MolNFT v1 · #74501 · protein + DNA
Crystal structure of the pfv S217H mutant intasome bound to magnesium and the insti MK2048
3OYL · Pfv integrase: “Crystal structure of the pfv S217H mutant intasome bound to magnesium and the insti MK2048”. X-ray diffraction, 5 ligands (ZZX, MG, ZN), 7 pockets (best druggability 0.70). MolNFT v1 #74501 on GenesisL1: 3D…
- PDB
- 3OYL
- Type
- protein + DNA
- Length
- 584 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pfv integrase; DNA (5'- D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3')…
- UniProt
- P14350
- Ligands
- ZZX, MG, ZN, SO4, NH4
- Pockets
- 7 · best druggability 0.70
Structure
x-ray diffraction · 4 distinct chains · 35% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pfv integrase | protein | 368 | 34% helix, 21% strand | P14350 |
| B | Pfv integrase | protein | 180 | 37% helix, 17% strand | P14350 |
| C | DNA (5'- D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3') | dna | 19 | — | — |
| D | DNA (5'- D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3') | dna | 17 | — | — |
Ligands and binding sites
- ZZX · (6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-N, 6-dimethyl-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1', 2':1,5]pyrrolo[2,3-d]pyridazine-4-carboxamide · ligand · chains A, C, D
- MG · Magnesium ion · metal · 3 copies · chains A, D, B
- ZN · Zinc ion · metal · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
- NH4 · Ammonium ion · ion · chains A, C
- GOL · Glycerol · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 406 | 0.70 | 0.82 | 59 | empty |
| 2 | 518 | 0.68 | 0.78 | 40 | empty |
| 3 | 194 | 0.53 | 0.78 | 27 | SO4 |
| 4 | 74 | 0.50 | 0.84 | 15 | empty |
| 5 | 205 | 0.49 | 0.76 | 26 | MG, ZZX |
Interfaces
4 interfaces between chains.
- A–B · 1425 Ų buried · 16 hydrogen bonds · protein-protein
- A–C · 1131 Ų buried · 25 hydrogen bonds · protein-nucleic
- C–D · 734 Ų buried · 66 hydrogen bonds · nucleic-nucleic
- A–D · 339 Ų buried · 3 hydrogen bonds · protein-nucleic
Compared structures
- 3OYL · Crystal structure of the PFV S217H mutant intasome bound to magnesium and the INSTI MK2048 · the same entry in another collection · chain C against C, 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 P14350
- Elsewhere: RCSB PDB 3OYL · PDBe 3OYL · UniProt P14350
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