26XC
Identification of AMPD2 Allosteric Inhibitors with Novel Mechanism of Action by Fragment Merging Approach
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B, C, D (A, B, C, D) | AMP deaminase 2 | polymer | 678 | 78752.6 | 4 | UniProt (Q01433) Pfam (PF19326) | Homo sapiens (human) | AMP deaminase isoform L |
| 2 | E, K, P, V (A, B, C, D) | ZINC ION | non-polymer | 65.4 | 4 | Chemie (ZN) PubChem (32051) | |||
| 3 | F, G, I, L, M... (A, B, C, D) | PHOSPHATE ION | non-polymer | 95.0 | 10 | Chemie (PO4) PubChem (1061) | |||
| 4 | H, N, S, Y (A, B, C, D) | 5-chloro-1H-benzimidazole | non-polymer | 152.6 | 4 | Chemie (ES9) | |||
| 5 | J, O, T, Z (A, B, C, D) | SULFATE ION | non-polymer | 96.1 | 4 | Chemie (SO4) |
Sequence modifications
A, B, C, D: 130 - 798 (UniProt: Q01433)
| PDB | External Database | Details |
|---|---|---|
| Met 121 | - | initiating methionine |
| Asp 122 | - | expression tag |
| Tyr 123 | - | expression tag |
| Lys 124 | - | expression tag |
| Asp 125 | - | expression tag |
| Asp 126 | - | expression tag |
| Asp 127 | - | expression tag |
| Asp 128 | - | expression tag |
| Lys 129 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 4 |
| Total formula weight | 315010.6 | |
| Non-Polymers* | Number of molecules | 22 |
| Total formula weight | 2205.9 | |
| All* | Total formula weight | 317216.5 |
