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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 24 families. | |||||
1 | 6CW7 | - | THG | C19 H23 N7 O6 | c1cc(ccc1C.... |
2 | 4QLG | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
3 | 4RGC | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
4 | 5UIP | - | 8DM | C12 H14 N2 O5 | c1cc(ccc1C.... |
5 | 5Z6J | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
6 | 1RB2 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
7 | 1RA9 | Kd = 24 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
8 | 3QYL | Ki = 1 uM | 7ME | C9 H14 N4 | C[C@H]1CCc.... |
9 | 1RA1 | Kd = 24 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
10 | 1RX6 | - | DDF | C21 H25 N5 O6 | c1cc(ccc1C.... |
11 | 6MTH | - | DHF | C19 H21 N7 O6 | c1cc(ccc1C.... |
12 | 1JOM | - | FFO | C20 H23 N7 O7 | c1cc(ccc1C.... |
13 | 2D0K | Kd = 9.51 uM | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
14 | 1DRA | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
15 | 6MT8 | - | DHF | C19 H21 N7 O6 | c1cc(ccc1C.... |
16 | 1RC4 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
17 | 5Z6M | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
18 | 2ANQ | ic50 = 0.075 uM | C1A | C14 H22 N8 S2 | [H]/N=C(/N.... |
19 | 4PSY | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
20 | 4KJJ | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
21 | 5CCC | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
22 | 3QYO | Ki = 7 uM | Q24 | C8 H8 N4 | c1ccc2c(c1.... |
23 | 6DFR | Kd = 24 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
24 | 4P68 | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
25 | 1RX1 | Kd = 24 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
26 | 1TDR | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
27 | 3OCH | - | 2MX | C49 H62 N18 O8 | CN(Cc1cnc2.... |
28 | 7DFR | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
29 | 4PSS | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
30 | 6CXK | - | DHF | C19 H21 N7 O6 | c1cc(ccc1C.... |
31 | 5UJX | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
32 | 6MR9 | - | THG | C19 H23 N7 O6 | c1cc(ccc1C.... |
33 | 2DRC | Kd = 0.13 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
34 | 3R33 | Ki = 0.8 uM | 6ME | C9 H14 N4 | C[C@H]1CCc.... |
35 | 1RB3 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
36 | 1DHI | Kd = 55 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
37 | 1DYI | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
38 | 1RA2 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
39 | 4DFR | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
40 | 4PST | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
41 | 5UIO | - | 8DM | C12 H14 N2 O5 | c1cc(ccc1C.... |
42 | 3DAU | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
43 | 4NX7 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
44 | 3QL3 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
45 | 4PTH | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
46 | 4GH8 | Kd = 2.6 uM | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
47 | 4P3R | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
48 | 3QL0 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
49 | 4P66 | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
50 | 5W3Q | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
51 | 5CC9 | - | DDF | C21 H25 N5 O6 | c1cc(ccc1C.... |
52 | 1DRB | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
53 | 1RG7 | Kd = 0.7 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
54 | 1DDS | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
55 | 1DRH | Kd = 24 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
56 | 6CYV | - | DHF | C19 H21 N7 O6 | c1cc(ccc1C.... |
57 | 4QLF | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
58 | 1RH3 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
59 | 1RA8 | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
60 | 1DHJ | Kd = 281 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
61 | 4PTJ | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
62 | 1RX3 | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
63 | 5UIH | Kd = 0.188 mM | 8CV | C10 H15 N5 | [H]/N=C(/N.... |
64 | 5Z6F | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
65 | 1DYH | - | DZF | C20 H20 N6 O6 | c1cc(ccc1C.... |
66 | 1RX9 | Kd = 24 uM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
67 | 3DRC | Kd = 0.7 nM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
68 | 1DDR | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
69 | 1JOL | - | FFO | C20 H23 N7 O7 | c1cc(ccc1C.... |
70 | 6CQA | - | PQD | C17 H16 N6 | c1cc(cc(c1.... |
71 | 1RX4 | - | DDF | C21 H25 N5 O6 | c1cc(ccc1C.... |
72 | 1RA3 | - | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
73 | 5Z6L | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
74 | 4P3Q | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
75 | 4KJK | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
76 | 1RF7 | - | DHF | C19 H21 N7 O6 | c1cc(ccc1C.... |
77 | 1RX5 | - | DDF | C21 H25 N5 O6 | c1cc(ccc1C.... |
78 | 4QLE | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
79 | 1RX2 | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
80 | 1RX7 | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
81 | 4NX6 | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
82 | 5Z6K | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
83 | 1DYJ | - | DDF | C21 H25 N5 O6 | c1cc(ccc1C.... |
84 | 4KJL | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
85 | 3IA4 | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
86 | 4OR7 | ic50 = 23 nM | 25U | C19 H18 N6 | CCc1c(c(nc.... |
87 | 5DXV | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 15 families. | |||||
1 | 6CW7 | - | THG | C19 H23 N7 O6 | c1cc(ccc1C.... |
2 | 4QLG | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
3 | 4RGC | - | FOL | C19 H19 N7 O6 | c1cc(ccc1C.... |
4 | 5UIP | - | 8DM | C12 H14 N2 O5 | c1cc(ccc1C.... |
5 | 5Z6J | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
6 | 1RB2 | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
7 | 3FQC | ic50 = 0.064 uM | 55V | C19 H24 N4 O3 | Cc1c(c(nc(.... |
8 | 3SQY | Ki = 2.7 nM | Q11 | C15 H14 N4 O | COc1ccccc1.... |
9 | 3FQZ | ic50 = 0.17 uM | 11F | C22 H22 N4 O | Cc1c(c(nc(.... |
10 | 3FRF | Ki = 0.003 uM | XCF | C19 H22 N4 O3 | COc1cc(c2c.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | FOL | 1 | 1 |
2 | 28Z | 0.617647 | 0.967742 |
3 | 29D | 0.617647 | 0.967742 |
4 | 29C | 0.617647 | 0.967742 |
5 | DZF | 0.58 | 0.983333 |
6 | 04J | 0.545455 | 0.885246 |
7 | FGD | 0.524752 | 0.95 |
8 | DHF | 0.514563 | 0.863636 |
9 | 9L9 | 0.45 | 0.791045 |
10 | FON | 0.447368 | 0.802817 |
11 | 3TZ | 0.447368 | 0.863636 |
12 | THF | 0.446429 | 0.780822 |
13 | 83A | 0.445455 | 0.921875 |
14 | TLL | 0.436975 | 0.75 |
15 | LYA | 0.429907 | 0.875 |
16 | FFO | 0.429825 | 0.802817 |
17 | THG | 0.428571 | 0.863636 |
18 | 1YJ | 0.428571 | 0.863636 |
19 | C2F | 0.421053 | 0.77027 |
20 | MTX | 0.410714 | 0.779412 |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | NAP | 1 | 1 |
2 | NA0 | 0.881356 | 0.986301 |
3 | TAP | 0.872881 | 0.934211 |
4 | NDO | 0.840336 | 0.972603 |
5 | NAD | 0.811966 | 0.986111 |
6 | N01 | 0.733871 | 0.958904 |
7 | NAD IBO | 0.716667 | 0.972222 |
8 | NAD TDB | 0.716667 | 0.972222 |
9 | A3D | 0.712 | 0.972603 |
10 | NBP | 0.707692 | 0.935065 |
11 | NHD | 0.68254 | 0.958904 |
12 | NJP | 0.661417 | 0.972973 |
13 | NFD | 0.658915 | 0.934211 |
14 | DND | 0.619048 | 0.959459 |
15 | AMP NAD | 0.606061 | 0.958904 |
16 | ZID | 0.605839 | 0.972603 |
17 | NAQ | 0.59854 | 0.922078 |
18 | ATR | 0.59292 | 0.917808 |
19 | NAE | 0.591241 | 0.946667 |
20 | NDE | 0.58042 | 0.986301 |
21 | A22 | 0.571429 | 0.958904 |
22 | NAJ | 0.567164 | 0.986111 |
23 | A2R | 0.563025 | 0.932432 |
24 | NDC | 0.561644 | 0.922078 |
25 | NA7 | 0.552846 | 0.907895 |
26 | ODP | 0.551471 | 0.935065 |
27 | A2P | 0.539823 | 0.930556 |
28 | 8ID | 0.537313 | 0.910256 |
29 | NAD BBN | 0.525974 | 0.865854 |
30 | NPW | 0.525547 | 0.8875 |
31 | NZQ | 0.521739 | 0.910256 |
32 | CNA | 0.521739 | 0.959459 |
33 | NAD CJ3 | 0.519231 | 0.835294 |
34 | NDP | 0.514493 | 0.922078 |
35 | PO4 PO4 A A A A PO4 | 0.503937 | 0.930556 |
36 | 1DG | 0.503401 | 0.922078 |
37 | DG1 | 0.503401 | 0.922078 |
38 | TXP | 0.5 | 0.922078 |
39 | NMN AMP PO4 | 0.492958 | 0.921053 |
40 | XNP | 0.492958 | 0.875 |
41 | 25L | 0.492308 | 0.958904 |
42 | 25A | 0.492063 | 0.972222 |
43 | NAD NDT | 0.490909 | 0.747368 |
44 | NMN | 0.486726 | 0.888889 |
45 | NGD | 0.485714 | 0.935065 |
46 | 9JJ | 0.481707 | 0.8875 |
47 | 2AM | 0.477876 | 0.891892 |
48 | NDP DTT | 0.461538 | 0.843373 |
49 | ADP | 0.458333 | 0.945205 |
50 | ADP MG | 0.454545 | 0.944444 |
51 | ADP BEF | 0.454545 | 0.944444 |
52 | A7R | 0.452555 | 0.846154 |
53 | PAP | 0.451613 | 0.931507 |
54 | A2D | 0.445378 | 0.945205 |
55 | AN2 | 0.442623 | 0.932432 |
56 | 7L1 | 0.441558 | 0.777778 |
57 | ADP PO3 | 0.44 | 0.944444 |
58 | AGS | 0.44 | 0.896104 |
59 | ATP MG | 0.44 | 0.944444 |
60 | M33 | 0.439024 | 0.906667 |
61 | AR6 AR6 | 0.438849 | 0.945205 |
62 | BA3 | 0.438017 | 0.945205 |
63 | VO4 ADP | 0.4375 | 0.945946 |
64 | BEF ADP | 0.436508 | 0.918919 |
65 | OAD | 0.43609 | 0.92 |
66 | ADP BMA | 0.43609 | 0.92 |
67 | DQV | 0.435714 | 0.958904 |
68 | HEJ | 0.435484 | 0.945205 |
69 | ATP | 0.435484 | 0.945205 |
70 | OOB | 0.435115 | 0.958904 |
71 | AP5 | 0.434426 | 0.945205 |
72 | B4P | 0.434426 | 0.945205 |
73 | GAP | 0.433071 | 0.92 |
74 | 0WD | 0.432432 | 0.922078 |
75 | 5FA | 0.432 | 0.945205 |
76 | 2A5 | 0.432 | 0.87013 |
77 | AQP | 0.432 | 0.945205 |
78 | AT4 | 0.430894 | 0.907895 |
79 | HQG | 0.430769 | 0.932432 |
80 | 00A | 0.428571 | 0.909091 |
81 | 8LQ | 0.427481 | 0.907895 |
82 | DAL AMP | 0.427481 | 0.932432 |
83 | CA0 | 0.427419 | 0.92 |
84 | ANP MG | 0.426357 | 0.932432 |
85 | ALF ADP | 0.426357 | 0.871795 |
86 | 9X8 | 0.425373 | 0.871795 |
87 | KG4 | 0.424 | 0.92 |
88 | ACP | 0.424 | 0.92 |
89 | NAJ PZO | 0.423841 | 0.897436 |
90 | 9SN | 0.423358 | 0.897436 |
91 | WAQ | 0.422222 | 0.884615 |
92 | ACQ | 0.421875 | 0.92 |
93 | V3L | 0.421875 | 0.945205 |
94 | ADQ | 0.421053 | 0.92 |
95 | AR6 | 0.420635 | 0.918919 |
96 | APR | 0.420635 | 0.918919 |
97 | ATP A | 0.42029 | 0.958333 |
98 | ATP A A A | 0.42029 | 0.958333 |
99 | CO7 | 0.419753 | 0.786517 |
100 | 3OD | 0.419118 | 0.92 |
101 | 1ZZ | 0.419118 | 0.841463 |
102 | DLL | 0.41791 | 0.958904 |
103 | AD9 | 0.417323 | 0.92 |
104 | OVE | 0.416667 | 0.857143 |
105 | NAX | 0.416667 | 0.875 |
106 | QA7 | 0.416667 | 0.896104 |
107 | MYR AMP | 0.416058 | 0.841463 |
108 | AV2 | 0.415385 | 0.868421 |
109 | A3P | 0.414634 | 0.944444 |
110 | NNR | 0.414414 | 0.72973 |
111 | ALF ADP 3PG | 0.413793 | 0.8625 |
112 | OMR | 0.413793 | 0.831325 |
113 | 6YZ | 0.412214 | 0.92 |
114 | ANP | 0.410853 | 0.92 |
115 | A1R | 0.410448 | 0.860759 |
116 | 45A | 0.409836 | 0.893333 |
117 | ABM | 0.409836 | 0.893333 |
118 | AMP | 0.408333 | 0.944444 |
119 | A | 0.408333 | 0.944444 |
120 | SON | 0.408 | 0.933333 |
121 | PPS | 0.407692 | 0.829268 |
122 | 8LE | 0.407692 | 0.896104 |
123 | 5AL | 0.407692 | 0.932432 |
124 | NAI | 0.406897 | 0.909091 |
125 | 7D3 | 0.406504 | 0.857143 |
126 | AMP MG | 0.404959 | 0.930556 |
127 | ADX | 0.404762 | 0.829268 |
128 | ATF | 0.40458 | 0.907895 |
129 | 3UK | 0.404412 | 0.945946 |
130 | AMP DBH | 0.404255 | 0.894737 |
131 | 139 | 0.402685 | 0.875 |
132 | 50T | 0.401575 | 0.906667 |
133 | 8LH | 0.401515 | 0.907895 |
134 | SRP | 0.401515 | 0.907895 |
135 | B5V | 0.40146 | 0.933333 |
136 | 3AM | 0.4 | 0.90411 |
137 | B5M | 0.4 | 0.921053 |
138 | A3R | 0.4 | 0.860759 |
139 | KMQ | 0.4 | 0.883117 |
140 | FA5 | 0.4 | 0.933333 |
This union binding pocket(no: 1) in the query (biounit: 2drc.bio1) has 125 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 2drc.bio1) has 126 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |