 0CJ | 0.536585 | 0.780488 |
5 | P23 | 0.527778 | 0.815789 |
6 | ISY | 0.487805 | 0.85 |
7 | DED | 0.487179 | 0.653061 |
8 | IPR | 0.475 | 0.820513 |
9 | P25 | 0.463415 | 0.825 |
10 | P22 | 0.444444 | 0.710526 |
11 | 43W | 0.439024 | 0.789474 |
12 | 0CH | 0.439024 | 0.731707 |
13 | EIP | 0.431818 | 0.846154 |
14 | DMA | 0.428571 | 0.794872 |
15 | 0JX | 0.428571 | 0.810811 |
16 | 0K2 | 0.418605 | 0.74359 |
17 | BHI | 0.413043 | 0.767442 |
18 | DP6 | 0.408163 | 0.785714 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | RIS | 0.9829 |
2 | NI9 | 0.9420 |
3 | C6J | 0.9402 |
4 | AHD | 0.9365 |
5 | AVJ | 0.9212 |
6 | 3YQ | 0.9118 |
7 | AVI | 0.9020 |
8 | BZS | 0.9014 |
9 | 212 | 0.8986 |
10 | NZ3 | 0.8971 |
11 | GTC | 0.8898 |
12 | ACE PHE | 0.8871 |
13 | NZ2 | 0.8865 |
14 | AVO | 0.8862 |
15 | FLC | 0.8809 |
16 | 49N | 0.8803 |
17 | DNB | 0.8799 |
18 | 0M9 | 0.8797 |
19 | 1BY | 0.8790 |
20 | HCA | 0.8775 |
21 | 2B4 | 0.8773 |
22 | L69 | 0.8757 |
23 | CIT | 0.8739 |
24 | 7UZ | 0.8733 |
25 | PIR | 0.8699 |
26 | 61O | 0.8687 |
27 | B2Y | 0.8634 |
28 | 787 | 0.8620 |
29 | 5ZZ | 0.8610 |
30 | 60Q | 0.8604 |
31 | DMA | 0.8580 |
32 | 1KM | 0.8567 |
33 | 210 | 0.8552 |
34 | BPS | 0.8532 |
35 | 256 | 0.8504 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | IS3 | 0.9735 |
2 | 10D | 0.9529 |
3 | 10E | 0.9483 |
4 | H6P | 0.9440 |
5 | 10G | 0.9433 |
6 | DST | 0.9412 |
7 | 0CN | 0.9411 |
8 | 2JA | 0.9339 |
9 | 0CM | 0.9331 |
10 | 43Q | 0.9304 |
11 | RGP | 0.9261 |
12 | P3S | 0.9259 |
13 | 2E5 | 0.9200 |
14 | 2E4 | 0.9161 |
15 | AZM | 0.9151 |
16 | 2E6 | 0.9145 |
17 | PMV | 0.9124 |
18 | DLT | 0.9121 |
19 | HPO | 0.9081 |
20 | 0CG | 0.9079 |
21 | BGT | 0.9058 |
22 | 6FR | 0.9052 |
23 | I58 | 0.9029 |
24 | AGP | 0.9018 |
25 | G6Q | 0.9009 |
26 | MGB | 0.9008 |
27 | G88 | 0.9005 |
28 | 3PO | 0.8983 |
29 | DG2 | 0.8982 |
30 | ATX | 0.8980 |
31 | PA5 | 0.8962 |
32 | M3L | 0.8957 |
33 | 58X | 0.8948 |
34 | 5DS | 0.8936 |
35 | ZZU | 0.8923 |
36 | DI9 | 0.8915 |
37 | STX | 0.8907 |
38 | CXA | 0.8892 |
39 | HSA | 0.8888 |
40 | DX5 | 0.8882 |
41 | 5SP | 0.8881 |
42 | TX4 | 0.8878 |
43 | 5TO | 0.8855 |
44 | NLQ | 0.8854 |
45 | 88L | 0.8850 |
46 | PAN | 0.8834 |
47 | NFZ | 0.8833 |
48 | CIR | 0.8833 |
49 | PPK | 0.8830 |
50 | 5RP | 0.8824 |
51 | ARG | 0.8824 |
52 | 4TP | 0.8823 |
53 | ALA GLU | 0.8820 |
54 | 0F3 | 0.8819 |
55 | 3CX | 0.8813 |
56 | GGB | 0.8813 |
57 | RES | 0.8811 |
58 | ILO | 0.8811 |
59 | GGG | 0.8808 |
60 | 4NP | 0.8793 |
61 | 2OR | 0.8792 |
62 | EGV | 0.8790 |
63 | PNP | 0.8789 |
64 | PAU | 0.8787 |
65 | DAR | 0.8787 |
66 | 3UF | 0.8784 |
67 | NBB | 0.8784 |
68 | AHL | 0.8776 |
69 | 4MB | 0.8774 |
70 | R52 | 0.8774 |
71 | R5P | 0.8774 |
72 | CU0 | 0.8771 |
73 | NLG | 0.8757 |
74 | M3C | 0.8756 |
75 | 3W3 | 0.8755 |
76 | A5P | 0.8753 |
77 | PTB | 0.8753 |
78 | GVA | 0.8752 |
79 | 2J3 | 0.8749 |
80 | HCT | 0.8743 |
81 | 5LD | 0.8743 |
82 | GRQ | 0.8736 |
83 | 64Z | 0.8733 |
84 | 4NS | 0.8732 |
85 | HRG | 0.8732 |
86 | D5X | 0.8731 |
87 | VFG | 0.8731 |
88 | 3EB | 0.8730 |
89 | DXP | 0.8730 |
90 | HAR | 0.8728 |
91 | HCA | 0.8727 |
92 | HLP | 0.8723 |
93 | 6C5 | 0.8713 |
94 | MZM | 0.8712 |
95 | ASF | 0.8709 |
96 | S6P | 0.8702 |
97 | DEZ | 0.8697 |
98 | 6FG | 0.8697 |
99 | 5OY | 0.8693 |
100 | CPM | 0.8692 |
101 | PML | 0.8691 |
102 | WT2 | 0.8690 |
103 | 1OS | 0.8687 |
104 | M28 | 0.8684 |
105 | B15 | 0.8675 |
106 | XOG | 0.8672 |
107 | KAP | 0.8669 |
108 | FSA | 0.8669 |
109 | 6C8 | 0.8668 |
110 | 2O8 | 0.8666 |
111 | U4G | 0.8663 |
112 | 1PS | 0.8661 |
113 | 5PV | 0.8659 |
114 | HJ7 | 0.8649 |
115 | 1FD | 0.8647 |
116 | GG8 | 0.8647 |
117 | LGT | 0.8646 |
118 | GAE | 0.8643 |
119 | AES | 0.8640 |
120 | E79 | 0.8640 |
121 | IOP | 0.8638 |
122 | API | 0.8637 |
123 | VUR | 0.8637 |
124 | 6PG | 0.8634 |
125 | 3XR | 0.8622 |
126 | DER | 0.8612 |
127 | U7E | 0.8609 |
128 | FM4 | 0.8605 |
129 | 4JE | 0.8599 |
130 | 23N | 0.8596 |
131 | BSC | 0.8587 |
132 | GLY GLY GLY | 0.8579 |
133 | ING | 0.8576 |
134 | 2JJ | 0.8569 |
135 | EUE | 0.8565 |
136 | 0QA | 0.8564 |
137 | K4V | 0.8541 |
138 | LRW | 0.8540 |
139 | CS2 | 0.8539 |
140 | KDG | 0.8525 |
This union binding pocket(no: 1) in the query (biounit: 4lpg.bio1) has 76 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 3KRO | PPV | 30.8475 |
2 | 3KRO | PPV | 30.8475 |
3 | 6W7I | 476 | 49.5601 |
4 | 6VJC | 476 | 49.5601 |
5 | 6W7I | 476 | 49.5601 |
6 | 6VJC | 476 | 49.5601 |
7 | 4JZB | P2H | 49.5601 |
8 | 4JZX | 476 | 49.5601 |
9 | 4JZX | 476 | 49.5601 |
10 | 4JZB | P2H | 49.5601 |
This union binding pocket(no: 2) in the query (biounit: 4lpg.bio1) has 76 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |