6DWD
SAMHD1 Bound to Clofarabine-TP in the Catalytic Pocket and Allosteric Pocket
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 (D, C, B, A) | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 | polymer | 550 | 63426.4 | 4 | UniProt (Q9Y3Z3) Pfam (PF01966) | Homo sapiens (Human) | dNTPase,Dendritic cell-derived IFNG-induced protein,DCIP,Monocyte protein 5,MOP-5,SAM domain and HD domain-containing protein 1 |
| 2 | E, G, GA, HA, RA... (D, B, A, C) | 9-{2-deoxy-2-fluoro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-2-me thyl-9H-purin-6-amine | non-polymer | 523.2 | 8 | Chemie (HDV) | |||
| 3 | F, H, IA, T (D, B, C) | GUANOSINE-5'-TRIPHOSPHATE | non-polymer | 523.2 | 4 | Chemie (GTP) | |||
| 4 | I, J, JA, QA, SA... (D, B, A, C) | MAGNESIUM ION | non-polymer | 24.3 | 10 | Chemie (MG) | |||
| 5 | AA, AB, BA, BB, CA... (C, A, D, B) | SODIUM ION | non-polymer | 23.0 | 23 | Chemie (NA) | |||
| 6 | DA, EA, EB, FB, GB... (C, A, B, D) | GLYCINE | non-polymer | 75.1 | 7 | Chemie (GLY) | |||
| 7 | PA, R (B, D) | SUCCINIC ACID | non-polymer | 118.1 | 2 | Chemie (SIN) | |||
| 8 | FA (C) | PHOSPHATE ION | non-polymer | 95.0 | 1 | Chemie (PO4) | |||
| 9 | HB (A) | 3,3',3''-phosphanetriyltripropanoic acid | non-polymer | 250.2 | 1 | Chemie (TCE) | |||
| 10 | IB, JB, KB, LB (D, C, B, A) | water | water | 18.0 | 1050 | Chemie (HOH) |
Sequence modifications
D, C, B, A: 113 - 626 (UniProt: Q9Y3Z3)
| PDB | External Database | Details |
|---|---|---|
| Met 77 | - | initiating methionine |
| Gly 78 | - | expression tag |
| Ser 79 | - | expression tag |
| Ser 80 | - | expression tag |
| His 81 | - | expression tag |
| His 82 | - | expression tag |
| His 83 | - | expression tag |
| His 84 | - | expression tag |
| His 85 | - | expression tag |
| His 86 | - | expression tag |
| Ser 87 | - | expression tag |
| Ser 88 | - | expression tag |
| Gly 89 | - | expression tag |
| Leu 90 | - | expression tag |
| Val 91 | - | expression tag |
| Pro 92 | - | expression tag |
| Arg 93 | - | expression tag |
| Gly 94 | - | expression tag |
| Ser 95 | - | expression tag |
| His 96 | - | expression tag |
| Met 97 | - | expression tag |
| Ala 98 | - | expression tag |
| Ser 99 | - | expression tag |
| Met 100 | - | expression tag |
| Thr 101 | - | expression tag |
| Gly 102 | - | expression tag |
| Gly 103 | - | expression tag |
| Gln 104 | - | expression tag |
| Gln 105 | - | expression tag |
| Met 106 | - | expression tag |
| Gly 107 | - | expression tag |
| Arg 108 | - | expression tag |
| Asp 109 | - | expression tag |
| Pro 110 | - | expression tag |
| Asn 111 | - | expression tag |
| Ser 112 | - | expression tag |
| Arg 206 | His 206 | engineered mutation |
| Asn 207 | Asp 207 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 4 |
| Total formula weight | 253705.5 | |
| Non-Polymers* | Number of molecules | 56 |
| Total formula weight | 8156.9 | |
| All* | Total formula weight | 261862.4 |
