MolNFT v1 · #113279 · protein

Crystal structure of drosophila ncs-1 bound to penothiazine FD44

5AAN · CG5907-pa, isoform a: “Crystal structure of drosophila ncs-1 bound to penothiazine FD44”. X-ray diffraction, 2 ligands (XOC, CA), 3 pockets (best druggability 0.54). MolNFT v1 #113279 on GenesisL1: 3D structure, binding sites and…

PDB: 5AAN
Type: protein
Length: 183 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: CG5907-pa, isoform a
UniProt: Q9VWX8
Ligands: XOC, CA
Pockets: 3 · best druggability 0.54

Structure

x-ray diffraction · 1 distinct chain · 60% helix, 4% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	CG5907-pa, isoform a	protein	183	60% helix, 4% strand	Q9VWX8

Ligands and binding sites

XOC · N-phenothiazin-10-yl-2-piperidin-1-yl-ethanamide · ligand · chains A
CA · Calcium ion · metal · 3 copies · chains A
PG0 · 2-(2-methoxyethoxy)ethanol · additive · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	244	0.54	0.76	25	XOC
2	57	0.40	0.81	12	empty
3	66	0.34	0.76	11	PG0

Compared structures

5AAN · Crystal structure of Drosophila NCS-1 bound to penothiazine FD44 · 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
Every structure of UniProt Q9VWX8
Elsewhere: RCSB PDB 5AAN · PDBe 5AAN · UniProt Q9VWX8

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