MolNFT v1 · #88169 · protein
Crystal structure of mn-bound S.PYOGENES CAS9
4CMQ · CRISPR-associated endonuclease CAS9/CSN1: “Crystal structure of mn-bound S.PYOGENES CAS9”. X-ray diffraction, 2 ligands (MN, SO4), 20 pockets (best druggability 0.81). MolNFT v1 #88169 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4CMQ
- Type
- protein
- Length
- 2,324 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- CRISPR-associated endonuclease CAS9/CSN1
- EC
- 3.1.-.-
- UniProt
- Q99ZW2
- Ligands
- MN, SO4
- Pockets
- 20 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 50% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | CRISPR-associated endonuclease CAS9/CSN1 (EC 3.1.-.-) | protein | 1156 | 51% helix, 12% strand | Q99ZW2 |
| B | CRISPR-associated endonuclease CAS9/CSN1 (EC 3.1.-.-) | protein | 1168 | 50% helix, 11% strand | Q99ZW2 |
Ligands and binding sites
- MN · Manganese (II) ion · metal · 13 copies · chains A, B
- SO4 · Sulfate ion · ion · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1068 | 0.81 | 0.83 | 106 | SO4 |
| 2 | 806 | 0.80 | 0.83 | 79 | SO4 |
| 3 | 397 | 0.76 | 0.86 | 42 | empty |
| 4 | 506 | 0.73 | 0.82 | 43 | empty |
| 5 | 68 | 0.69 | 0.95 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 706 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
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 Q99ZW2
- Elsewhere: RCSB PDB 4CMQ · PDBe 4CMQ · UniProt Q99ZW2
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