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Crystal structure of the CRISPR-CAS RNA silencing cmr complex bound to a target analog

Analyse Crystal structure of the CRISPR-CAS RNA silencing cmr complex bound to a target… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
3X1L
Type
protein + DNA + RNA
Length
2,524 residues
Chains
10
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
CRISPR system cmr subunit CMR2; CRISPR system cmr subunit CMR3; CMR4; CRISPR system cmr…
UniProt
Q8U1S6, Q8U1S7, O28416, O28417, O28418
Ligands
ZN, MG
Pockets
20 · best druggability 0.87

Structure

x-ray diffraction · 10 distinct chains · 43% helix, 23% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ACRISPR system cmr subunit CMR2protein57359% helix, 15% strandQ8U1S6
BCRISPR system cmr subunit CMR3protein31916% helix, 43% strandQ8U1S7
CCMR4protein32235% helix, 30% strandO28416
DCMR4protein33133% helix, 28% strandO28416
ECMR4protein33032% helix, 29% strandO28416
FCRISPR system cmr subunit CMR5protein14673% helix, 0% strandO28417
GCRISPR system cmr subunit CMR5protein15270% helix, 0% strandO28417
HCMR6protein29746% helix, 18% strandO28418
IRNA (32-mer)rna32——
JDNA (5'- D(*TP*GP*CP*TP*CP*TP*CP*AP*GP*CP*CP*GP*CP*AP*AP*GP*GP*AP*CP*CP*GP*CP* AP*TP*AP*CP*TP*AP*CP*AP*A)-3')dna22——

Ligands and binding sites

  • ZN · Zinc ion · metal · chains A
  • MG · Magnesium ion · metal · chains B, I

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.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
18260.870.90103empty
27330.850.8869empty
32900.830.9454empty
43710.830.9350empty
58760.800.8383empty

Interfaces

35 interfaces between chains.

  • A–B · 2241 Ų buried · 27 hydrogen bonds · protein-protein
  • E–H · 2061 Ų buried · 28 hydrogen bonds · protein-protein
  • C–D · 1606 Ų buried · 24 hydrogen bonds · protein-protein
  • B–I · 1595 Ų buried · 52 hydrogen bonds · protein-nucleic
  • D–E · 1518 Ų buried · 24 hydrogen bonds · protein-protein

Compared structures

  • 3X1L · Crystal Structure of the CRISPR-Cas RNA Silencing Cmr Complex Bound to a Target Analog · the same entry in another collection · chain J against J, TM-score 1.00
  • Q8U1S6 · AlphaFold monomer V2.0 prediction for CRISPR system cmr subunit CMR2 (Q8U1S6) · a predicted model of the same protein · chain A against A, TM-score 0.99
  • O28417 · AlphaFold monomer V2.0 prediction for CRISPR system cmr subunit CMR5 (O28417) · a predicted model of the same protein · chain F against A, TM-score 0.98

Analyse

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