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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 | 2IHK | Ki = 10.2 uM | CSF | C20 H30 F N4 O16 P | CC(=O)N[C@.... |
2 | 2EX1 | - | C5P | C9 H14 N3 O8 P | C1=CN(C(=O.... |
3 | 3S44 | - | FN5 | C19 H30 F N4 O14 P | CC(=O)N[C@.... |
4 | 2C84 | - | C | C9 H14 N3 O8 P | C1=CN(C(=O.... |
5 | 2ILV | - | GLC GAL | n/a | n/a |
6 | 2IY8 | - | BGC GAL | n/a | n/a |
7 | 2IHJ | Ki = 25.7 uM | CSF | C20 H30 F N4 O16 P | CC(=O)N[C@.... |
8 | 2IHZ | Ki = 27.5 uM | CSF | C20 H30 F N4 O16 P | CC(=O)N[C@.... |
9 | 2IY7 | - | CSF | C20 H30 F N4 O16 P | CC(=O)N[C@.... |
10 | 4V3B | - | C | C9 H14 N3 O8 P | C1=CN(C(=O.... |
11 | 4V3C | - | C | C9 H14 N3 O8 P | C1=CN(C(=O.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 3 families. | |||||
1 | 2IHK | Ki = 10.2 uM | CSF | C20 H30 F N4 O16 P | CC(=O)N[C@.... |
2 | 2EX1 | - | C5P | C9 H14 N3 O8 P | C1=CN(C(=O.... |
3 | 3S44 | - | FN5 | C19 H30 F N4 O14 P | CC(=O)N[C@.... |
4 | 2C84 | - | C | C9 H14 N3 O8 P | C1=CN(C(=O.... |
5 | 2ILV | - | GLC GAL | n/a | n/a |
6 | 2IY8 | - | BGC GAL | n/a | n/a |
7 | 2IHJ | Ki = 25.7 uM | CSF | C20 H30 F N4 O16 P | CC(=O)N[C@.... |
8 | 2IHZ | Ki = 27.5 uM | CSF | C20 H30 F N4 O16 P | CC(=O)N[C@.... |
9 | 2IY7 | - | CSF | C20 H30 F N4 O16 P | CC(=O)N[C@.... |
10 | 4V3B | - | C | C9 H14 N3 O8 P | C1=CN(C(=O.... |
11 | 4V3C | - | C | C9 H14 N3 O8 P | C1=CN(C(=O.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | C5P | 1 | 1 |
2 | CAR | 1 | 1 |
3 | C | 1 | 1 |
4 | CDP | 0.787879 | 0.985507 |
5 | CTP | 0.753623 | 0.985507 |
6 | HF4 | 0.753623 | 0.985507 |
7 | CDP MG | 0.735294 | 0.956522 |
8 | 2TM | 0.732394 | 0.944444 |
9 | 0RC | 0.689189 | 0.905405 |
10 | 7XL | 0.689189 | 0.930556 |
11 | 16B | 0.676471 | 0.930556 |
12 | AR3 | 0.672131 | 0.842857 |
13 | CTN | 0.672131 | 0.842857 |
14 | C2G | 0.662338 | 0.943662 |
15 | I5A | 0.634921 | 0.828571 |
16 | C5G | 0.634146 | 0.930556 |
17 | CDC | 0.62963 | 0.8375 |
18 | CDM | 0.621951 | 0.881579 |
19 | CXY | 0.607143 | 0.930556 |
20 | TKW | 0.591549 | 0.985507 |
21 | C3P | 0.585714 | 0.956522 |
22 | CDP RB0 | 0.581395 | 0.90411 |
23 | 5HM | 0.575342 | 0.944444 |
24 | U5P | 0.571429 | 0.941176 |
25 | U | 0.571429 | 0.941176 |
26 | CSQ | 0.555556 | 0.917808 |
27 | CSV | 0.555556 | 0.917808 |
28 | 1AA | 0.554348 | 0.893333 |
29 | FZQ | 0.548781 | 0.785714 |
30 | A7R | 0.542553 | 0.917808 |
31 | C2P | 0.541667 | 0.942857 |
32 | PMT | 0.540816 | 0.860759 |
33 | DC | 0.540541 | 0.902778 |
34 | DCM | 0.540541 | 0.902778 |
35 | HQ5 | 0.523256 | 0.767442 |
36 | DKZ | 0.521127 | 0.733333 |
37 | YSC | 0.5 | 0.776471 |
38 | G G 6MZ C | 0.5 | 0.825 |
39 | 91P | 0.495146 | 0.839506 |
40 | FN5 | 0.495146 | 0.858974 |
41 | DOC | 0.493333 | 0.902778 |
42 | 5BU | 0.486842 | 0.876712 |
43 | ICR | 0.486842 | 0.861111 |
44 | 2AA | 0.485714 | 0.683673 |
45 | MCN | 0.485714 | 0.807229 |
46 | GPC | 0.481481 | 0.829268 |
47 | NCC | 0.481132 | 0.905405 |
48 | G C | 0.481132 | 0.848101 |
49 | 5FU | 0.48 | 0.876712 |
50 | CSF | 0.476636 | 0.858974 |
51 | PCD | 0.464286 | 0.770115 |
52 | C5P SIA | 0.458716 | 0.88 |
53 | YYY | 0.451219 | 0.890411 |
54 | UDP | 0.45 | 0.927536 |
55 | CNU | 0.45 | 0.915493 |
56 | 44P | 0.448718 | 0.888889 |
57 | DCP | 0.447059 | 0.890411 |
58 | GTF | 0.436782 | 0.890411 |
59 | V12 | 0.43617 | 0.7375 |
60 | NUP | 0.435897 | 0.929577 |
61 | GCQ | 0.435294 | 0.890411 |
62 | UTP | 0.433735 | 0.927536 |
63 | 2KH | 0.428571 | 0.901408 |
64 | U5F | 0.428571 | 0.927536 |
65 | UP6 | 0.428571 | 0.887324 |
66 | NVG | 0.427083 | 0.719512 |
67 | 0KX | 0.425287 | 0.866667 |
68 | S5P | 0.423077 | 0.853333 |
69 | GEO | 0.418919 | 0.77027 |
70 | H2U | 0.415584 | 0.861111 |
71 | UDP UDP | 0.414634 | 0.898551 |
72 | FNU | 0.4125 | 0.88 |
73 | JW5 | 0.4125 | 0.901408 |
74 | 8GM | 0.411765 | 0.906667 |
75 | LDC | 0.410959 | 0.77027 |
76 | DCZ | 0.410959 | 0.77027 |
77 | UPU | 0.409091 | 0.9 |
78 | 6MZ C U | 0.408 | 0.825 |
79 | BMP | 0.405063 | 0.901408 |
80 | BMQ | 0.402597 | 0.885714 |
81 | 8OP | 0.402299 | 0.853333 |
82 | UNP | 0.402299 | 0.901408 |
83 | DCT | 0.402299 | 0.890411 |
84 | U6M | 0.4 | 0.914286 |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|
No: | Ligand | Similarity coefficient |
---|---|---|
1 | CH | 0.9807 |
2 | PSU | 0.9797 |
3 | UMP | 0.9776 |
4 | DUS | 0.9706 |
5 | DDN | 0.9698 |
6 | DU | 0.9681 |
7 | TMP | 0.9620 |
8 | UMC | 0.9598 |
9 | IRP | 0.9533 |
10 | AMZ | 0.9533 |
11 | PFU | 0.9532 |
12 | NIA | 0.9529 |
13 | AMP | 0.9513 |
14 | C2R | 0.9509 |
15 | UFP | 0.9506 |
16 | 9L3 | 0.9500 |
17 | U4S | 0.9494 |
18 | BRU | 0.9482 |
19 | AIR | 0.9480 |
20 | NYM | 0.9479 |
21 | QBT | 0.9471 |
22 | 5CM | 0.9448 |
23 | FDM | 0.9448 |
24 | O7E | 0.9419 |
25 | 5IU | 0.9402 |
26 | D4M | 0.9351 |
27 | 2DT | 0.9345 |
28 | 8BR | 0.9326 |
29 | IMP | 0.9320 |
30 | U1S | 0.9319 |
31 | 6CN | 0.9309 |
32 | U2S | 0.9298 |
33 | AMP MG | 0.9280 |
34 | FMP | 0.9260 |
35 | MZP | 0.9257 |
36 | D5M | 0.9216 |
37 | DA | 0.9216 |
38 | IMU | 0.9202 |
39 | IRN | 0.9199 |
40 | NCN | 0.9197 |
41 | U3S | 0.9187 |
42 | AS | 0.9177 |
43 | GAR | 0.9159 |
44 | AOC | 0.9149 |
45 | 6MZ | 0.9145 |
46 | FAI | 0.9142 |
47 | NMN | 0.9138 |
48 | 6AU | 0.9122 |
49 | M2T | 0.9120 |
50 | G | 0.9107 |
51 | OMP | 0.9106 |
52 | 6MA | 0.9074 |
53 | 5HU | 0.9071 |
54 | T3S | 0.9035 |
55 | 2OM | 0.9033 |
56 | A3N | 0.9031 |
57 | 5GP | 0.9030 |
58 | N5O | 0.9019 |
59 | NEC | 0.9006 |
60 | 9XZ | 0.8998 |
61 | XMP | 0.8978 |
62 | ATM | 0.8973 |
63 | 71V | 0.8972 |
64 | 6HW | 0.8969 |
65 | ZAS | 0.8940 |
66 | 2GE | 0.8926 |
67 | 43J | 0.8926 |
68 | MTA | 0.8908 |
69 | DGP | 0.8904 |
70 | DG | 0.8904 |
71 | TXS | 0.8889 |
72 | O8M | 0.8880 |
73 | PZB | 0.8854 |
74 | AHG | 0.8853 |
75 | CMP | 0.8849 |
76 | JLN | 0.8841 |
77 | 49K | 0.8829 |
78 | 6SY | 0.8820 |
79 | ROL | 0.8818 |
80 | 5QT | 0.8817 |
81 | 103 | 0.8810 |
82 | BHF | 0.8806 |
83 | O7M | 0.8798 |
84 | IGP | 0.8768 |
85 | URI | 0.8768 |
86 | N8M | 0.8764 |
87 | 8OG | 0.8758 |
88 | 43G | 0.8748 |
89 | CC6 | 0.8736 |
90 | RP1 | 0.8723 |
91 | 5DE | 0.8723 |
92 | FT2 | 0.8723 |
93 | 2T4 | 0.8720 |
94 | TDH | 0.8704 |
95 | K6B | 0.8695 |
96 | FT1 | 0.8695 |
97 | 1CE | 0.8695 |
98 | DUD | 0.8692 |
99 | 93A | 0.8688 |
100 | 205 | 0.8685 |
101 | 5AE | 0.8677 |
102 | T1D | 0.8676 |
103 | HMK | 0.8675 |
104 | SP1 | 0.8672 |
105 | UUA | 0.8671 |
106 | BL6 | 0.8669 |
107 | DRM | 0.8664 |
108 | J84 | 0.8659 |
109 | RVA | 0.8659 |
110 | URD | 0.8659 |
111 | 6DE | 0.8651 |
112 | K8W | 0.8644 |
113 | SW4 | 0.8644 |
114 | F0G | 0.8643 |
115 | EFX | 0.8639 |
116 | Q2S | 0.8637 |
117 | 6HV | 0.8634 |
118 | 5UD | 0.8627 |
119 | TYD | 0.8626 |
120 | FBP | 0.8624 |
121 | D1L | 0.8623 |
122 | AFP | 0.8620 |
123 | 6HZ | 0.8616 |
124 | VIB | 0.8613 |
125 | 27M | 0.8603 |
126 | DUR | 0.8600 |
127 | 0SX | 0.8592 |
128 | 65W | 0.8592 |
129 | F01 | 0.8592 |
130 | FDP | 0.8591 |
131 | VBC | 0.8591 |
132 | 101 | 0.8584 |
133 | AZU | 0.8579 |
134 | S1D | 0.8576 |
135 | 90J | 0.8571 |
136 | 4V9 | 0.8566 |
137 | JSX | 0.8563 |
138 | T3P | 0.8561 |
139 | BL7 | 0.8548 |
140 | 9RK | 0.8539 |
141 | HDU | 0.8530 |
142 | U4J | 0.8530 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | GLC GAL | 1.0000 |
2 | BGC GAL | 0.9939 |
3 | GLC BGC | 0.9708 |
4 | MGL GAL | 0.9644 |
5 | PA1 GCS | 0.9638 |
6 | BMA GAL | 0.9621 |
7 | BGC BGC | 0.9620 |
8 | BGC Z9D | 0.9601 |
9 | ABL | 0.9534 |
10 | SHG BGC | 0.9495 |
11 | FRU GAL | 0.9492 |
12 | NOY BGC | 0.9473 |
13 | GLC GLC | 0.9449 |
14 | GCS GCS | 0.9448 |
15 | BGC OXZ | 0.9401 |
16 | GCU BGC | 0.9395 |
17 | 9MR | 0.9371 |
18 | IFM BGC | 0.9339 |
19 | SGC BGC | 0.9325 |
20 | MGL SGC | 0.9323 |
21 | GAL NOK | 0.9310 |
22 | NOK GAL | 0.9310 |
23 | GAL NGT | 0.9309 |
24 | NGT GAL | 0.9309 |
25 | BMA BGC | 0.9303 |
26 | YIO GAL | 0.9301 |
27 | 145 | 0.9284 |
28 | NDG GAL | 0.9259 |
29 | FUC GAL | 0.9248 |
30 | NAG GAL | 0.9240 |
31 | GAL GC2 | 0.9214 |
32 | MAN BMA | 0.9167 |
33 | IDC | 0.9114 |
34 | GAL GAL | 0.9109 |
35 | BMA BMA | 0.9105 |
36 | LOG GAL | 0.9094 |
37 | ISX | 0.9080 |
38 | 43S | 0.9071 |
39 | GAL GLA | 0.9062 |
40 | IFM BMA | 0.9056 |
41 | BGC GLC | 0.9028 |
42 | 4WS GAL | 0.9010 |
43 | MHD GAL | 0.9006 |
44 | JRO | 0.8990 |
45 | MAV BEM | 0.8980 |
46 | BEM LGU | 0.8965 |
47 | A2G GAL | 0.8955 |
48 | MBG GAL | 0.8920 |
49 | NGA GAL | 0.8910 |
50 | MA1 GLC | 0.8908 |
51 | LAM | 0.8904 |
52 | 64I | 0.8886 |
53 | NAG GCD | 0.8880 |
54 | NAG GAD | 0.8880 |
55 | 6GR | 0.8879 |
56 | IXM | 0.8874 |
57 | NAG GC4 | 0.8870 |
58 | GAL FUC | 0.8851 |
59 | ZT2 | 0.8848 |
60 | GRI | 0.8844 |
61 | BQZ | 0.8840 |
62 | 636 | 0.8840 |
63 | BEM BEM | 0.8834 |
64 | CZ0 | 0.8829 |
65 | LG7 | 0.8823 |
66 | 683 | 0.8822 |
67 | DTK | 0.8806 |
68 | GWD | 0.8804 |
69 | 9CE | 0.8804 |
70 | TXQ | 0.8803 |
71 | BGC SGA | 0.8792 |
72 | MYG | 0.8786 |
73 | SGC GLC | 0.8781 |
74 | 19E | 0.8774 |
75 | 6EN | 0.8773 |
76 | EZB | 0.8771 |
77 | MNY | 0.8764 |
78 | MGC GAL | 0.8761 |
79 | 7D0 | 0.8752 |
80 | DSQ | 0.8745 |
81 | GCO GAL | 0.8744 |
82 | NXB | 0.8741 |
83 | BNY | 0.8738 |
84 | HFZ | 0.8738 |
85 | CC6 | 0.8737 |
86 | 38E | 0.8728 |
87 | HO4 | 0.8727 |
88 | XYS XYP | 0.8724 |
89 | HDU | 0.8722 |
90 | NDG GAD | 0.8710 |
91 | 9RM | 0.8706 |
92 | MMA XYP | 0.8705 |
93 | JMS | 0.8705 |
94 | 2HN | 0.8704 |
95 | 581 | 0.8703 |
96 | XYP XYP | 0.8698 |
97 | K3Q 7CV | 0.8695 |
98 | JY4 | 0.8693 |
99 | TGW | 0.8693 |
100 | MNX | 0.8689 |
101 | NOM | 0.8689 |
102 | GLO BGC | 0.8686 |
103 | LM7 | 0.8683 |
104 | AFX | 0.8680 |
105 | GAL NPO | 0.8676 |
106 | 147 | 0.8676 |
107 | 8SK | 0.8669 |
108 | DS8 | 0.8667 |
109 | 5I5 | 0.8667 |
110 | E3Y | 0.8667 |
111 | 43U | 0.8667 |
112 | E44 | 0.8663 |
113 | 553 | 0.8661 |
114 | CB1 | 0.8654 |
115 | XYP XIM | 0.8651 |
116 | MVL BMA | 0.8651 |
117 | 56N | 0.8651 |
118 | DNQ | 0.8650 |
119 | CJZ | 0.8648 |
120 | LUM | 0.8646 |
121 | HNA | 0.8645 |
122 | 17C | 0.8645 |
123 | EUN | 0.8642 |
124 | U19 | 0.8638 |
125 | LFN | 0.8636 |
126 | 1YE | 0.8634 |
127 | DY9 | 0.8632 |
128 | XYS XYS | 0.8625 |
129 | GMP | 0.8625 |
130 | 113 | 0.8625 |
131 | 47N | 0.8619 |
132 | MQS | 0.8605 |
133 | GAT | 0.8604 |
134 | B2X | 0.8603 |
135 | 041 | 0.8596 |
136 | TLF | 0.8594 |
137 | MTA | 0.8590 |
138 | 6J3 | 0.8588 |
139 | ID8 | 0.8585 |
140 | RPP | 0.8584 |
141 | XIF XYP | 0.8579 |
142 | XYP XYS | 0.8575 |
143 | XDL XYP | 0.8574 |
144 | 1FL | 0.8564 |
145 | BZC | 0.8559 |
146 | B2L | 0.8554 |
147 | LOX XYP | 0.8551 |
148 | WS6 | 0.8541 |
149 | 8WB | 0.8538 |
150 | FHI | 0.8535 |
151 | GN6 | 0.8535 |
152 | ZJB | 0.8531 |
153 | ADN | 0.8528 |
This union binding pocket(no: 1) in the query (biounit: 2ihk.bio1) has 34 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |