MolNFT v1 · #45088 · DNA

Human telomeric G-quadruplex DNA sequence (TTAGGGT)4 complexed with flavonoid quercetin

2MS6 · DNA_(5'-D(*TP*TP*AP*GP*GP*GP*T)-3'): “Human telomeric G-quadruplex DNA sequence (TTAGGGT)4 complexed with flavonoid quercetin”. Solution nmr, 1 ligand (QUE), 2 pockets (best druggability 0.42). MolNFT v1 #45088 on GenesisL1: 3D…

PDB: 2MS6
Type: DNA
Length: 28 nucleotides
Chains: 4
Method: solution nmr
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: DNA_(5'-D(*TP*TP*AP*GP*GP*GP*T)-3')
Ligands: QUE
Pockets: 2 · best druggability 0.42

Structure

solution nmr · 1 distinct chain.

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	DNA_(5'-D(TPTPAPGPGPGP*T)-3')	dna	7	—	—

Ligands and binding sites

QUE · 3,5,7,3',4'-pentahydroxyflavone · ligand · 2 copies · chains A, B, C, D

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	78	0.42	0.80	11	QUE
2	81	0.38	0.78	10	QUE

Interfaces

6 interfaces between chains.

B–C · 344 Å² buried · 15 hydrogen bonds · nucleic-nucleic
A–D · 341 Å² buried · 22 hydrogen bonds · nucleic-nucleic
A–B · 270 Å² buried · 17 hydrogen bonds · nucleic-nucleic
C–D · 261 Å² buried · 13 hydrogen bonds · nucleic-nucleic
A–C · 128 Å² buried · 0 hydrogen bonds · nucleic-nucleic

Compared structures

2MS6 · Human Telomeric G-quadruplex DNA sequence (TTAGGGT)4 complexed with Flavonoid Quercetin · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Elsewhere: RCSB PDB 2MS6 · PDBe 2MS6

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