MolNFT v1 · #148594 · protein + DNA
Crystal structure of the I-crei homing endonuclease D75N variant in complex with an altered version of its target DNA at 5NNN region in the presence of magnesium
6FB8 · DNA (5'- D(*TP*CP*AP*AP*AP*AP*CP*GP*TP*CP*GP*TP*AP*CP*GP*CP*…: “Crystal structure of the I-crei homing endonuclease D75N variant in complex with an altered version of its…”. X-ray diffraction, 1 ligand (MG), 6 pockets (best…
- PDB
- 6FB8
- Type
- protein + DNA
- Length
- 355 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA (5'- D(*TP*CP*AP*AP*AP*AP*CP*GP*TP*CP*GP*TP*AP*CP*GP*CP*AP*GP*TP*TP*TP*TP* GP*A)-3')…
- EC
- 3.1.-.-
- UniProt
- P05725
- Ligands
- MG
- Pockets
- 6 · best druggability 0.75
Structure
x-ray diffraction · 4 distinct chains · 53% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| D | DNA (5'- D(*TP*CP*AP*AP*AP*AP*CP*GP*TP*CP*GP*TP*AP*CP*GP*CP*AP*GP*TP*TP*TP*TP* GP*A)-3') | dna | 24 | — | — |
| C | DNA (5'- D(*TP*CP*AP*AP*AP*AP*CP*TP*GP*CP*GP*TP*AP*CP*GP*AP*CP*GP*TP*TP*TP*TP* GP*A)-3') | dna | 24 | — | — |
| A | DNA endonuclease I-crei (EC 3.1.-.-) | protein | 154 | 53% helix, 20% strand | P05725 |
| B | DNA endonuclease I-crei (EC 3.1.-.-) | protein | 153 | 54% helix, 21% strand | P05725 |
Ligands and binding sites
- MG · Magnesium ion · metal · 4 copies · chains D, C, A, B
- PGO · S-1,2-propanediol · additive · 4 copies · chains A, B, D, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 115 | 0.75 | 0.96 | 31 | empty |
| 2 | 223 | 0.75 | 0.90 | 44 | empty |
| 3 | 75 | 0.59 | 0.89 | 13 | empty |
| 4 | 74 | 0.49 | 0.84 | 23 | PGO |
| 5 | 58 | 0.48 | 0.86 | 24 | PGO |
Interfaces
6 interfaces between chains.
- D–C · 1181 Ų buried · 118 hydrogen bonds · nucleic-nucleic
- D–A · 973 Ų buried · 19 hydrogen bonds · protein-nucleic
- A–B · 958 Ų buried · 16 hydrogen bonds · protein-protein
- C–B · 944 Ų buried · 23 hydrogen bonds · protein-nucleic
- D–B · 908 Ų buried · 19 hydrogen bonds · protein-nucleic
Compared structures
- 6FB8 · Crystal Structure of the I-CreI Homing Endonuclease D75N variant in complex with an… · the same entry in another collection · chain D against D, TM-score 1.00
- P05725 · AlphaFold monomer V2.0 prediction for DNA endonuclease I-crei (P05725) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P05725
- Elsewhere: RCSB PDB 6FB8 · PDBe 6FB8 · UniProt P05725
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