MolNFT v1 · #116067 · protein

Crystal structure of an N-terminal ketoreductase from macrolactin assembly line

5D2E · Mlne: “Crystal structure of an N-terminal ketoreductase from macrolactin assembly line”. X-ray diffraction, 1 ligand (NAP), 4 pockets (best druggability 0.63). MolNFT v1 #116067 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 5D2E
Type: protein
Length: 485 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Mlne
UniProt: A7Z474
Ligands: NAP
Pockets: 4 · best druggability 0.63

Structure

x-ray diffraction · 1 distinct chain · 41% helix, 24% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mlne	protein	485	41% helix, 24% strand	A7Z474

Ligands and binding sites

NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
GOL · Glycerol · additive · chains A
PG4 · Tetraethylene glycol · additive · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	381	0.63	0.78	50	NAP
2	258	0.61	0.80	46	empty
3	319	0.60	0.78	33	empty
4	65	0.35	0.77	15	GOL

Compared structures

5D2E · crystal structure of an N-terminal ketoreductase from macrolactin assembly line · 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 A7Z474
Elsewhere: RCSB PDB 5D2E · PDBe 5D2E · UniProt A7Z474

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