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MolNFT v1 · #156138 · protein + DNA

Crystal structure of the SAMD1 wh domain and DNA complex

6LUI · Atherin: “Crystal structure of the SAMD1 wh domain and DNA complex”. X-ray diffraction, 2 pockets (best druggability 0.42). MolNFT v1 #156138 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB
6LUI
Type
protein + DNA
Length
97 residues
Chains
3
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Atherin; DNA (5'-D(*AP*CP*CP*TP*GP*CP*GP*CP*AP*CP*CP*AP*T)-3'); DNA…
UniProt
Q6SPF0
Pockets
2 · best druggability 0.42

Structure

x-ray diffraction · 3 distinct chains · 55% helix, 17% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
AAtherinprotein7155% helix, 17% strandQ6SPF0
BDNA (5'-D(*AP*CP*CP*TP*GP*CP*GP*CP*AP*CP*CP*AP*T)-3')dna13——
CDNA (5'-D(*AP*TP*GP*GP*TP*GP*CP*GP*CP*AP*GP*GP*T)-3')dna13——

Pockets

2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
11060.420.7820empty
2910.330.7411empty

Interfaces

3 interfaces between chains.

  • B–C · 607 Ų buried · 50 hydrogen bonds · nucleic-nucleic
  • A–B · 487 Ų buried · 6 hydrogen bonds · protein-nucleic
  • A–C · 394 Ų buried · 13 hydrogen bonds · protein-nucleic

Modifications

Observed in the structure: 1 modified (engineered).

Compared structures

  • 6LUI · Crystal structure of the SAMD1 WH domain and DNA complex · the same entry in another collection · chain A against A, TM-score 1.00
  • Q6SPF0 · AlphaFold monomer V2.0 prediction for atherin (Q6SPF0) · a predicted model of the same protein · chain A against A, TM-score 0.98

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