MolNFT v1 · #50644 · DNA

Stereospecific conformations of N2-dg 1R-trans-anti- BENZO[C]PHENANTHRENE DNA adducts: 3'-intercalation of the 1R adduct and 5'-minor groove orientation of the 1S adduct in an iterated (CG)3 repeat

2ROU · DNA (5'- D(*DAP*DTP*DCP*DGP*DCP*DGP*DCP*DGP*DGP*DCP*DAP*DTP*…: “Stereospecific conformations of N2-dg 1R-trans-anti- BENZO[C]PHENANTHRENE DNA adducts: 3'-intercalation of…”. Solution nmr, 1 ligand (BPJ). MolNFT v1 #50644 on…

PDB: 2ROU
Type: DNA
Length: 26 nucleotides
Chains: 2
Method: solution nmr
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: DNA (5'- D(*DAP*DTP*DCP*DGP*DCP*DGP*DCP*DGP*DGP*DCP*DAP*DTP*DG)-3'); DNA (5'…
Ligands: BPJ

Structure

solution nmr · 2 distinct chains.

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	DNA (5'- D(DAPDTPDCPDGPDCPDGPDCPDGPDGPDCPDAPDTP*DG)-3')	dna	13	—	—
B	DNA (5'- D(DCPDAPDTPDGPDCPDCPDGPDCPDGPDCPDGPDAP*DT)-3')	dna	13	—	—

Ligands and binding sites

BPJ · (1R)-1,2,3,4-tetrahydro-benzo[c]phenanthrene-2,3,4-triol · ligand · chains A, B

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

Interfaces

1 interface between chains.

A–B · 640 Å² buried · 54 hydrogen bonds · nucleic-nucleic

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

2ROU · Stereospecific Conformations of N2-dG 1R-trans-anti-Benzo[c]phenanthrene DNA Adducts… · 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 2ROU · PDBe 2ROU

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