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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 391 families. | |||||
1 | 3SZJ | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
2 | 3T2W | Kd = 0.00000145 M | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 298 families. | |||||
1 | 2G5L | - | FME ASP VAL GLU ALA TRP LEU | n/a | n/a |
2 | 3WZO | - | ZOE | C16 H27 N3 O5 S | C1[C@H]2[C.... |
3 | 2RTM | - | IMI | C10 H17 N3 O2 S | C1[C@H]2[C.... |
4 | 4Y59 | Kd = 5.8 uM | T21 | C14 H8 F3 N O2 | c1cc(cc(c1.... |
5 | 1NQM | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
6 | 1VWQ | - | HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA | n/a | n/a |
7 | 1NC9 | - | IMI | C10 H17 N3 O2 S | C1[C@H]2[C.... |
8 | 2RTI | - | GLL | C4 H6 N4 O2 | C12C(NC(=O.... |
9 | 5B5G | Kd = 5.6 uM | 6FX | C14 H10 N2 O4 | COC(=O)c1c.... |
10 | 4Y5D | Kd = 1.2 uM | MT6 | C15 H11 N O4 | COC(=O)c1c.... |
11 | 1SRJ | - | NAB | C17 H12 N2 O3 | c1ccc2c(c1.... |
12 | 4CPF | - | LH3 | C32 H34 N4 O6 S | COC(=O)c1c.... |
13 | 1NDJ | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
14 | 2IZL | Kd = 1 uM | IMI | C10 H17 N3 O2 S | C1[C@H]2[C.... |
15 | 2RTJ | - | GLL | C4 H6 N4 O2 | C12C(NC(=O.... |
16 | 1SWR | Kd = 0.12 uM | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
17 | 1SWE | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
18 | 1SRF | - | MTB | C17 H18 N2 O3 | CC(C)(C)c1.... |
19 | 2RTO | - | IMI | C10 H17 N3 O2 S | C1[C@H]2[C.... |
20 | 1SWT | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
21 | 1SWP | Ka = 100000000 M^-1 | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
22 | 1VWG | - | ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 | n/a | n/a |
23 | 2RTF | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
24 | 1VWC | - | ACE CYS HIS PRO GLN PHE CYS NH2 | n/a | n/a |
25 | 1STS | Ki = 10 uM | PHE CYS HIS PRO GLN ASN THR NH2 | n/a | n/a |
26 | 2IZI | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
27 | 1VWN | Kd ~ 1500 nM | ACE CYS HIS PRO GLN PHE CYS NH2 | n/a | n/a |
28 | 2IZF | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
29 | 1SWD | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
30 | 1LCW | - | SHM | C11 H18 N2 O3 S | C1[C@H]2[C.... |
31 | 1RXK | - | BNI | C16 H20 N4 O4 S | c1cc(ccc1N.... |
32 | 1SRG | Ki = 5 uM | MHB | C14 H12 N2 O3 | Cc1cc(ccc1.... |
33 | 1I9H | - | BNI | C16 H20 N4 O4 S | c1cc(ccc1N.... |
34 | 1VWR | - | HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA | n/a | n/a |
35 | 2IZH | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
36 | 2RTP | - | IMI | C10 H17 N3 O2 S | C1[C@H]2[C.... |
37 | 1SLD | Kd = 270 nM | ACE CYS HIS PRO GLN PHE CYS NH2 | n/a | n/a |
38 | 1KL3 | Kd = 1.37 uM | ASN TRP SER HIS PRO GLN PHE GLU LYS | n/a | n/a |
39 | 1DF8 | Kd = 0.2 nM | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
40 | 3T6F | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
41 | 1VWO | - | ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 | n/a | n/a |
42 | 1VWK | - | HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA | n/a | n/a |
43 | 1SLG | Kd = 125 uM | PHE SER HIS PRO GLN ASN THR | n/a | n/a |
44 | 2RTQ | - | IMI | C10 H17 N3 O2 S | C1[C@H]2[C.... |
45 | 1N43 | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
46 | 3WZN | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
47 | 1VWD | - | ACE CYS HIS PRO GLN PHE CYS NH2 | n/a | n/a |
48 | 2Y3F | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
49 | 1VWL | Kd = 2.33 uM | HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA | n/a | n/a |
50 | 1VWA | - | PHE SER HIS PRO GLN ASN THR | n/a | n/a |
51 | 2IZG | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
52 | 3MG5 | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
53 | 1SRI | Ki = 0.83 uM | DMB | C15 H14 N2 O3 | Cc1cc(cc(c.... |
54 | 1KL5 | Kd = 1 uM | ASN TRP SER HIS PRO GLN PHE GLU LYS | n/a | n/a |
55 | 1VWH | - | ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 | n/a | n/a |
56 | 1PTS | - | PHE SER HIS PRO GLN ASN THR | n/a | n/a |
57 | 1MK5 | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
58 | 1LUQ | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
59 | 1VWB | - | ACE CYS HIS PRO GLN PHE CYS NH2 | n/a | n/a |
60 | 2IZK | - | GLL | C4 H6 N4 O2 | C12C(NC(=O.... |
61 | 1VWE | - | ACE CYS HIS PRO GLN PHE CYS NH2 | n/a | n/a |
62 | 2RTN | - | IMI | C10 H17 N3 O2 S | C1[C@H]2[C.... |
63 | 1MEP | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
64 | 3WYP | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
65 | 2RTL | - | IMI | C10 H17 N3 O2 S | C1[C@H]2[C.... |
66 | 1N9M | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
67 | 1VWI | - | HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA | n/a | n/a |
68 | 2IZJ | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
69 | 1STR | Ki = 17 uM | ACE CYS HIS PRO GLN ASN THR NH2 | n/a | n/a |
70 | 1VWP | - | ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 | n/a | n/a |
71 | 1VWJ | - | HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA | n/a | n/a |
72 | 1LCV | - | SNR | C9 H14 N2 O3 S | C1[C@H]2[C.... |
73 | 1RSU | Kd = 72 uM | SER ASN TRP SER HIS PRO GLN PHE GLU LYS | n/a | n/a |
74 | 2RTH | - | GLL | C4 H6 N4 O2 | C12C(NC(=O.... |
75 | 5B5F | Kd = 5.6 uM | 6F3 | C14 H12 N2 O4 S | CNS(=O)(=O.... |
76 | 2F01 | Kd ~ 0.1 pM | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
77 | 1VWM | - | ACE CYS HIS PRO GLN PHE CYS NH2 | n/a | n/a |
78 | 2GH7 | Kd ~ 0.1 pM | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
79 | 4JNJ | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
80 | 2JGS | Kd = 10 fM | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
81 | 3SZJ | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
82 | 3T2W | Kd = 0.00000145 M | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
83 | 3RDQ | Kd = 0.49 nM | DTB | C10 H18 N2 O3 | C[C@H]1[C@.... |
84 | 3RDO | Kd = 0.14 nM | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
85 | 3RDM | Kd = 0.14 nM | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
86 | 2OF8 | - | BNI | C16 H20 N4 O4 S | c1cc(ccc1N.... |
87 | 2FHL | - | BNI | C16 H20 N4 O4 S | c1cc(ccc1N.... |
88 | 2OFB | - | BNI | C16 H20 N4 O4 S | c1cc(ccc1N.... |
89 | 3X00 | Kd = 0.83 nM | ZOF ZOF EDN | n/a | n/a |
90 | 2A5C | Kd = 24 uM | 8DA | C10 H15 N5 O4 | C1[C@H]([C.... |
91 | 3VGW | Ka = 200000 M^-1 | NVZ | C12 H18 N2 O4 S | CC(=O)N1[C.... |
92 | 1IJ8 | - | BNI | C16 H20 N4 O4 S | c1cc(ccc1N.... |
93 | 3VHI | Ka = 2300000 M^-1 | VHI | C18 H22 N2 O5 S | c1ccc(cc1).... |
94 | 2A8G | Kd = 205 uM | GNG | C10 H13 N5 O4 | c1nc2c(n1[.... |
95 | 4I60 | Kd = 1.87 uM | B1R | C20 H16 N2 O2 Ru S | C1[C@H]2[C.... |
96 | 5IRW | - | D9P | C26 H26 N2 O2 | C[C@H]1[C@.... |
97 | 5F2B | - | 9RU | C31 H41 Cl2 N5 O2 Ru S | Cc1cc(c(c(.... |
98 | 4OKA | - | 5IR | C18 H26 Ir N5 O4 S2 | c1cc(ccc1N.... |
99 | 6AUL | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
100 | 4GJV | - | 0OD | C21 H32 Cl3 N3 O2 Rh S | CC12=C3([R.... |
101 | 6ESU | Ki = 249.3 mM | 6IR | C18 H27 N5 O4 S2 | c1cc(ccc1N.... |
102 | 4GJS | - | 0OD | C21 H32 Cl3 N3 O2 Rh S | CC12=C3([R.... |
103 | 2WPU | Kd < 60 nM | KYT | C24 H39 Cl N5 O2 Ru S | CC1=[CH]2C.... |
104 | 3PK2 | - | 4IR | C28 H45 Cl Ir N5 O4 S2 | C[CH]12[CH.... |
105 | 6ESS | - | 4IR | C28 H45 Cl Ir N5 O4 S2 | C[CH]12[CH.... |
106 | 2ZSC | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
107 | 3EW2 | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
108 | 5N99 | Kd = 61.3 uM | ASN GLN DPR TRP GLN | n/a | n/a |
109 | 4GGZ | Kd = 0.066 nM | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
110 | 2UYW | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
111 | 2UZ2 | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
112 | 1SWG | Kd = 43.9 nM | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
113 | 4GD9 | - | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
114 | 4BCS | Kd = 103 nM | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
115 | 4EKV | Kd = 0.00000145 M | BTN | C10 H16 N2 O3 S | C1[C@H]2[C.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | BTQ | 1 | 1 |
2 | BTN | 1 | 1 |
3 | SHM | 0.884615 | 1 |
4 | SNR | 0.807692 | 1 |
5 | BH7 | 0.734375 | 0.921569 |
6 | IMI | 0.644068 | 0.803922 |
7 | BTI | 0.62069 | 0.914894 |
8 | B1R | 0.6 | 0.632353 |
9 | BYT | 0.581081 | 0.87037 |
10 | BNI | 0.554054 | 0.656716 |
11 | 41M | 0.554054 | 0.830189 |
12 | B9P | 0.5 | 0.796296 |
13 | ZOF | 0.493333 | 0.833333 |
14 | LUV | 0.476744 | 0.745763 |
15 | NVZ | 0.457143 | 0.75 |
16 | LH3 | 0.455556 | 0.666667 |
17 | BSO | 0.454545 | 0.79661 |
This union binding pocket(no: 1) in the query (biounit: 3t2w.bio1) has 16 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 2GJ5 | VD3 | None |
2 | 4R38 | RBF | None |
3 | 1LFO | OLA | None |
4 | 5DJT | FMN | None |
5 | 1UNB | PN1 | None |
6 | 1UNB | AKG | None |
7 | 4XF6 | LIP | None |
8 | 4XF6 | INS | None |
9 | 4XF6 | ADP | None |
10 | 2CM4 | RCL | None |
11 | 5HA0 | LTD | None |
12 | 2R5V | HHH | None |
13 | 3T50 | FMN | None |
14 | 4MNS | 2AX | None |
15 | 1VYF | OLA | None |
16 | 3E85 | BSU | None |
17 | 5CSD | ACD | None |
18 | 2BYC | FMN | None |
19 | 4PLT | OXM | None |
20 | 4PLT | NAI | None |
21 | 1X0P | FAD | None |
22 | 5T9C | G3P | None |
23 | 4C2V | YJA | None |
24 | 1OPB | RET | None |
25 | 1W31 | SHO | None |
26 | 1DRY | AKG | None |
27 | 1DRY | AAG | None |
28 | 1SU2 | ATP | 1.63934 |
29 | 3FW4 | CAQ | 1.68539 |
30 | 4HIA | FMN | 1.70455 |
31 | 5L4S | 6KX | 1.88679 |
32 | 5L4S | NAP | 1.88679 |
33 | 3RGA | LSB | 2.45902 |
34 | 3D72 | FAD | 2.45902 |
35 | 2OBF | F83 | 2.45902 |
36 | 3IS2 | FAD | 2.45902 |
37 | 1KQW | RTL | 2.45902 |
38 | 3RGA | ILD | 2.45902 |
39 | 2PR5 | FMN | 2.45902 |
40 | 4OMJ | 2TX | 2.45902 |
41 | 1VLH | PNS | 2.45902 |
42 | 3LF0 | ATP | 2.63158 |
43 | 5XVG | 8FX | 3.27869 |
44 | 4L9I | 8PR | 3.27869 |
45 | 4IJP | 1EH | 3.27869 |
46 | 4XQA | 423 | 3.27869 |
47 | 6EOZ | 58K | 3.27869 |
48 | 6EOZ | AKG | 3.27869 |
49 | 3ZGJ | RMN | 3.27869 |
50 | 4M26 | AKG | 3.27869 |
51 | 1QIN | GIP | 4.09836 |
52 | 6MPT | C30 | 4.09836 |
53 | 5KD6 | LBU | 4.09836 |
54 | 3OTI | C0T | 4.09836 |
55 | 2HZQ | STR | 4.09836 |
56 | 5KD6 | 6C7 | 4.09836 |
57 | 5I0U | DCY | 4.09836 |
58 | 2EQA | AMP | 4.09836 |
59 | 3QLM | PLM | 4.09836 |
60 | 4ONA | UW1 | 4.09836 |
61 | 2VZZ | SCA | 4.09836 |
62 | 5DQ8 | FLF | 4.16667 |
63 | 4CYI | ATP | 4.91803 |
64 | 2WSB | NAD | 4.91803 |
65 | 4J36 | FAD | 4.91803 |
66 | 4J36 | 1HR | 4.91803 |
67 | 4L3L | 5FI | 4.91803 |
68 | 4B1M | FRU FRU | 4.91803 |
69 | 2IID | PHE | 4.91803 |
70 | 2IID | FAD | 4.91803 |
71 | 6CGD | GNP | 4.91803 |
72 | 4NZ6 | DLY | 4.91803 |
73 | 2HKA | C3S | 4.91803 |
74 | 5TBM | 79A | 5.12821 |
75 | 1N5S | ADL | 5.35714 |
76 | 6BU0 | IHP | 5.7377 |
77 | 4WNK | 453 | 5.7377 |
78 | 1OGX | EQU | 5.7377 |
79 | 5HV0 | AKG | 5.7377 |
80 | 4GCZ | FMN | 5.7377 |
81 | 5YF9 | NIO | 5.7377 |
82 | 3A7R | LAQ | 5.7377 |
83 | 2IFW | ACE PHE LYS PHE PSA LEU AAR | 5.7377 |
84 | 1SNY | NAP | 5.7377 |
85 | 1MH5 | HAL | 5.7377 |
86 | 2YG2 | S1P | 5.7377 |
87 | 2JAH | NDP | 5.7377 |
88 | 1IND | EOT | 5.7377 |
89 | 2GQS | C2R | 5.7377 |
90 | 5ML3 | DL3 | 6.55738 |
91 | 5BU3 | 4W9 | 6.55738 |
92 | 4FFG | LBS | 6.55738 |
93 | 5O9W | AKG | 6.55738 |
94 | 1VA6 | ADP | 6.55738 |
95 | 1VA6 | P2S | 6.55738 |
96 | 2CSN | CKI | 6.55738 |
97 | 1KGI | T4A | 6.55738 |
98 | 4NZN | 2OU | 6.55738 |
99 | 4NZN | ANP | 6.55738 |
100 | 2JAP | NDP | 6.55738 |
101 | 4WO4 | JLS | 6.55738 |
102 | 4BXF | AKG | 6.55738 |
103 | 4TW7 | 37K | 6.55738 |
104 | 5HWO | HMG | 6.55738 |
105 | 5KWY | C3S | 6.55738 |
106 | 1YRX | FMN | 6.61157 |
107 | 1QY1 | PRZ | 7.37705 |
108 | 6BXI | ANP | 7.37705 |
109 | 3ORK | AGS | 7.37705 |
110 | 4D06 | NAR | 7.37705 |
111 | 4CQM | NAP | 7.37705 |
112 | 5KGS | 6SR | 7.37705 |
113 | 4NS0 | PIO | 8.19672 |
114 | 3GE7 | AFQ | 8.19672 |
115 | 5UIU | 8CG | 8.19672 |
116 | 4YZ5 | SLT | 8.19672 |
117 | 2ZRU | FMN | 8.19672 |
118 | 3N9O | OGA | 8.19672 |
119 | 3N9P | OGA | 8.19672 |
120 | 4L80 | 1VU | 8.19672 |
121 | 1E5F | PLP | 8.19672 |
122 | 5GT9 | NAP | 8.19672 |
123 | 2BOS | GLA GAL | 8.82353 |
124 | 3PQB | VGP | 9.01639 |
125 | 4QTB | 38Z | 9.01639 |
126 | 5BVE | 4VG | 9.01639 |
127 | 5G61 | FNY | 9.01639 |
128 | 5NUF | NAD | 9.03614 |
129 | 5NUE | NAD | 9.03614 |
130 | 3Q8G | PEE | 9.83607 |
131 | 1ZB6 | GST | 9.83607 |
132 | 1ZB6 | DIN | 9.83607 |
133 | 3QUZ | QUV | 9.83607 |
134 | 5EO8 | TFU | 9.83607 |
135 | 1WMA | AB3 | 9.83607 |
136 | 1WMA | NDP | 9.83607 |
137 | 1ME8 | RVP | 9.83607 |
138 | 4P6C | RES | 9.83607 |
139 | 2PVN | P63 | 9.83607 |
140 | 2E56 | MYR | 9.83607 |
141 | 1V7R | CIT | 10.6557 |
142 | 2YNE | YNE | 10.6557 |
143 | 2YNE | NHW | 10.6557 |
144 | 3EWK | FAD | 10.6557 |
145 | 2QL9 | CIT | 10.6557 |
146 | 1GT4 | UNA | 10.6557 |
147 | 4MIB | 28M | 11.4754 |
148 | 3LXN | MI1 | 11.4754 |
149 | 2BPM | 529 | 11.4754 |
150 | 6C0T | EE4 | 11.4754 |
151 | 5SVV | FMN | 12.2951 |
152 | 2JLD | AG1 | 13.1148 |
153 | 2GU8 | 796 | 13.1148 |
154 | 3I6I | NDP | 13.1148 |
155 | 2QCS | ANP | 13.1148 |
156 | 4B5W | PYR | 13.1148 |
157 | 3FHI | ANP | 13.1148 |
158 | 2RHQ | GAX | 13.1148 |
159 | 3KV5 | OGA | 13.1148 |
160 | 4HKP | TKW | 13.1148 |
161 | 4P8K | FAD | 13.9344 |
162 | 5L6G | XYP | 15.5738 |
163 | 1DMH | LIO | 17.2131 |
164 | 4AZW | ATP | 18.8525 |
165 | 3GM5 | CIT | 19.6721 |
166 | 5A1T | OXM | 19.6721 |
167 | 2J8C | U10 | 22.1311 |
168 | 4EE7 | PIS | 22.1311 |
169 | 2GOO | NDG | 22.807 |
170 | 5IXG | OTP | 22.9508 |
171 | 5Y4K | AKR | 24.5902 |
172 | 4M1U | A2G MBG | 24.5902 |
173 | 2JDR | L20 | 26.2295 |
174 | 2JDR | GLY ARG PRO ARG THR THR SER PHE ALA GLU | 26.2295 |
175 | 4OTK | MLI | 37.7049 |
This union binding pocket(no: 2) in the query (biounit: 3t2w.bio1) has 16 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |