MolNFT v1 · #46911 · protein
Crystal structure of the S290G active site mutant of ts-DHFR from cryptosporidium hominis
2OIP · Chain a, crystal structure of DHFR: “Crystal structure of the S290G active site mutant of ts-DHFR from cryptosporidium hominis”. X-ray diffraction, 4 ligands (UMP, CB3, MTX), 20 pockets (best druggability 0.82). MolNFT v1 #46911 on…
- PDB
- 2OIP
- Type
- protein
- Length
- 2,572 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chain a, crystal structure of DHFR
- EC
- 2.1.1.45, 1.5.1.3
- UniProt
- Q5CGA3
- Ligands
- UMP, CB3, MTX, NDP
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 4 distinct chains · 28% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Chain a, crystal structure of DHFR (EC 2.1.1.45, 1.5.1.3) | protein | 516 | 29% helix, 25% strand | Q5CGA3 |
| C | Chain a, crystal structure of DHFR (EC 2.1.1.45, 1.5.1.3) | protein | 514 | 29% helix, 26% strand | Q5CGA3 |
| D | Chain a, crystal structure of DHFR (EC 2.1.1.45, 1.5.1.3) | protein | 515 | 28% helix, 25% strand | Q5CGA3 |
| E | Chain a, crystal structure of DHFR (EC 2.1.1.45, 1.5.1.3) | protein | 511 | 26% helix, 26% strand | Q5CGA3 |
Ligands and binding sites
- UMP · 2'-deoxyuridine 5'-monophosphate · ligand · 5 copies · chains A, B, C, D, E
- CB3 · 10-propargyl-5,8-dideazafolic acid · ligand · 5 copies · chains A, B, C, D, E
- MTX · Methotrexate · ligand · 5 copies · chains A, B, C, D, E
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 5 copies · chains A, B, C, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1084 | 0.82 | 0.83 | 91 | empty |
| 2 | 805 | 0.80 | 0.83 | 86 | empty |
| 3 | 447 | 0.79 | 0.87 | 53 | UMP, CB3 |
| 4 | 421 | 0.78 | 0.87 | 53 | UMP, CB3 |
| 5 | 444 | 0.77 | 0.86 | 46 | UMP, CB3 |
Interfaces
2 interfaces between chains.
- A–B · 4463 Ų buried · 80 hydrogen bonds · protein-protein
- C–D · 4451 Ų buried · 72 hydrogen bonds · protein-protein
Compared structures
- 2OIP · Crystal Structure of the S290G Active Site Mutant of TS-DHFR from Cryptosporidium hominis · the same entry in another collection · chain B against B, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q5CGA3
- Elsewhere: RCSB PDB 2OIP · PDBe 2OIP · UniProt Q5CGA3
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