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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 3 families. | |||||
1 | 6REQ | - | 3CP | C25 H42 N7 O18 P3 S | CC(C)(CO[P.... |
2 | 2REQ | - | COA | C21 H36 N7 O16 P3 S | CC(C)(CO[P.... |
3 | 5REQ | - | MCD | C26 H42 N7 O19 P3 | C[C@@H](C(.... |
4 | 4REQ | - | MCA | C25 H40 N7 O19 P3 S | C[C@H](C(=.... |
5 | 7REQ | - | 2CP | C25 H42 N7 O18 P3 S | C[C@@H](CS.... |
6 | 1REQ | - | DCA | C21 H36 N7 O16 P3 | CCNC(=O)CC.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 3 families. | |||||
1 | 6REQ | - | 3CP | C25 H42 N7 O18 P3 S | CC(C)(CO[P.... |
2 | 2REQ | - | COA | C21 H36 N7 O16 P3 S | CC(C)(CO[P.... |
3 | 5REQ | - | MCD | C26 H42 N7 O19 P3 | C[C@@H](C(.... |
4 | 4REQ | - | MCA | C25 H40 N7 O19 P3 S | C[C@H](C(=.... |
5 | 7REQ | - | 2CP | C25 H42 N7 O18 P3 S | C[C@@H](CS.... |
6 | 1REQ | - | DCA | C21 H36 N7 O16 P3 | CCNC(=O)CC.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | MCD | 1 | 1 |
2 | CMX | 0.884298 | 0.977012 |
3 | AMX | 0.876033 | 0.965517 |
4 | HAX | 0.854839 | 0.933333 |
5 | SCD | 0.84252 | 0.977012 |
6 | COA | 0.836066 | 0.954545 |
7 | 0T1 | 0.836066 | 0.954545 |
8 | DCA | 0.834711 | 0.954545 |
9 | FCX | 0.832 | 0.944444 |
10 | 30N | 0.830645 | 0.875 |
11 | CA6 | 0.826772 | 0.886598 |
12 | SCO | 0.824 | 0.977012 |
13 | NMX | 0.820312 | 0.884211 |
14 | ETB | 0.819672 | 0.943182 |
15 | FAM | 0.81746 | 0.933333 |
16 | COS | 0.816 | 0.933333 |
17 | CAO | 0.816 | 0.923077 |
18 | MCA | 0.815385 | 0.966292 |
19 | CAJ | 0.813953 | 0.977273 |
20 | 2CP | 0.80916 | 0.966292 |
21 | CMC | 0.806202 | 0.955056 |
22 | ACO | 0.80315 | 0.966292 |
23 | YZS | 0.79845 | 0.867347 |
24 | OXK | 0.79845 | 0.955056 |
25 | KGP | 0.79845 | 0.867347 |
26 | SOP | 0.79845 | 0.955056 |
27 | A1S | 0.793893 | 0.955056 |
28 | CO6 | 0.792308 | 0.955056 |
29 | 3KK | 0.790698 | 0.955056 |
30 | FYN | 0.790698 | 0.954545 |
31 | CA8 | 0.789474 | 0.848485 |
32 | 3CP | 0.789474 | 0.955056 |
33 | COK | 0.784615 | 0.933333 |
34 | SCA | 0.781955 | 0.955056 |
35 | MLC | 0.780303 | 0.955056 |
36 | 3HC | 0.780303 | 0.94382 |
37 | IVC | 0.780303 | 0.94382 |
38 | 1VU | 0.778626 | 0.944444 |
39 | COF | 0.776119 | 0.913043 |
40 | SO5 | 0.774436 | 0.877551 |
41 | LCV | 0.774436 | 0.877551 |
42 | 2MC | 0.772727 | 0.913979 |
43 | YXS | 0.768657 | 0.867347 |
44 | YXR | 0.768657 | 0.867347 |
45 | KGJ | 0.766917 | 0.894737 |
46 | BCO | 0.766917 | 0.933333 |
47 | 1HE | 0.766917 | 0.934066 |
48 | GRA | 0.764706 | 0.955056 |
49 | 2KQ | 0.762963 | 0.977528 |
50 | HGG | 0.762963 | 0.955056 |
51 | IRC | 0.762963 | 0.94382 |
52 | YE1 | 0.761194 | 0.94382 |
53 | CAA | 0.761194 | 0.94382 |
54 | COO | 0.761194 | 0.933333 |
55 | TGC | 0.759124 | 0.944444 |
56 | 4CA | 0.757353 | 0.923077 |
57 | MC4 | 0.755556 | 0.904255 |
58 | CIC | 0.753623 | 0.955056 |
59 | HXC | 0.751825 | 0.955556 |
60 | KGA | 0.75 | 0.905263 |
61 | BYC | 0.75 | 0.933333 |
62 | COW | 0.75 | 0.923077 |
63 | KFV | 0.75 | 0.876289 |
64 | 1GZ | 0.75 | 0.923077 |
65 | BCA | 0.744526 | 0.923077 |
66 | FAQ | 0.744526 | 0.933333 |
67 | 0ET | 0.742857 | 0.955556 |
68 | CO8 | 0.741007 | 0.955556 |
69 | S0N | 0.741007 | 0.955056 |
70 | 1CZ | 0.741007 | 0.944444 |
71 | 2NE | 0.741007 | 0.913043 |
72 | CS8 | 0.737589 | 0.945055 |
73 | 5F9 | 0.735714 | 0.955556 |
74 | DCC | 0.735714 | 0.955556 |
75 | MFK | 0.735714 | 0.955556 |
76 | 0FQ | 0.735714 | 0.933333 |
77 | UCC | 0.735714 | 0.955556 |
78 | MYA | 0.735714 | 0.955556 |
79 | 4CO | 0.735714 | 0.923077 |
80 | ST9 | 0.735714 | 0.955556 |
81 | UOQ | 0.732394 | 0.955556 |
82 | NHW | 0.732394 | 0.955556 |
83 | NHM | 0.732394 | 0.955556 |
84 | 01A | 0.730496 | 0.893617 |
85 | MRS | 0.727273 | 0.955556 |
86 | MRR | 0.727273 | 0.955556 |
87 | 1CV | 0.725352 | 0.955056 |
88 | HDC | 0.72028 | 0.955556 |
89 | NHQ | 0.719178 | 0.94382 |
90 | HFQ | 0.715278 | 0.913043 |
91 | WCA | 0.713287 | 0.913043 |
92 | YNC | 0.710345 | 0.923077 |
93 | 4KX | 0.708333 | 0.903226 |
94 | 8Z2 | 0.705479 | 0.945055 |
95 | 01K | 0.704698 | 0.955056 |
96 | J5H | 0.69863 | 0.933333 |
97 | DAK | 0.69863 | 0.903226 |
98 | CA3 | 0.679739 | 0.933333 |
99 | COT | 0.677632 | 0.933333 |
100 | COD | 0.676923 | 0.943182 |
101 | 1HA | 0.675497 | 0.913043 |
102 | 93P | 0.675159 | 0.944444 |
103 | F8G | 0.666667 | 0.935484 |
104 | 93M | 0.664596 | 0.944444 |
105 | CCQ | 0.657534 | 0.913979 |
106 | 7L1 | 0.652174 | 0.966292 |
107 | CA5 | 0.647799 | 0.893617 |
108 | N9V | 0.635135 | 0.902174 |
109 | UCA | 0.63354 | 0.955556 |
110 | CO7 | 0.627586 | 0.933333 |
111 | COA FLC | 0.618705 | 0.921348 |
112 | OXT | 0.604651 | 0.914894 |
113 | 4BN | 0.588571 | 0.914894 |
114 | 5TW | 0.588571 | 0.914894 |
115 | JBT | 0.581006 | 0.915789 |
116 | BSJ | 0.574713 | 0.923913 |
117 | PAP | 0.563025 | 0.793103 |
118 | PLM COA | 0.55414 | 0.923077 |
119 | COA PLM | 0.55414 | 0.923077 |
120 | HMG | 0.551282 | 0.922222 |
121 | ASP ASP ASP ILE CMC NH2 | 0.538462 | 0.912088 |
122 | A3P | 0.512605 | 0.781609 |
123 | PPS | 0.512 | 0.71875 |
124 | ACE SER ASP ALY THR NH2 COA | 0.502732 | 0.933333 |
125 | 0WD | 0.493151 | 0.771739 |
126 | SFC | 0.48503 | 0.934066 |
127 | RFC | 0.48503 | 0.934066 |
128 | 191 | 0.465839 | 0.848485 |
129 | PTJ | 0.463235 | 0.873563 |
130 | 3AM | 0.45 | 0.770115 |
131 | 48N | 0.441379 | 0.831461 |
132 | A22 | 0.440298 | 0.795455 |
133 | PUA | 0.43871 | 0.802198 |
134 | F2R | 0.437086 | 0.866667 |
135 | A2D | 0.435484 | 0.784091 |
136 | PAJ | 0.433824 | 0.885057 |
137 | HQG | 0.432836 | 0.816092 |
138 | YLB | 0.432432 | 0.909091 |
139 | 3OD | 0.431655 | 0.827586 |
140 | AGS | 0.430769 | 0.769231 |
141 | SAP | 0.430769 | 0.769231 |
142 | ATR | 0.430769 | 0.781609 |
143 | 9BG | 0.427632 | 0.771739 |
144 | ADP | 0.425197 | 0.804598 |
145 | A2R | 0.422222 | 0.816092 |
146 | YLP | 0.421769 | 0.909091 |
147 | TXA | 0.421429 | 0.818182 |
148 | 8LE | 0.421053 | 0.850575 |
149 | 8LQ | 0.419118 | 0.83908 |
150 | BA3 | 0.417323 | 0.784091 |
151 | NA7 | 0.417266 | 0.83908 |
152 | OAD | 0.417266 | 0.827586 |
153 | HEJ | 0.415385 | 0.804598 |
154 | ATP | 0.415385 | 0.804598 |
155 | B4P | 0.414062 | 0.784091 |
156 | AP5 | 0.414062 | 0.784091 |
157 | AR6 | 0.412214 | 0.804598 |
158 | APR | 0.412214 | 0.804598 |
159 | 2A5 | 0.412214 | 0.827586 |
160 | AQP | 0.412214 | 0.804598 |
161 | 5FA | 0.412214 | 0.804598 |
162 | BIS | 0.411348 | 0.8 |
163 | AN2 | 0.410853 | 0.795455 |
164 | 5AL | 0.410448 | 0.816092 |
165 | M33 | 0.407692 | 0.795455 |
166 | ATF | 0.407407 | 0.777778 |
167 | A A A | 0.407143 | 0.795455 |
168 | 9X8 | 0.407143 | 0.788889 |
169 | OMR | 0.406667 | 0.897727 |
170 | 8QN | 0.405797 | 0.816092 |
171 | KG4 | 0.40458 | 0.806818 |
172 | 8LH | 0.404412 | 0.83908 |
173 | SRP | 0.404412 | 0.83908 |
174 | WAQ | 0.404255 | 0.862069 |
175 | J4G | 0.404255 | 0.850575 |
176 | ANP | 0.402985 | 0.786517 |
177 | ADQ | 0.402878 | 0.806818 |
178 | NB8 | 0.401408 | 0.811111 |
179 | 1ZZ | 0.401408 | 0.886364 |
180 | APU | 0.401316 | 0.769231 |
181 | NJP | 0.4 | 0.788889 |
182 | AHX | 0.4 | 0.811111 |
183 | AT4 | 0.4 | 0.777778 |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | SCD | 1 | 1 |
2 | CMX | 0.900826 | 1 |
3 | AMX | 0.861789 | 0.988235 |
4 | SCO | 0.854839 | 1 |
5 | MCD | 0.84252 | 0.977012 |
6 | HAX | 0.84127 | 0.954545 |
7 | COA | 0.822581 | 0.976744 |
8 | 0T1 | 0.822581 | 0.976744 |
9 | DCA | 0.821138 | 0.954023 |
10 | 30N | 0.81746 | 0.893617 |
11 | CAO | 0.81746 | 0.94382 |
12 | COS | 0.81746 | 0.954545 |
13 | CA6 | 0.813953 | 0.865979 |
14 | SCA | 0.810606 | 0.977012 |
15 | NMX | 0.807692 | 0.903226 |
16 | CMC | 0.807692 | 0.977012 |
17 | ETB | 0.806452 | 0.920455 |
18 | ACO | 0.804688 | 0.94382 |
19 | FCX | 0.804688 | 0.965909 |
20 | 3CP | 0.804511 | 0.977012 |
21 | CAJ | 0.801527 | 0.977012 |
22 | OXK | 0.8 | 0.977012 |
23 | MLC | 0.795455 | 0.977012 |
24 | CO6 | 0.793893 | 0.954545 |
25 | GRA | 0.792593 | 0.977012 |
26 | FYN | 0.792308 | 0.976744 |
27 | 3KK | 0.792308 | 0.954545 |
28 | FAM | 0.790698 | 0.954545 |
29 | COK | 0.78626 | 0.954545 |
30 | SOP | 0.78626 | 0.954545 |
31 | A1S | 0.781955 | 0.954545 |
32 | 1VU | 0.780303 | 0.94382 |
33 | 2KQ | 0.777778 | 0.955056 |
34 | HGG | 0.777778 | 0.977012 |
35 | CA8 | 0.777778 | 0.865979 |
36 | MCA | 0.776119 | 0.965909 |
37 | 2MC | 0.774436 | 0.913043 |
38 | KGP | 0.772727 | 0.865979 |
39 | YZS | 0.772727 | 0.865979 |
40 | MC4 | 0.77037 | 0.903226 |
41 | 2CP | 0.77037 | 0.965909 |
42 | KGJ | 0.768657 | 0.893617 |
43 | 1HE | 0.768657 | 0.933333 |
44 | BCO | 0.768657 | 0.954545 |
45 | IVC | 0.768657 | 0.965517 |
46 | 3HC | 0.768657 | 0.965517 |
47 | 1CZ | 0.768116 | 0.965909 |
48 | KFV | 0.764706 | 0.875 |
49 | COF | 0.764706 | 0.933333 |
50 | COO | 0.762963 | 0.954545 |
51 | CAA | 0.762963 | 0.965517 |
52 | TGC | 0.76087 | 0.965909 |
53 | BCA | 0.759124 | 0.94382 |
54 | YXR | 0.757353 | 0.865979 |
55 | YXS | 0.757353 | 0.865979 |
56 | CIC | 0.755396 | 0.977012 |
57 | HXC | 0.753623 | 0.933333 |
58 | KGA | 0.751825 | 0.904255 |
59 | BYC | 0.751825 | 0.954545 |
60 | COW | 0.751825 | 0.94382 |
61 | IRC | 0.751825 | 0.965517 |
62 | 1GZ | 0.751825 | 0.94382 |
63 | 1CV | 0.751773 | 0.977012 |
64 | LCV | 0.75 | 0.876289 |
65 | YE1 | 0.75 | 0.965517 |
66 | SO5 | 0.75 | 0.876289 |
67 | NHW | 0.746479 | 0.933333 |
68 | NHM | 0.746479 | 0.933333 |
69 | UOQ | 0.746479 | 0.933333 |
70 | 4CA | 0.746377 | 0.94382 |
71 | FAQ | 0.746377 | 0.954545 |
72 | CO8 | 0.742857 | 0.933333 |
73 | MFK | 0.737589 | 0.933333 |
74 | DCC | 0.737589 | 0.933333 |
75 | 5F9 | 0.737589 | 0.933333 |
76 | MYA | 0.737589 | 0.933333 |
77 | ST9 | 0.737589 | 0.933333 |
78 | UCC | 0.737589 | 0.933333 |
79 | 0ET | 0.732394 | 0.933333 |
80 | 2NE | 0.730496 | 0.933333 |
81 | S0N | 0.730496 | 0.977012 |
82 | CS8 | 0.727273 | 0.923077 |
83 | 4CO | 0.725352 | 0.94382 |
84 | 0FQ | 0.725352 | 0.954545 |
85 | HDC | 0.722222 | 0.933333 |
86 | 01A | 0.72028 | 0.913043 |
87 | MRR | 0.717241 | 0.933333 |
88 | MRS | 0.717241 | 0.933333 |
89 | WCA | 0.715278 | 0.933333 |
90 | YNC | 0.712329 | 0.94382 |
91 | 4KX | 0.710345 | 0.923077 |
92 | NHQ | 0.709459 | 0.965517 |
93 | 8Z2 | 0.707483 | 0.923077 |
94 | HFQ | 0.705479 | 0.933333 |
95 | J5H | 0.70068 | 0.954545 |
96 | DAK | 0.70068 | 0.923077 |
97 | 01K | 0.695364 | 0.954545 |
98 | 1HA | 0.677632 | 0.933333 |
99 | CA3 | 0.670968 | 0.954545 |
100 | COT | 0.668831 | 0.954545 |
101 | F8G | 0.668831 | 0.913979 |
102 | COD | 0.666667 | 0.965116 |
103 | CCQ | 0.659864 | 0.913043 |
104 | 93P | 0.65625 | 0.965909 |
105 | 7L1 | 0.654676 | 0.94382 |
106 | 93M | 0.646341 | 0.965909 |
107 | UCA | 0.645963 | 0.933333 |
108 | CA5 | 0.639752 | 0.913043 |
109 | CO7 | 0.630137 | 0.954545 |
110 | N9V | 0.626667 | 0.922222 |
111 | COA FLC | 0.609929 | 0.942529 |
112 | OXT | 0.597701 | 0.893617 |
113 | JBT | 0.583333 | 0.894737 |
114 | 5TW | 0.581921 | 0.893617 |
115 | 4BN | 0.581921 | 0.893617 |
116 | BSJ | 0.577143 | 0.944444 |
117 | HMG | 0.564103 | 0.943182 |
118 | COA PLM | 0.556962 | 0.901099 |
119 | PLM COA | 0.556962 | 0.901099 |
120 | PAP | 0.553719 | 0.811765 |
121 | ASP ASP ASP ILE CMC NH2 | 0.532164 | 0.932584 |
122 | A3P | 0.504132 | 0.8 |
123 | PPS | 0.503937 | 0.734043 |
124 | ACE SER ASP ALY THR NH2 COA | 0.497297 | 0.932584 |
125 | 0WD | 0.486486 | 0.788889 |
126 | 191 | 0.478261 | 0.846939 |
127 | SFC | 0.470588 | 0.933333 |
128 | RFC | 0.470588 | 0.933333 |
129 | PTJ | 0.446043 | 0.894118 |
130 | 3AM | 0.442623 | 0.788235 |
131 | A22 | 0.433824 | 0.813953 |
132 | PUA | 0.433121 | 0.820225 |
133 | A2D | 0.428571 | 0.802326 |
134 | WAQ | 0.428571 | 0.882353 |
135 | PAJ | 0.427536 | 0.905882 |
136 | YLB | 0.426667 | 0.930233 |
137 | HQG | 0.426471 | 0.835294 |
138 | 48N | 0.425676 | 0.829545 |
139 | 3OD | 0.425532 | 0.847059 |
140 | AGS | 0.424242 | 0.786517 |
141 | ATR | 0.424242 | 0.8 |
142 | SAP | 0.424242 | 0.786517 |
143 | 9BG | 0.422078 | 0.788889 |
144 | NJP | 0.422078 | 0.806818 |
145 | F2R | 0.422078 | 0.886364 |
146 | ADP | 0.418605 | 0.823529 |
147 | J4G | 0.41844 | 0.870588 |
148 | YLP | 0.416107 | 0.908046 |
149 | A2R | 0.416058 | 0.835294 |
150 | 8LE | 0.414815 | 0.870588 |
151 | 8LQ | 0.413043 | 0.858824 |
152 | NA7 | 0.411348 | 0.858824 |
153 | OAD | 0.411348 | 0.847059 |
154 | BA3 | 0.410853 | 0.802326 |
155 | HEJ | 0.409091 | 0.823529 |
156 | ATP | 0.409091 | 0.823529 |
157 | SRP | 0.408759 | 0.858824 |
158 | AP5 | 0.407692 | 0.802326 |
159 | B4P | 0.407692 | 0.802326 |
160 | 5FA | 0.406015 | 0.823529 |
161 | 2A5 | 0.406015 | 0.847059 |
162 | APR | 0.406015 | 0.823529 |
163 | AQP | 0.406015 | 0.823529 |
164 | AR6 | 0.406015 | 0.823529 |
165 | 1ZZ | 0.405594 | 0.863636 |
166 | AN2 | 0.40458 | 0.813953 |
167 | DLL | 0.404255 | 0.813953 |
168 | M33 | 0.401515 | 0.813953 |
169 | 9X8 | 0.401408 | 0.806818 |
170 | LAQ | 0.4 | 0.822222 |
This union binding pocket(no: 1) in the query (biounit: 1req.bio2) has 43 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 1req.bio1) has 43 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |