MolNFT v1 · #159827 · protein

N-demethylindolmycin synthase (PLUN2) in complex with N- demethylindolmycin

6P29: “N-demethylindolmycin synthase (PLUN2) in complex with N- demethylindolmycin”. X-ray diffraction, 1 ligand (NQ7), 2 pockets (best druggability 0.71). MolNFT v1 #159827 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6P29
Type: protein
Length: 263 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: N-demethylindolmycin synthase (PLUN2)
Ligands: NQ7
Pockets: 2 · best druggability 0.71

Structure

x-ray diffraction · 2 distinct chains · 11% helix, 49% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	N-demethylindolmycin synthase (PLUN2)	protein	134	10% helix, 49% strand	—
B	N-demethylindolmycin synthase (PLUN2)	protein	129	11% helix, 49% strand	—

Ligands and binding sites

NQ7 · (5S)-2-amino-5-[(1R)-1-(1H-indol-3-yl)ethyl]-1,3-oxazol-4(5H)-one · ligand · 2 copies · chains A, B
PGE · Triethylene glycol · additive · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	163	0.71	0.89	28	NQ7
2	148	0.70	0.89	32	NQ7

Interfaces

1 interface between chains.

A–B · 2447 Å² buried · 57 hydrogen bonds · protein-protein

Compared structures

6P29 · N-demethylindolmycin synthase (PluN2) in complex with N-demethylindolmycin · 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 6P29 · PDBe 6P29

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