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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 9 families. | |||||
1 | 6D4V | ic50 = 0.23 uM | FWM | C21 H27 N3 O3 S | c1cc2cnccc.... |
2 | 5OU3 | Ki = 0.61 uM | AUN | C22 H20 Br N5 O2 | C[C@@H](C(.... |
3 | 6D4R | ic50 = 1.1 uM | FWY | C20 H19 N4 O5 S | c1cc(cc(c1.... |
4 | 6D4T | ic50 = 0.12 uM | FWS | C22 H22 N4 O5 S | C[C@H]1CN(.... |
5 | 5OU1 | Ki = 0.86 uM | AUQ | C16 H16 I N O3 | C[C@@H](C(.... |
6 | 5K4Z | Kd = 0.7 uM | 6Q8 | C20 H18 F N5 O3 S | Cc1c(c([nH.... |
7 | 5OU2 | Ki = 609 uM | 36Y | C9 H7 Br N2 | c1cc(ccc1c.... |
8 | 5J5R | Ki = 130 nM | 6G1 | C20 H25 N3 O3 S | c1cc2cnccc.... |
9 | 6D4S | ic50 = 0.9 uM | FWV | C20 H18 Cl2 N4 O3 S | c1cc2cnccc.... |
10 | 6D4U | ic50 = 1.98 uM | FWP | C23 H25 N3 O5 S | COc1ccc(c(.... |
11 | 5K4X | ic50 = 0.38 uM | 6Q9 | C12 H13 N5 O2 S | Cc1c(c(n[n.... |
12 | 6D4Q | ic50 = 0.83 uM | FWG | C21 H27 N3 O3 S | c1cc2cnccc.... |
13 | 6D4W | - | FWJ | C21 H20 F N3 O3 S | c1cc2cnccc.... |
14 | 4ZQN | Ki = 17 nM | 4QO | C22 H26 Cl N3 O2 | CC(=C)c1cc.... |
15 | 4ZQO | Ki = 14 nM | Q67 | C21 H16 Cl2 N4 O2 | C[C@@H](C(.... |
16 | 4ZQP | Ki = 1580 nM | KP3 | C28 H32 N8 O8 | Cc1c2c(c(c.... |
17 | 4ZQM | - | XMP | C10 H14 N4 O9 P | c1[nH+]c2c.... |
18 | 5AHM | - | IMP | C10 H13 N4 O8 P | c1nc2c(n1[.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 3 families. | |||||
1 | 5MCP | - | ATP | C10 H16 N5 O13 P3 | c1nc(c2c(n.... |
2 | 6RPU | - | G5P | C20 H29 N10 O23 P5 | c1nc(c2c(n.... |
3 | 4Z87 | Ki = 210 uM | GDP | C10 H15 N5 O11 P2 | c1nc2c(n1[.... |
4 | 5TC3 | - | 5GP | C10 H14 N5 O8 P | c1nc2c(n1[.... |
5 | 1PVN | Ki = 0.15 nM | MZP | C9 H12 N3 O9 P | c1[nH+]c(c.... |
6 | 6JIG | - | 5GP | C10 H14 N5 O8 P | c1nc2c(n1[.... |
7 | 6LK4 | Kd = 6.75 uM | GTP | C10 H16 N5 O14 P3 | c1nc2c(n1[.... |
8 | 5AHN | - | IMP | C10 H13 N4 O8 P | c1nc2c(n1[.... |
9 | 1MEW | - | NAD | C21 H27 N7 O14 P2 | c1cc(c[n+].... |
10 | 1ME7 | Ki = 65 nM | RVP | C8 H13 N4 O8 P | c1nc(nn1[C.... |
11 | 1MEH | - | MOA | C17 H20 O6 | Cc1c2c(c(c.... |
12 | 2C6Q | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
13 | 6D4S | ic50 = 0.9 uM | FWV | C20 H18 Cl2 N4 O3 S | c1cc2cnccc.... |
14 | 6D4U | ic50 = 1.98 uM | FWP | C23 H25 N3 O5 S | COc1ccc(c(.... |
15 | 5K4X | ic50 = 0.38 uM | 6Q9 | C12 H13 N5 O2 S | Cc1c(c(n[n.... |
16 | 6D4Q | ic50 = 0.83 uM | FWG | C21 H27 N3 O3 S | c1cc2cnccc.... |
17 | 6D4W | - | FWJ | C21 H20 F N3 O3 S | c1cc2cnccc.... |
18 | 4ZQP | Ki = 1580 nM | KP3 | C28 H32 N8 O8 | Cc1c2c(c(c.... |
19 | 4ZQM | - | XMP | C10 H14 N4 O9 P | c1[nH+]c2c.... |
20 | 5AHM | - | IMP | C10 H13 N4 O8 P | c1nc2c(n1[.... |
21 | 4Z0G | Ki = 600 uM | 5GP | C10 H14 N5 O8 P | c1nc2c(n1[.... |
22 | 4XTI | - | IMP | C10 H13 N4 O8 P | c1nc2c(n1[.... |
23 | 4XTD | - | IMP | C10 H13 N4 O8 P | c1nc2c(n1[.... |
24 | 1ZFJ | - | IMP | C10 H13 N4 O8 P | c1nc2c(n1[.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | IMP | 1 | 1 |
2 | IDP | 0.824324 | 0.986111 |
3 | R7I | 0.759494 | 0.958904 |
4 | R5I | 0.759494 | 0.958904 |
5 | NOS | 0.724638 | 0.835616 |
6 | G | 0.609756 | 0.972603 |
7 | 5GP | 0.609756 | 0.972603 |
8 | DI | 0.578313 | 0.92 |
9 | SIB | 0.549451 | 0.772152 |
10 | 93A | 0.523256 | 0.841463 |
11 | GDP | 0.505495 | 0.959459 |
12 | GP3 | 0.494505 | 0.934211 |
13 | C2R | 0.493827 | 0.891892 |
14 | GTP | 0.489362 | 0.959459 |
15 | GP2 | 0.48913 | 0.922078 |
16 | GNH | 0.483871 | 0.946667 |
17 | G2P | 0.479167 | 0.922078 |
18 | AMZ | 0.47561 | 0.90411 |
19 | SNI | 0.475 | 0.8 |
20 | GMV | 0.473684 | 0.934211 |
21 | GAV | 0.469388 | 0.922078 |
22 | G1R | 0.46875 | 0.946667 |
23 | GCP | 0.46875 | 0.934211 |
24 | AIR | 0.468354 | 0.888889 |
25 | PRT | 0.466019 | 0.972222 |
26 | NIA | 0.464286 | 0.835443 |
27 | GSP | 0.463918 | 0.910256 |
28 | 9GM | 0.463918 | 0.934211 |
29 | GNP | 0.463918 | 0.934211 |
30 | AMP | 0.458824 | 0.90411 |
31 | A | 0.458824 | 0.90411 |
32 | 1RB | 0.458824 | 0.847222 |
33 | ALF 5GP | 0.458333 | 0.875 |
34 | 6SW | 0.456522 | 0.930556 |
35 | GDP BEF | 0.453608 | 0.921053 |
36 | RBZ | 0.453488 | 0.837838 |
37 | GPG | 0.45098 | 0.922078 |
38 | GTP MG | 0.44898 | 0.945946 |
39 | 7RP | 0.448276 | 0.888889 |
40 | GDD | 0.447619 | 0.922078 |
41 | GDC | 0.447619 | 0.922078 |
42 | GKE | 0.447619 | 0.922078 |
43 | IMO | 0.443182 | 0.890411 |
44 | AAM | 0.443182 | 0.90411 |
45 | 7RA | 0.443182 | 0.891892 |
46 | FAI | 0.443182 | 0.90411 |
47 | RMB | 0.443182 | 0.835616 |
48 | P2P | 0.443182 | 0.864865 |
49 | JLN | 0.443182 | 0.90411 |
50 | G2R | 0.441176 | 0.922078 |
51 | G7M | 0.43956 | 0.934211 |
52 | 6MZ | 0.438202 | 0.891892 |
53 | XMP | 0.438202 | 0.932432 |
54 | IRN | 0.435897 | 0.830986 |
55 | Y9Z | 0.433962 | 0.865854 |
56 | PMO | 0.433333 | 0.813333 |
57 | 71V | 0.433333 | 0.825 |
58 | GDP AF3 | 0.431373 | 0.875 |
59 | GDP ALF | 0.431373 | 0.875 |
60 | JB2 | 0.431193 | 0.922078 |
61 | GKD | 0.431193 | 0.922078 |
62 | GDR | 0.429907 | 0.922078 |
63 | GFB | 0.429907 | 0.922078 |
64 | G3A | 0.425926 | 0.934211 |
65 | 6CK | 0.425926 | 0.898734 |
66 | YGP | 0.424528 | 0.8875 |
67 | G5P | 0.422018 | 0.934211 |
68 | PGS | 0.419355 | 0.825 |
69 | GTG | 0.416667 | 0.898734 |
70 | RVP | 0.416667 | 0.837838 |
71 | GDX | 0.414414 | 0.934211 |
72 | CZF | 0.412371 | 0.945205 |
73 | GUO | 0.41 | 0.931507 |
74 | GMP | 0.406977 | 0.84 |
75 | U2G | 0.405172 | 0.898734 |
76 | 2SA | 0.40404 | 0.894737 |
77 | OK8 | 0.40404 | 0.868421 |
78 | 6C6 | 0.402062 | 0.846154 |
79 | GPD | 0.401786 | 0.8875 |
No: | Ligand | Similarity coefficient |
---|
No: | Ligand | Similarity coefficient |
---|---|---|
1 | AMP MG | 0.9955 |
2 | IRP | 0.9883 |
3 | LMS | 0.9853 |
4 | ABM | 0.9851 |
5 | SRA | 0.9850 |
6 | FMP | 0.9826 |
7 | MZP | 0.9773 |
8 | 45A | 0.9770 |
9 | EO7 | 0.9769 |
10 | IMU | 0.9747 |
11 | D5M | 0.9716 |
12 | 8OP | 0.9680 |
13 | DA | 0.9634 |
14 | 6CG | 0.9590 |
15 | 8BR | 0.9570 |
16 | A3N | 0.9546 |
17 | ZAS | 0.9545 |
18 | DGP | 0.9534 |
19 | DG | 0.9534 |
20 | AS | 0.9530 |
21 | 5BU | 0.9528 |
22 | AOC | 0.9513 |
23 | PFU | 0.9499 |
24 | 6MA | 0.9489 |
25 | 7D5 | 0.9489 |
26 | 6OG | 0.9483 |
27 | FNU | 0.9480 |
28 | U5P | 0.9477 |
29 | 3DH | 0.9445 |
30 | C | 0.9444 |
31 | M2T | 0.9442 |
32 | UFP | 0.9440 |
33 | NEC | 0.9439 |
34 | NYM | 0.9435 |
35 | UP6 | 0.9433 |
36 | N5O | 0.9431 |
37 | 5FU | 0.9430 |
38 | NMN | 0.9419 |
39 | 8GM | 0.9408 |
40 | 5HM | 0.9408 |
41 | 6RE | 0.9408 |
42 | TKW | 0.9407 |
43 | TMP | 0.9395 |
44 | QBT | 0.9395 |
45 | CNU | 0.9395 |
46 | 5CM | 0.9391 |
47 | MTM | 0.9375 |
48 | BMP | 0.9368 |
49 | BMQ | 0.9363 |
50 | J7C | 0.9360 |
51 | FDM | 0.9341 |
52 | BRU | 0.9338 |
53 | 5HU | 0.9331 |
54 | 16B | 0.9328 |
55 | MTA | 0.9327 |
56 | MTH | 0.9324 |
57 | C5P | 0.9320 |
58 | UMP | 0.9317 |
59 | NCN | 0.9309 |
60 | EP4 | 0.9304 |
61 | DSH | 0.9303 |
62 | 5IU | 0.9288 |
63 | NUP | 0.9272 |
64 | U | 0.9264 |
65 | DC | 0.9250 |
66 | DCM | 0.9250 |
67 | D4M | 0.9250 |
68 | 2DT | 0.9250 |
69 | Z8B | 0.9245 |
70 | H2U | 0.9239 |
71 | 9L3 | 0.9236 |
72 | U6M | 0.9231 |
73 | 8OG | 0.9230 |
74 | S5P | 0.9221 |
75 | ICR | 0.9214 |
76 | PSU | 0.9214 |
77 | PRX | 0.9203 |
78 | SSI | 0.9195 |
79 | O8M | 0.9187 |
80 | CH | 0.9184 |
81 | FN5 | 0.9184 |
82 | DUS | 0.9179 |
83 | NWQ | 0.9174 |
84 | DU | 0.9168 |
85 | UMC | 0.9159 |
86 | JW5 | 0.9157 |
87 | GJV | 0.9137 |
88 | 4X2 | 0.9118 |
89 | O7E | 0.9111 |
90 | 6CN | 0.9084 |
91 | U4S | 0.9082 |
92 | MCF | 0.9078 |
93 | CAR | 0.9050 |
94 | TXS | 0.9042 |
95 | CA0 | 0.9035 |
96 | CMP | 0.9032 |
97 | KG4 | 0.9027 |
98 | DOC | 0.9021 |
99 | ADP | 0.9020 |
100 | DDN | 0.9019 |
101 | U2S | 0.8998 |
102 | 3F5 | 0.8973 |
103 | K8W | 0.8963 |
104 | U3S | 0.8955 |
105 | U1S | 0.8955 |
106 | T3S | 0.8947 |
107 | A3P | 0.8943 |
108 | SP1 | 0.8938 |
109 | N8M | 0.8933 |
110 | NWZ | 0.8916 |
111 | F19 | 0.8915 |
112 | ATM | 0.8906 |
113 | ADX | 0.8901 |
114 | MTE | 0.8900 |
115 | 6AU | 0.8876 |
116 | 2GE | 0.8875 |
117 | SU1 | 0.8868 |
118 | RP1 | 0.8866 |
119 | FMC | 0.8862 |
120 | ADN | 0.8862 |
121 | 7CH | 0.8852 |
122 | 43J | 0.8851 |
123 | A12 | 0.8850 |
124 | ADP MG | 0.8848 |
125 | OMP | 0.8845 |
126 | 3Q1 | 0.8841 |
127 | AN2 | 0.8831 |
128 | SON | 0.8824 |
129 | A2P | 0.8821 |
130 | 7DD | 0.8812 |
131 | BVP | 0.8810 |
132 | NWW | 0.8806 |
133 | AP2 | 0.8789 |
134 | DBM | 0.8781 |
135 | FGN | 0.8774 |
136 | IMH | 0.8773 |
137 | TAL | 0.8768 |
138 | UA2 | 0.8768 |
139 | A4D | 0.8765 |
140 | A8M | 0.8761 |
141 | M33 | 0.8753 |
142 | PCG | 0.8751 |
143 | G5A | 0.8747 |
144 | AT4 | 0.8746 |
145 | 5NB | 0.8738 |
146 | 2OM | 0.8730 |
147 | GAP | 0.8718 |
148 | M7G | 0.8716 |
149 | AD3 | 0.8716 |
150 | DN8 | 0.8714 |
151 | AU1 | 0.8714 |
152 | IXF | 0.8712 |
153 | TBN | 0.8711 |
154 | 5N5 | 0.8709 |
155 | 1BJ | 0.8706 |
156 | FMB | 0.8706 |
157 | DOI | 0.8706 |
158 | 1DA | 0.8704 |
159 | 35G | 0.8704 |
160 | 43G | 0.8701 |
161 | HPR | 0.8689 |
162 | PRH | 0.8689 |
163 | 6SX | 0.8688 |
164 | MSS | 0.8688 |
165 | 5FD | 0.8679 |
166 | DAT | 0.8679 |
167 | INR | 0.8673 |
168 | 8OD | 0.8670 |
169 | MTP | 0.8651 |
170 | 43H | 0.8651 |
171 | GOW | 0.8629 |
172 | VAL TRP | 0.8628 |
173 | FTU | 0.8628 |
174 | 3AD | 0.8627 |
175 | HMK | 0.8621 |
176 | 4ZK | 0.8615 |
177 | RVA | 0.8603 |
178 | 460 | 0.8603 |
179 | CLM | 0.8600 |
180 | GAR | 0.8597 |
181 | GQE | 0.8596 |
182 | 3BH | 0.8590 |
183 | EKH | 0.8576 |
184 | GNG | 0.8574 |
185 | 566 | 0.8565 |
186 | A5A | 0.8562 |
187 | 5ID | 0.8561 |
188 | F13 | 0.8557 |
189 | 468 | 0.8548 |
190 | PUR | 0.8548 |
191 | 3D1 | 0.8518 |
This union binding pocket(no: 1) in the query (biounit: 4zqo.bio1) has 49 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 4zqo.bio1) has 49 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 4zqo.bio1) has 49 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 4) in the query (biounit: 4zqo.bio1) has 49 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 5) in the query (biounit: 4zqo.bio1) has 51 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 6) in the query (biounit: 4zqo.bio1) has 51 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 7) in the query (biounit: 4zqo.bio1) has 51 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 8) in the query (biounit: 4zqo.bio1) has 51 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |