- Navigate
- Expand All | Collapse All
- Receptor | Ligand | View in 3D
- Family: 90% | 70% | 50% | site
- External Links
- |
- Download
- 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 101 families. | |||||
1 | 4JR7 | - | GNP | C10 H17 N6 O13 P3 | c1nc2c(n1[.... |
2 | 4JQE | - | ANP | C10 H17 N6 O12 P3 | c1nc(c2c(n.... |
3 | 4MWH | - | ATP | C10 H16 N5 O13 P3 | c1nc(c2c(n.... |
4 | 4LFI | - | GNP | C10 H17 N6 O13 P3 | c1nc2c(n1[.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 8 families. | |||||
1 | 3PXQ | Kd = 37 uM | 2AN | C16 H13 N O3 S | c1ccc(cc1).... |
2 | 2R3N | ic50 = 70 nM | SCZ | C21 H19 N5 | c1ccc(cc1).... |
3 | 1H0V | - | UN4 | C10 H12 N6 O2 | c1[nH]c2c(.... |
4 | 4NJ3 | Kd = 0.3 uM | 2KD | C27 H21 Cl N2 O6 | COC(=O)[C@.... |
5 | 1JSV | - | U55 | C10 H11 N5 O2 S | c1cc(ccc1N.... |
6 | 1OIQ | ic50 = 2.9 uM | HDU | C14 H13 N5 O | Cc1c(n2ccc.... |
7 | 2W17 | ic50 = 0.002 uM | I19 | C24 H30 F N7 O | Cc1ncc(n1C.... |
8 | 2VTP | ic50 = 0.003 uM | LZ9 | C17 H11 F3 N4 O2 | c1cc(c(c(c.... |
9 | 1JVP | ic50 = 1.6 uM | LIG | C15 H11 N3 | c1ccc-2c(c.... |
10 | 1FVT | - | 106 | C14 H11 Br N4 O3 S | c1cc(ccc1N.... |
11 | 4KD1 | - | 1QK | C21 H29 N6 O2 | CCc1cnn2c1.... |
12 | 3LE6 | ic50 = 0.035 uM | 2BZ | C17 H10 Cl N5 O2 | Cc1c-2nc(c.... |
13 | 2VTI | ic50 = 0.66 uM | LZ3 | C14 H12 N4 O3 S | c1ccc2c(c1.... |
14 | 3LFS | Ki = 2.5 uM | A07 | C17 H16 Cl N3 O | CCCC(=O)Nc.... |
15 | 1PXI | - | CK1 | C8 H5 Cl2 N3 S | c1cnc(nc1c.... |
16 | 4LYN | - | 1YG | C20 H23 N3 O2 S2 | C[C@@H](c1.... |
17 | 1YKR | ic50 = 0.56 uM | 628 | C20 H14 Cl2 N4 O3 S | c1cc(c(c(c.... |
18 | 1PXN | Ki = 0.07 uM | CK6 | C15 H15 N5 O S | Cc1c(sc(n1.... |
19 | 2R3J | ic50 = 10 nM | SCJ | C18 H14 Br N5 | c1ccc(cc1).... |
20 | 6Q3F | - | HEW | C5 H5 Br N2 | c1cnc(cc1B.... |
21 | 3IG7 | ic50 = 9 nM | EFP | C18 H22 N4 O3 | CC(=O)NC1C.... |
22 | 2VTS | ic50 = 0.03 uM | LZC | C16 H23 N7 | CC(C)Nc1cc.... |
23 | 1P2A | ic50 = 12 nM | 5BN | C17 H15 F N4 O | c1cc([nH]c.... |
24 | 2BHE | ic50 = 1 uM | BRY | C16 H9 Br N2 O2 | c1ccc2c(c1.... |
25 | 3UNK | ic50 = 15 uM | 0BY | C17 H13 Cl N4 O2 | c1ccc(c(c1.... |
26 | 2VTQ | ic50 = 0.14 uM | LZA | C16 H17 F2 N5 O2 | c1cc(c(c(c.... |
27 | 2C68 | ic50 = 1.8 uM | CT6 | C18 H15 Br N5 | c1cc(cc(c1.... |
28 | 3TIZ | - | 3TI | C17 H13 N O2 | c1ccc2c(c1.... |
29 | 3PXY | ic50 = 5.9 uM | JWS | C10 H11 N5 O2 | COc1ccc(c(.... |
30 | 2R3M | ic50 = 10 nM | SCX | C19 H17 F2 N7 | CCc1cnn2c1.... |
31 | 6HOT | - | CIY | C10 H10 O3 | COc1cc(ccc.... |
32 | 5ORJ | - | ADP | C10 H15 N5 O10 P2 | c1nc(c2c(n.... |
33 | 3MB6 | ic50 = 100 nM | 01I | C16 H8 O6 | c1cc2c(cc(.... |
34 | 5M4F | - | 7FC | C16 H8 Cl2 O5 | c1cc(ccc1C.... |
35 | 6A1C | - | 9NX | C17 H15 Br N4 O2 S | COc1cc(c(c.... |
36 | 6EHU | - | B5E | C25 H24 F3 N3 | CCc1ccccc1.... |
37 | 5CVH | - | ADP | C10 H15 N5 O10 P2 | c1nc(c2c(n.... |
38 | 3BQC | ic50 ~ 2 uM | EMO | C15 H10 O5 | Cc1cc2c(c(.... |
39 | 6L22 | - | E3U | C16 H12 O6 | c1cc(c(c2c.... |
40 | 5N9K | Ki = 0.46 nM | 8QK | C20 H13 Cl2 N O4 | COc1ccc(cc.... |
41 | 5OTQ | - | AUH | C25 H27 N3 O | CCc1ccccc1.... |
42 | 5CU2 | - | 54G | C8 H8 O3 | Cc1ccc(c(c.... |
43 | 5MO5 | - | 4IH | C17 H21 Cl N2 O2 S | CS(=O)(=O).... |
44 | 5M4I | - | 7FC | C16 H8 Cl2 O5 | c1cc(ccc1C.... |
45 | 5MP8 | - | ADP | C10 H15 N5 O10 P2 | c1nc(c2c(n.... |
46 | 6HOR | - | GJK | C11 H12 O3 | CC(=O)/C=C.... |
47 | 4UZH | ic50 = 9800 nM | JVE | C15 H13 F N4 O | c1ccc(c(c1.... |
48 | 6R49 | - | ADP | C10 H15 N5 O10 P2 | c1nc(c2c(n.... |
49 | 6R4A | - | JRT | C17 H17 N3 O | c1ccc(cc1).... |
50 | 5OS1 | Kd = 494 uM | A7H | C10 H11 N O S | CCOc1ccc2c.... |
51 | 2C6E | - | HPM | C28 H31 N7 O4 | COc1cc2c(c.... |
52 | 3H0Y | ic50 = 0.006 uM | 48B | C23 H17 Cl F N5 O2 | c1ccc(c(c1.... |
53 | 4B0G | ic50 = 0.015 uM | VEK | C19 H21 Br N8 O | Cc1cc(no1).... |
54 | 4JBP | ic50 = 41 nM | YPH | C34 H36 N6 O4 | c1ccc(cc1).... |
55 | 3H10 | - | 97B | C30 H25 Cl F2 N6 O | CN1CCN(CC1.... |
56 | 6VPM | - | MLA | C3 H4 O4 | C(C(=O)O)C.... |
57 | 5Y9M | - | NIO | C6 H5 N O2 | c1cc(cnc1).... |
58 | 7A1B | ic50 = 2.36 uM | QXW | C5 H2 Br2 N4 | c1c2c(nc(c.... |
59 | 7A2H | - | QX2 | C6 H2 Br3 N3 | c1[nH]c2c(.... |
60 | 1M2P | - | HNA | C14 H7 N O6 | c1cc2c(c(c.... |
61 | 1LPU | - | BEN | C7 H8 N2 | [H]/N=C(c1.... |
62 | 2QC6 | ic50 = 0.1 uM | G12 | C10 H6 Br2 O3 | CC1=C(C(=O.... |
63 | 4ANM | ic50 = 28 nM | WUL | C15 H14 Br N3 O3 | c1cc2c(cc1.... |
64 | 1DAW | - | ANP | C10 H17 N6 O12 P3 | c1nc(c2c(n.... |
65 | 4RLK | - | E91 | C21 H14 N2 O2 | c1ccc2c(c1.... |
66 | 2OXD | - | K32 | C7 H2 Br4 N2 O | c12c(c(c(c.... |
67 | 1JKL | - | ANP | C10 H17 N6 O12 P3 | c1nc(c2c(n.... |
68 | 3F5G | - | ADP | C10 H15 N5 O10 P2 | c1nc(c2c(n.... |
69 | 5AUZ | ic50 = 98 uM | GEN | C15 H10 O5 | c1cc(ccc1C.... |
70 | 4FG9 | - | ATP | C10 H16 N5 O13 P3 | c1nc(c2c(n.... |
71 | 5L2T | - | 6ZZ | C23 H30 N8 O | CN(C)C(=O).... |
72 | 3GC0 | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
73 | 3MFU | - | ANP | C10 H17 N6 O12 P3 | c1nc(c2c(n.... |
74 | 3C0H | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
75 | 3C0I | - | 3AM | C10 H14 N5 O7 P | c1nc(c2c(n.... |
76 | 3MFS | - | ANP | C10 H17 N6 O12 P3 | c1nc(c2c(n.... |
77 | 5OMY | - | 9YE | C23 H25 N O3 | CC(C)n1c2c.... |
78 | 2YAB | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
79 | 2YAA | - | ATP | C10 H16 N5 O13 P3 | c1nc(c2c(n.... |
80 | 4JR7 | - | GNP | C10 H17 N6 O13 P3 | c1nc2c(n1[.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 9GM | 1 | 1 |
2 | GNP | 1 | 1 |
3 | GDP | 0.839506 | 0.973684 |
4 | GP3 | 0.82716 | 0.948718 |
5 | GTP | 0.809524 | 0.973684 |
6 | GNH | 0.807229 | 0.986842 |
7 | GCP | 0.77907 | 0.948718 |
8 | G1R | 0.77907 | 0.961039 |
9 | GSP | 0.770115 | 0.925 |
10 | 5GP | 0.756098 | 0.960526 |
11 | G | 0.756098 | 0.960526 |
12 | G2R | 0.747253 | 0.936709 |
13 | GMV | 0.747126 | 0.948718 |
14 | GAV | 0.714286 | 0.936709 |
15 | GP2 | 0.712644 | 0.936709 |
16 | G2P | 0.711111 | 0.936709 |
17 | Y9Z | 0.708333 | 0.880952 |
18 | GDD | 0.690722 | 0.936709 |
19 | GKE | 0.690722 | 0.936709 |
20 | GDC | 0.690722 | 0.936709 |
21 | G5P | 0.686869 | 0.948718 |
22 | GPG | 0.684211 | 0.936709 |
23 | GFB | 0.683673 | 0.936709 |
24 | GDR | 0.683673 | 0.936709 |
25 | GTG | 0.683673 | 0.91358 |
26 | GDP BEF | 0.681319 | 0.911392 |
27 | GKD | 0.68 | 0.936709 |
28 | JB2 | 0.68 | 0.936709 |
29 | 6CK | 0.676768 | 0.91358 |
30 | G3A | 0.676768 | 0.948718 |
31 | GTP MG | 0.673913 | 0.935065 |
32 | GDX | 0.673267 | 0.948718 |
33 | ALF 5GP | 0.67033 | 0.86747 |
34 | YGP | 0.663265 | 0.879518 |
35 | GPD | 0.656863 | 0.902439 |
36 | GDP AF3 | 0.645833 | 0.86747 |
37 | GDP ALF | 0.645833 | 0.86747 |
38 | JB3 | 0.641509 | 0.925 |
39 | DBG | 0.640351 | 0.974359 |
40 | G3D | 0.638298 | 0.960526 |
41 | G4P | 0.625 | 0.960526 |
42 | GMP | 0.621951 | 0.857143 |
43 | NGD | 0.62037 | 0.936709 |
44 | GGM | 0.618182 | 0.925926 |
45 | 0O2 | 0.616162 | 0.960526 |
46 | KB7 | 0.612903 | 0.807229 |
47 | 2MD | 0.603604 | 0.870588 |
48 | CAG | 0.60177 | 0.904762 |
49 | FEG | 0.590909 | 0.858824 |
50 | U2G | 0.590909 | 0.91358 |
51 | GDP 7MG | 0.590476 | 0.888889 |
52 | MGD | 0.587719 | 0.870588 |
53 | ZGP | 0.585586 | 0.848837 |
54 | CG2 | 0.580357 | 0.91358 |
55 | KBD | 0.568627 | 0.807229 |
56 | ANP | 0.568421 | 0.922078 |
57 | PGD | 0.567797 | 0.902439 |
58 | MD1 | 0.567797 | 0.870588 |
59 | 3GP | 0.56044 | 0.922078 |
60 | TPG | 0.558333 | 0.822222 |
61 | GH3 | 0.55 | 0.948052 |
62 | KBJ | 0.54717 | 0.77907 |
63 | FE9 | 0.546219 | 0.778947 |
64 | GPX | 0.539216 | 0.922078 |
65 | G4M | 0.539062 | 0.860465 |
66 | DGI | 0.536082 | 0.9 |
67 | BGO | 0.535088 | 0.901235 |
68 | IDP | 0.53125 | 0.947368 |
69 | DGT | 0.53 | 0.9 |
70 | 2GP | 0.526882 | 0.935065 |
71 | G1R G1R | 0.520325 | 0.901235 |
72 | QBQ | 0.515152 | 0.960526 |
73 | I2C FE2 CMO CMO | 0.508197 | 0.811111 |
74 | AGO | 0.504202 | 0.91358 |
75 | P2G | 0.5 | 0.860759 |
76 | G1G | 0.5 | 0.902439 |
77 | MGP | 0.49505 | 0.936709 |
78 | R5I | 0.49505 | 0.922078 |
79 | R7I | 0.49505 | 0.922078 |
80 | PGD O | 0.492063 | 0.831461 |
81 | 6G0 | 0.490196 | 0.936709 |
82 | P1G | 0.489796 | 0.85 |
83 | AKW | 0.483051 | 0.869048 |
84 | DG | 0.474227 | 0.8875 |
85 | DGP | 0.474227 | 0.8875 |
86 | IMP | 0.463918 | 0.934211 |
87 | G2Q | 0.462963 | 0.936709 |
88 | CZF | 0.460784 | 0.909091 |
89 | GPC | 0.459677 | 0.858824 |
90 | G C | 0.459016 | 0.878049 |
91 | GTA | 0.448276 | 0.91358 |
92 | G7M | 0.444444 | 0.924051 |
93 | MAP | 0.439252 | 0.898734 |
94 | B4P | 0.434343 | 0.871795 |
95 | ADP | 0.434343 | 0.896104 |
96 | AP5 | 0.434343 | 0.871795 |
97 | A2D | 0.43299 | 0.871795 |
98 | AT4 | 0.43 | 0.8625 |
99 | SGP | 0.425743 | 0.807229 |
100 | AU1 | 0.425743 | 0.922078 |
101 | BA3 | 0.424242 | 0.871795 |
102 | APC G U | 0.423077 | 0.864198 |
103 | C2E | 0.423077 | 0.897436 |
104 | 35G | 0.423077 | 0.909091 |
105 | PCG | 0.423077 | 0.909091 |
106 | HEJ | 0.421569 | 0.896104 |
107 | ATP | 0.421569 | 0.896104 |
108 | ACQ | 0.419048 | 0.873418 |
109 | 5GP 5GP | 0.419048 | 0.860759 |
110 | AQP | 0.417476 | 0.896104 |
111 | 5FA | 0.417476 | 0.896104 |
112 | 01G | 0.417391 | 0.880952 |
113 | UNP | 0.415842 | 0.810127 |
114 | AN2 | 0.415842 | 0.909091 |
115 | 6AD | 0.415094 | 0.821429 |
116 | M33 | 0.411765 | 0.860759 |
117 | ITT | 0.411765 | 0.846154 |
118 | JSQ | 0.409524 | 0.851852 |
119 | HFD | 0.409524 | 0.851852 |
120 | ACP | 0.407767 | 0.873418 |
121 | KG4 | 0.407767 | 0.873418 |
122 | 6YZ | 0.407407 | 0.873418 |
123 | AR6 | 0.403846 | 0.871795 |
124 | APR | 0.403846 | 0.871795 |
125 | A4P | 0.403226 | 0.848837 |
126 | UCG | 0.402985 | 0.888889 |
127 | M7G A2M G | 0.4 | 0.791209 |
128 | AD9 | 0.4 | 0.873418 |
129 | AGS | 0.4 | 0.851852 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | BEF GDP | 0.9966 |
2 | ALF GDP | 0.9853 |
3 | BEF ADP | 0.9788 |
4 | DTP | 0.9719 |
5 | ADP BEF | 0.9564 |
6 | ADP ALF | 0.9518 |
7 | GDP MG | 0.9489 |
8 | ADP AF3 | 0.9407 |
9 | UTP | 0.9203 |
10 | ADP MG | 0.9170 |
11 | CTP | 0.9164 |
12 | ATF | 0.9160 |
13 | MGT | 0.9145 |
14 | P5A | 0.9069 |
15 | APC | 0.8983 |
16 | AMO | 0.8940 |
17 | DSZ | 0.8934 |
18 | SSA | 0.8828 |
19 | TSB | 0.8826 |
20 | A12 | 0.8814 |
21 | ATP MG | 0.8808 |
22 | 8X1 | 0.8806 |
23 | PR8 | 0.8796 |
24 | DAT | 0.8750 |
25 | 5AL | 0.8746 |
26 | MGO | 0.8726 |
27 | NSS | 0.8721 |
28 | G5A | 0.8710 |
29 | 3AT | 0.8675 |
30 | SRP | 0.8665 |
31 | SAM | 0.8658 |
32 | TAT | 0.8655 |
33 | A5A | 0.8651 |
34 | 4AD | 0.8639 |
35 | KAA | 0.8631 |
36 | 8DG | 0.8607 |
37 | VO4 ADP | 0.8602 |
38 | GCP G | 0.8590 |
39 | ADX | 0.8588 |
40 | ANP MG | 0.8566 |
41 | TTP | 0.8526 |
This union binding pocket(no: 1) in the query (biounit: 4jr7.bio1) has 23 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 6LVK | EVC | 21.0863 |
2 | 3SRV | S19 | 21.6607 |
3 | 3IOK | 1P6 | 21.7252 |
4 | 3E8N | ATP | 23.1672 |
5 | 3E8N | VRA | 23.1672 |
6 | 4WB7 | ATP | 23.5294 |
7 | 6YNC | 7CT | 24.9292 |
8 | 2QCS | ANP | 25.1429 |
9 | 5IZF | 6J9 AZ1 DAR ACA DAR NH2 | 25.9259 |
10 | 4WB6 | ATP | 26.2857 |
11 | 3LXN | MI1 | 27.9874 |
12 | 1XJD | STU | 28.0749 |
13 | 4N70 | 2HX | 28.3422 |
14 | 6OVA | N9G | 29.9003 |
15 | 4FG8 | ATP | 30.4762 |
16 | 2JLD | AG1 | 31.016 |
17 | 2JLD | AG1 | 31.016 |
18 | 5WO4 | B7V | 31.1258 |
19 | 4UX9 | ANP | 33.7912 |
20 | 4UX9 | ANP | 33.7912 |
21 | 2VZ6 | FEF | 34.1853 |
22 | 1PHK | ATP | 35.2349 |
23 | 2VN9 | GVD | 36.5448 |
24 | 2VN9 | GVD | 36.5448 |
25 | 3RWP | ABQ | 37.7005 |
26 | 3RWP | ABQ | 37.7005 |
27 | 4NST | AF3 | 40.9091 |
28 | 2XMY | CDK | 44.6309 |
29 | 5HQ0 | LZ9 | 45.0331 |