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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 | 4G9P | - | CDI | C5 H12 O9 P2 | C[C@@]1([C.... |
2 | 4S3C | - | 43Q | C5 H13 O9 P2 | C[C+](CO)[.... |
3 | 4S39 | - | H6P | C5 H12 O8 P2 | C/C(=CCO[P.... |
4 | 4S3B | - | 43Q | C5 H13 O9 P2 | C[C+](CO)[.... |
5 | 4S23 | - | H6P | C5 H12 O8 P2 | C/C(=CCO[P.... |
6 | 4S3A | - | 43Q | C5 H13 O9 P2 | C[C+](CO)[.... |
7 | 4S38 | - | CDI | C5 H12 O9 P2 | C[C@@]1([C.... |
8 | 4S3F | ic50 = 580 nM | 43W | C4 H8 O7 P2 | C#CCCOP(=O.... |
9 | 4S3E | ic50 = 770 nM | 0CG | C3 H6 O7 P2 | C#CCOP(=O).... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 4G9P | - | CDI | C5 H12 O9 P2 | C[C@@]1([C.... |
2 | 4S3C | - | 43Q | C5 H13 O9 P2 | C[C+](CO)[.... |
3 | 4S39 | - | H6P | C5 H12 O8 P2 | C/C(=CCO[P.... |
4 | 4S3B | - | 43Q | C5 H13 O9 P2 | C[C+](CO)[.... |
5 | 4S23 | - | H6P | C5 H12 O8 P2 | C/C(=CCO[P.... |
6 | 4S3A | - | 43Q | C5 H13 O9 P2 | C[C+](CO)[.... |
7 | 4S38 | - | CDI | C5 H12 O9 P2 | C[C@@]1([C.... |
8 | 4S3F | ic50 = 580 nM | 43W | C4 H8 O7 P2 | C#CCCOP(=O.... |
9 | 4S3E | ic50 = 770 nM | 0CG | C3 H6 O7 P2 | C#CCOP(=O).... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 43W | 1 | 1 |
2 | 0CG | 0.527778 | 0.903226 |
3 | P23 | 0.5 | 0.852941 |
4 | DED | 0.461538 | 0.630435 |
5 | IPR | 0.45 | 0.805556 |
6 | 0CH | 0.45 | 0.805556 |
7 | P25 | 0.439024 | 0.763158 |
8 | IPE | 0.439024 | 0.789474 |
9 | 0JX | 0.439024 | 0.967742 |
10 | 0K2 | 0.428571 | 0.878788 |
11 | 0O3 | 0.418605 | 0.810811 |
12 | P22 | 0.416667 | 0.787879 |
13 | EIP | 0.409091 | 0.783784 |
14 | 0CJ | 0.409091 | 0.763158 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | DMA | 0.9397 |
2 | IS3 | 0.9342 |
3 | 0CN | 0.9271 |
4 | 3PO | 0.9070 |
5 | DLT | 0.8895 |
6 | 1AE | 0.8887 |
7 | NBB | 0.8880 |
8 | M44 | 0.8823 |
9 | CIT | 0.8818 |
10 | TRC | 0.8749 |
11 | AOR | 0.8733 |
12 | 43Q | 0.8733 |
13 | 0CM | 0.8731 |
14 | GLY ASP | 0.8726 |
15 | G88 | 0.8719 |
16 | NLQ | 0.8719 |
17 | FLC | 0.8695 |
18 | NLG | 0.8682 |
19 | B3M | 0.8680 |
20 | NCD | 0.8634 |
21 | 6R8 | 0.8589 |
22 | PPK | 0.8587 |
23 | HS7 | 0.8521 |
This union binding pocket(no: 1) in the query (biounit: 4s3f.bio1) has 40 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 4s3f.bio1) has 40 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |