MolNFT v1 · #96986 · protein

Crystal structure of ATDHNAT1, a 1,4-dihydroxy-2-naphthoyl-CoA thioesterase from arabidopsis thaliana

4K02: “Crystal structure of ATDHNAT1, a 1,4-dihydroxy-2-naphthoyl-CoA thioesterase from arabidopsis thaliana”. X-ray diffraction, 4 pockets (best druggability 0.54). MolNFT v1 #96986 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 4K02
Type: protein
Length: 254 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 1,4-dihydroxy-2-naphthoyl-CoA thioesterase
UniProt: Q9SX65
Pockets: 4 · best druggability 0.54

Structure

x-ray diffraction · 1 distinct chain · 21% helix, 49% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	1,4-dihydroxy-2-naphthoyl-CoA thioesterase	protein	127	21% helix, 49% strand	Q9SX65

Pockets

4 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	68	0.54	0.87	21	empty
2	82	0.50	0.84	20	empty
3	89	0.47	0.81	17	empty
4	71	0.43	0.81	17	empty

Interfaces

1 interface between chains.

A–B · 1265 Å² buried · 14 hydrogen bonds · protein-protein

Compared structures

4K02 · Crystal structure of AtDHNAT1, a 1,4-dihydroxy-2-naphthoyl-CoA thioesterase from… · the same entry in another collection · chain A against A, TM-score 1.00
Q9SX65 · AlphaFold monomer V2.0 prediction for 1,4-dihydroxy-2-naphthoyl-CoA thioesterase 1… · a predicted model of the same protein · chain A against A, TM-score 0.99

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 Q9SX65
Elsewhere: RCSB PDB 4K02 · PDBe 4K02 · UniProt Q9SX65

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