Research workbench
Crystal structure of NME1CAS9 in complex with sgrna and target DNA (atatgatt pam) in catalytic state
Analyse Crystal structure of NME1CAS9 in complex with sgrna and target DNA (atatgatt… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6JDV
- Type
- protein + DNA + RNA
- Length
- 1,225 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- CRISPR-associated endonuclease CAS9; Sgrna; Target DNA strand; Non-target DNA strand
- EC
- 3.1.-.-
- UniProt
- C9X1G5
- Ligands
- MG
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 4 distinct chains · 39% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | CRISPR-associated endonuclease CAS9 (EC 3.1.-.-) | protein | 1036 | 39% helix, 16% strand | C9X1G5 |
| B | Sgrna | rna | 143 | — | — |
| C | Target DNA strand | dna | 35 | — | — |
| D | Non-target DNA strand | dna | 11 | — | — |
Ligands and binding sites
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 | 706 | 0.86 | 0.91 | 60 | empty |
| 2 | 657 | 0.84 | 0.88 | 84 | EDO |
| 3 | 354 | 0.79 | 0.89 | 36 | empty |
| 4 | 222 | 0.77 | 0.91 | 23 | empty |
| 5 | 216 | 0.75 | 0.90 | 28 | empty |
Interfaces
5 interfaces between chains.
- A–B · 7041 Ų buried · 171 hydrogen bonds · protein-nucleic
- A–C · 2945 Ų buried · 55 hydrogen bonds · protein-nucleic
- B–C · 1137 Ų buried · 91 hydrogen bonds · nucleic-nucleic
- A–D · 664 Ų buried · 7 hydrogen bonds · protein-nucleic
- C–D · 476 Ų buried · 36 hydrogen bonds · nucleic-nucleic
Compared structures
- 6JDV · Crystal structure of Nme1Cas9 in complex with sgRNA and target DNA (ATATGATT PAM) in… · the same entry in another collection · chain A against A, TM-score 1.00
- C9X1G5 · AlphaFold monomer V2.0 prediction for CRISPR-associated endonuclease CAS9 (C9X1G5) · a predicted model of the same protein · chain A against A, TM-score 0.79
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 C9X1G5
- Elsewhere: RCSB PDB 6JDV · PDBe 6JDV · UniProt C9X1G5
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