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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 1 families. | |||||
1 | 6EEV | - | MEV | C6 H11 O4 | C[C@@](CCO.... |
2 | 6DIO | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
3 | 1R31 | - | MEV | C6 H11 O4 | C[C@@](CCO.... |
4 | 4I4B | - | 1CV | C27 H46 N7 O19 P3 S2 | C[C@@](C[C.... |
5 | 4I6A | - | HMG | C27 H39 N7 O20 P3 S | C[C@](CC(=.... |
6 | 4I6W | - | 1CO | C6 H12 O3 S | C[C@@](CCS.... |
7 | 4I56 | - | 1CZ | C27 H44 N7 O19 P3 S2 | C[C@](CC(=.... |
8 | 4I6Y | - | MEV | C6 H11 O4 | C[C@@](CCO.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 6EEV | - | MEV | C6 H11 O4 | C[C@@](CCO.... |
2 | 6DIO | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
3 | 1R31 | - | MEV | C6 H11 O4 | C[C@@](CCO.... |
4 | 4I4B | - | 1CV | C27 H46 N7 O19 P3 S2 | C[C@@](C[C.... |
5 | 4I6A | - | HMG | C27 H39 N7 O20 P3 S | C[C@](CC(=.... |
6 | 4I6W | - | 1CO | C6 H12 O3 S | C[C@@](CCS.... |
7 | 4I56 | - | 1CZ | C27 H44 N7 O19 P3 S2 | C[C@](CC(=.... |
8 | 4I6Y | - | MEV | C6 H11 O4 | C[C@@](CCO.... |
9 | 5WPJ | - | NDP | C21 H30 N7 O17 P3 | c1nc(c2c(n.... |
10 | 5WPK | - | HMG | C27 H39 N7 O20 P3 S | C[C@](CC(=.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 1CV | 1 | 1 |
2 | 1CZ | 0.808511 | 0.988636 |
3 | COS | 0.804511 | 0.955056 |
4 | 2KQ | 0.792857 | 0.977528 |
5 | CAO | 0.791045 | 0.944444 |
6 | COK | 0.788321 | 0.955056 |
7 | CMC | 0.782609 | 0.977273 |
8 | COA | 0.781955 | 0.977012 |
9 | 3KK | 0.781022 | 0.977273 |
10 | ACO | 0.779412 | 0.966292 |
11 | OXK | 0.775362 | 1 |
12 | MLC | 0.771429 | 1 |
13 | CIC | 0.770833 | 0.977273 |
14 | CO6 | 0.769784 | 0.977273 |
15 | FYN | 0.768116 | 0.977012 |
16 | SOP | 0.76259 | 0.955056 |
17 | SCA | 0.760563 | 1 |
18 | SCO | 0.759124 | 0.977012 |
19 | CMX | 0.759124 | 0.977012 |
20 | IVC | 0.758865 | 0.988506 |
21 | 1VU | 0.757143 | 0.966292 |
22 | 0T1 | 0.755556 | 0.954545 |
23 | HGG | 0.755245 | 1 |
24 | 3CP | 0.755245 | 0.977273 |
25 | DCA | 0.753731 | 0.932584 |
26 | CAA | 0.753521 | 0.988506 |
27 | MCA | 0.753521 | 0.988636 |
28 | 30N | 0.751825 | 0.894737 |
29 | 2MC | 0.751773 | 0.934783 |
30 | SCD | 0.751773 | 0.977012 |
31 | TGC | 0.751724 | 0.988636 |
32 | 2CP | 0.748252 | 0.966292 |
33 | YXS | 0.748252 | 0.886598 |
34 | YXR | 0.748252 | 0.886598 |
35 | BCO | 0.746479 | 0.977273 |
36 | A1S | 0.746479 | 0.955056 |
37 | 1HE | 0.746479 | 0.955556 |
38 | 3HC | 0.746479 | 0.988506 |
39 | GRA | 0.744828 | 1 |
40 | COO | 0.741259 | 0.977273 |
41 | FCX | 0.741007 | 0.944444 |
42 | ETB | 0.740741 | 0.9 |
43 | AMX | 0.73913 | 0.965517 |
44 | 4CA | 0.737931 | 0.944444 |
45 | CA6 | 0.737589 | 0.867347 |
46 | MC4 | 0.736111 | 0.924731 |
47 | 1GZ | 0.731034 | 0.966292 |
48 | KFV | 0.731034 | 0.895833 |
49 | COF | 0.731034 | 0.934066 |
50 | COW | 0.731034 | 0.966292 |
51 | IRC | 0.731034 | 0.988506 |
52 | BYC | 0.731034 | 0.977273 |
53 | FAM | 0.728571 | 0.933333 |
54 | FAQ | 0.726027 | 0.977273 |
55 | BCA | 0.726027 | 0.966292 |
56 | MCD | 0.725352 | 0.955056 |
57 | KGP | 0.725352 | 0.886598 |
58 | YZS | 0.725352 | 0.886598 |
59 | HAX | 0.723404 | 0.933333 |
60 | 2NE | 0.722973 | 0.955556 |
61 | HXC | 0.721088 | 0.955556 |
62 | LCV | 0.717241 | 0.896907 |
63 | SO5 | 0.717241 | 0.896907 |
64 | 01A | 0.713333 | 0.913979 |
65 | CO8 | 0.711409 | 0.955556 |
66 | NMX | 0.708333 | 0.884211 |
67 | UCC | 0.706667 | 0.955556 |
68 | MFK | 0.706667 | 0.955556 |
69 | 0FQ | 0.706667 | 0.955056 |
70 | MYA | 0.706667 | 0.955556 |
71 | 5F9 | 0.706667 | 0.955556 |
72 | DCC | 0.706667 | 0.955556 |
73 | ST9 | 0.706667 | 0.955556 |
74 | 4CO | 0.706667 | 0.944444 |
75 | CAJ | 0.703448 | 0.955056 |
76 | 0ET | 0.701987 | 0.934066 |
77 | KGJ | 0.69863 | 0.875 |
78 | WCA | 0.697368 | 0.955556 |
79 | CS8 | 0.697368 | 0.945055 |
80 | DAK | 0.694805 | 0.945055 |
81 | YNC | 0.694805 | 0.966292 |
82 | YE1 | 0.693878 | 0.94382 |
83 | NHM | 0.69281 | 0.934066 |
84 | NHW | 0.69281 | 0.934066 |
85 | HDC | 0.69281 | 0.955556 |
86 | 4KX | 0.69281 | 0.945055 |
87 | UOQ | 0.69281 | 0.934066 |
88 | MRR | 0.688312 | 0.955556 |
89 | MRS | 0.688312 | 0.955556 |
90 | HFQ | 0.688312 | 0.934066 |
91 | CA8 | 0.684564 | 0.886598 |
92 | KGA | 0.684564 | 0.885417 |
93 | J5H | 0.683871 | 0.977273 |
94 | 8Z2 | 0.679487 | 0.945055 |
95 | S0N | 0.677632 | 0.955056 |
96 | CA3 | 0.677019 | 0.955056 |
97 | COT | 0.675 | 0.955056 |
98 | 1HA | 0.672956 | 0.955556 |
99 | NHQ | 0.670886 | 0.965909 |
100 | 01K | 0.66875 | 0.955056 |
101 | F8G | 0.664596 | 0.935484 |
102 | 93P | 0.652695 | 0.966292 |
103 | CA5 | 0.646707 | 0.913979 |
104 | CCQ | 0.645161 | 0.934783 |
105 | 7L1 | 0.639456 | 0.966292 |
106 | COD | 0.638298 | 0.965517 |
107 | UCA | 0.633136 | 0.955556 |
108 | 93M | 0.624277 | 0.966292 |
109 | CO7 | 0.616883 | 0.977273 |
110 | OXT | 0.614525 | 0.914894 |
111 | N9V | 0.613924 | 0.944444 |
112 | JBT | 0.591398 | 0.915789 |
113 | COA FLC | 0.586667 | 0.943182 |
114 | HMG | 0.574074 | 0.965909 |
115 | 5TW | 0.572973 | 0.914894 |
116 | 4BN | 0.572973 | 0.914894 |
117 | BSJ | 0.568306 | 0.945055 |
118 | COA PLM | 0.538922 | 0.923077 |
119 | PLM COA | 0.538922 | 0.923077 |
120 | ASP ASP ASP ILE CMC NH2 | 0.52514 | 0.933333 |
121 | PAP | 0.507576 | 0.793103 |
122 | PPS | 0.474453 | 0.736842 |
123 | ACE SER ASP ALY THR NH2 COA | 0.469388 | 0.933333 |
124 | RFC | 0.466292 | 0.955556 |
125 | SFC | 0.466292 | 0.955556 |
126 | 191 | 0.464706 | 0.867347 |
127 | A3P | 0.462121 | 0.781609 |
128 | 0WD | 0.45283 | 0.771739 |
129 | PTJ | 0.413333 | 0.873563 |
130 | 3AM | 0.406015 | 0.770115 |
131 | PUA | 0.404762 | 0.802198 |
132 | A22 | 0.401361 | 0.795455 |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | A3D | 0.872727 | 0.986111 |
2 | NHD | 0.821429 | 0.972222 |
3 | NAP | 0.811966 | 0.986111 |
4 | NFD | 0.791304 | 0.946667 |
5 | NXX | 0.765766 | 0.972603 |
6 | DND | 0.765766 | 0.972603 |
7 | AMP NAD | 0.74359 | 0.972222 |
8 | ZID | 0.737705 | 0.986111 |
9 | NAQ | 0.729508 | 0.934211 |
10 | NAE | 0.721311 | 0.959459 |
11 | NA0 | 0.712 | 0.972603 |
12 | TAP | 0.704 | 0.921053 |
13 | NDE | 0.689922 | 0.972603 |
14 | NAJ | 0.683333 | 0.972222 |
15 | NDC | 0.679389 | 0.934211 |
16 | NDO | 0.674603 | 0.958904 |
17 | N01 | 0.656 | 0.972222 |
18 | CNA | 0.642276 | 0.972603 |
19 | NBP | 0.621212 | 0.922078 |
20 | 8ID | 0.609756 | 0.922078 |
21 | ADP MG | 0.584906 | 0.957747 |
22 | A2D | 0.576923 | 0.958333 |
23 | ADP | 0.575472 | 0.931507 |
24 | NGD | 0.574803 | 0.922078 |
25 | BA3 | 0.566038 | 0.958333 |
26 | M33 | 0.564815 | 0.918919 |
27 | ADP PO3 | 0.563636 | 0.957747 |
28 | ATP MG | 0.563636 | 0.957747 |
29 | AP5 | 0.560748 | 0.958333 |
30 | B4P | 0.560748 | 0.958333 |
31 | AT4 | 0.555556 | 0.894737 |
32 | AN2 | 0.555556 | 0.918919 |
33 | GAP | 0.553571 | 0.932432 |
34 | OOB | 0.551724 | 0.972222 |
35 | CA0 | 0.550459 | 0.932432 |
36 | 9JJ | 0.546053 | 0.898734 |
37 | ACP | 0.545455 | 0.906667 |
38 | HEJ | 0.545455 | 0.931507 |
39 | KG4 | 0.545455 | 0.932432 |
40 | ATP | 0.545455 | 0.931507 |
41 | DQV | 0.544 | 0.972222 |
42 | ALF ADP | 0.54386 | 0.883117 |
43 | ADP ALF | 0.54386 | 0.883117 |
44 | DAL AMP | 0.543103 | 0.945205 |
45 | 8LQ | 0.543103 | 0.92 |
46 | AQP | 0.540541 | 0.931507 |
47 | AR6 | 0.540541 | 0.931507 |
48 | 5FA | 0.540541 | 0.931507 |
49 | APR | 0.540541 | 0.931507 |
50 | VO4 ADP | 0.53913 | 0.945205 |
51 | ADP VO4 | 0.53913 | 0.945205 |
52 | AGS | 0.535714 | 0.883117 |
53 | AD9 | 0.535714 | 0.906667 |
54 | SAP | 0.535714 | 0.883117 |
55 | WAQ | 0.533333 | 0.896104 |
56 | ABM | 0.53271 | 0.905405 |
57 | 45A | 0.53271 | 0.905405 |
58 | 00A | 0.529412 | 0.921053 |
59 | DLL | 0.529412 | 0.972222 |
60 | ACQ | 0.526316 | 0.906667 |
61 | ANP | 0.526316 | 0.906667 |
62 | NJP | 0.526316 | 0.959459 |
63 | OAD | 0.525 | 0.932432 |
64 | ADX | 0.522523 | 0.839506 |
65 | 8LE | 0.521739 | 0.907895 |
66 | 5AL | 0.521739 | 0.945205 |
67 | A1R | 0.521008 | 0.871795 |
68 | 9SN | 0.520325 | 0.909091 |
69 | AMP | 0.518868 | 0.930556 |
70 | A | 0.518868 | 0.930556 |
71 | 50T | 0.517857 | 0.893333 |
72 | ATF | 0.517241 | 0.894737 |
73 | 3OD | 0.516393 | 0.932432 |
74 | 1ZZ | 0.516393 | 0.851852 |
75 | SON | 0.513514 | 0.92 |
76 | PRX | 0.513274 | 0.881579 |
77 | SRP | 0.512821 | 0.92 |
78 | 8LH | 0.512821 | 0.92 |
79 | 6YZ | 0.512821 | 0.906667 |
80 | ADP BMA | 0.512397 | 0.932432 |
81 | 9X8 | 0.512397 | 0.883117 |
82 | 3UK | 0.512397 | 0.958904 |
83 | MYR AMP | 0.512195 | 0.851852 |
84 | NAJ PZO | 0.510949 | 0.909091 |
85 | NMN | 0.509434 | 0.875 |
86 | HQG | 0.508475 | 0.918919 |
87 | A3R | 0.508333 | 0.871795 |
88 | B5V | 0.508197 | 0.945946 |
89 | AMP DBH | 0.507937 | 0.906667 |
90 | A22 | 0.504202 | 0.945205 |
91 | ATP A A A | 0.504 | 0.971831 |
92 | B5M | 0.504 | 0.933333 |
93 | FA5 | 0.504 | 0.945946 |
94 | ATP A | 0.504 | 0.971831 |
95 | 8QN | 0.5 | 0.945205 |
96 | NAX | 0.496183 | 0.886076 |
97 | TYR AMP | 0.496063 | 0.933333 |
98 | PR8 | 0.495935 | 0.8625 |
99 | ADQ | 0.495868 | 0.932432 |
100 | PAJ | 0.495868 | 0.873418 |
101 | 4AD | 0.495868 | 0.933333 |
102 | AMO | 0.495868 | 0.92 |
103 | APC MG | 0.495652 | 0.931507 |
104 | AP2 | 0.495495 | 0.894737 |
105 | A12 | 0.495495 | 0.894737 |
106 | AHZ | 0.492308 | 0.851852 |
107 | YAP | 0.492063 | 0.933333 |
108 | FYA | 0.491935 | 0.918919 |
109 | AHX | 0.491803 | 0.884615 |
110 | 4UU | 0.488372 | 0.933333 |
111 | 5SV | 0.487603 | 0.8375 |
112 | T99 | 0.487179 | 0.894737 |
113 | TAT | 0.487179 | 0.894737 |
114 | APC | 0.486957 | 0.894737 |
115 | SRA | 0.486239 | 0.881579 |
116 | NAI | 0.484848 | 0.921053 |
117 | 6V0 | 0.484848 | 0.909091 |
118 | GTA | 0.484615 | 0.898734 |
119 | LAD | 0.483871 | 0.873418 |
120 | A A | 0.483871 | 0.958333 |
121 | AU1 | 0.482456 | 0.906667 |
122 | F2R | 0.481752 | 0.831325 |
123 | TXE | 0.481203 | 0.921053 |
124 | AF3 ADP 3PG | 0.481203 | 0.873418 |
125 | OMR | 0.481203 | 0.841463 |
126 | LAQ | 0.480916 | 0.851852 |
127 | G3A | 0.48062 | 0.909091 |
128 | B5Y | 0.480315 | 0.933333 |
129 | TXA | 0.48 | 0.92 |
130 | BIS | 0.48 | 0.871795 |
131 | NB8 | 0.48 | 0.884615 |
132 | ME8 | 0.48 | 0.851852 |
133 | PTJ | 0.48 | 0.884615 |
134 | 139 | 0.477941 | 0.886076 |
135 | LPA AMP | 0.477273 | 0.851852 |
136 | ARG AMP | 0.476923 | 0.841463 |
137 | AR6 AR6 | 0.476923 | 0.958333 |
138 | G5P | 0.476923 | 0.909091 |
139 | AFH | 0.476923 | 0.873418 |
140 | 25L | 0.47619 | 0.945205 |
141 | NAJ PYZ | 0.475524 | 0.864198 |
142 | 25A | 0.47541 | 0.958333 |
143 | 9ZA | 0.47541 | 0.896104 |
144 | 9ZD | 0.47541 | 0.896104 |
145 | OZV | 0.47541 | 0.931507 |
146 | DZD | 0.47482 | 0.897436 |
147 | TXD | 0.473684 | 0.921053 |
148 | 4UV | 0.472868 | 0.933333 |
149 | TYM | 0.470149 | 0.945946 |
150 | ADV | 0.470085 | 0.894737 |
151 | RBY | 0.470085 | 0.894737 |
152 | 4TA | 0.467626 | 0.864198 |
153 | 48N | 0.466165 | 0.884615 |
154 | XAH | 0.465116 | 0.851852 |
155 | 4UW | 0.462687 | 0.897436 |
156 | M24 | 0.461538 | 0.886076 |
157 | 80F | 0.460993 | 0.853659 |
158 | IOT | 0.459854 | 0.821429 |
159 | T5A | 0.456522 | 0.853659 |
160 | EAD | 0.455782 | 0.886076 |
161 | MAP | 0.455285 | 0.883117 |
162 | GA7 | 0.454545 | 0.894737 |
163 | BT5 | 0.453901 | 0.821429 |
164 | A4P | 0.452555 | 0.833333 |
165 | UP5 | 0.451852 | 0.933333 |
166 | PAP | 0.445378 | 0.917808 |
167 | 4TC | 0.445255 | 0.909091 |
168 | AP0 | 0.445255 | 0.884615 |
169 | YLP | 0.444444 | 0.831325 |
170 | P1H | 0.443709 | 0.864198 |
171 | AOC | 0.442478 | 0.810811 |
172 | Z5A | 0.439189 | 0.833333 |
173 | LMS | 0.4375 | 0.817073 |
174 | 2A5 | 0.436975 | 0.857143 |
175 | A G | 0.43662 | 0.921053 |
176 | COD | 0.43662 | 0.802326 |
177 | G A A A | 0.43662 | 0.909091 |
178 | ADJ | 0.435714 | 0.841463 |
179 | YLB | 0.434783 | 0.831325 |
180 | YLC | 0.434783 | 0.851852 |
181 | U A G G | 0.433566 | 0.921053 |
182 | ATR | 0.433333 | 0.90411 |
183 | 7MD | 0.432836 | 0.851852 |
184 | 8X1 | 0.432 | 0.764045 |
185 | G5A | 0.429752 | 0.790698 |
186 | PO4 PO4 A A A A PO4 | 0.429688 | 0.943662 |
187 | TAD | 0.42963 | 0.873418 |
188 | 5AS | 0.42735 | 0.770115 |
189 | BTX | 0.426573 | 0.831325 |
190 | YLA | 0.425532 | 0.831325 |
191 | DSZ | 0.425197 | 0.790698 |
192 | NCN | 0.424779 | 0.805556 |
193 | UPA | 0.42446 | 0.921053 |
194 | 8PZ | 0.424242 | 0.811765 |
195 | VMS | 0.424 | 0.8 |
196 | 54H | 0.424 | 0.8 |
197 | 9K8 | 0.423077 | 0.744444 |
198 | N0B | 0.422819 | 0.853659 |
199 | 6AD | 0.422764 | 0.85 |
200 | AYB | 0.422535 | 0.821429 |
201 | 7D3 | 0.422414 | 0.844156 |
202 | YLY | 0.421769 | 0.821429 |
203 | TSB | 0.420635 | 0.809524 |
204 | ODP | 0.41958 | 0.922078 |
205 | AV2 | 0.419355 | 0.855263 |
206 | A5A | 0.419355 | 0.819277 |
207 | FB0 | 0.419355 | 0.775281 |
208 | NNR | 0.419048 | 0.739726 |
209 | A A A | 0.418605 | 0.918919 |
210 | U A | 0.417808 | 0.946667 |
211 | 649 | 0.417266 | 0.775281 |
212 | NMN AMP PO4 | 0.416667 | 0.933333 |
213 | H1Q | 0.416667 | 0.917808 |
214 | SSA | 0.416 | 0.790698 |
215 | P5A | 0.415385 | 0.755556 |
216 | LSS | 0.414062 | 0.772727 |
217 | A2R | 0.412698 | 0.918919 |
218 | 52H | 0.412698 | 0.790698 |
219 | JB6 | 0.412214 | 0.896104 |
220 | 5N5 | 0.411215 | 0.783784 |
221 | YSA | 0.410448 | 0.811765 |
222 | B1U | 0.410448 | 0.786517 |
223 | 53H | 0.409449 | 0.790698 |
224 | 5CA | 0.409449 | 0.790698 |
225 | ITT | 0.408333 | 0.878378 |
226 | 7D4 | 0.408333 | 0.844156 |
227 | NA7 | 0.407692 | 0.894737 |
228 | LEU LMS | 0.407692 | 0.784091 |
229 | 5CD | 0.407407 | 0.794521 |
230 | 0WD | 0.406897 | 0.909091 |
231 | A3P | 0.40678 | 0.930556 |
232 | JSQ | 0.406504 | 0.883117 |
233 | HFD | 0.406504 | 0.883117 |
234 | AVV | 0.40625 | 0.860759 |
235 | RAB | 0.40566 | 0.808219 |
236 | ADN | 0.40566 | 0.808219 |
237 | XYA | 0.40566 | 0.808219 |
238 | FDA | 0.405063 | 0.823529 |
239 | GSU | 0.40458 | 0.790698 |
240 | 7MC | 0.404255 | 0.831325 |
241 | NSS | 0.403101 | 0.811765 |
242 | 6FA | 0.402516 | 0.853659 |
243 | NVA LMS | 0.4 | 0.784091 |
244 | PPS | 0.4 | 0.817073 |
This union binding pocket(no: 1) in the query (biounit: 4i4b.bio1) has 35 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 4i4b.bio1) has 57 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |