MolNFT v1 · #79119 · protein

Crystal structure of tomato methylketone synthase I H243A variant complexed with beta-ketoheptanoate

3STX · Methylketone synthase 1: “Crystal structure of tomato methylketone synthase I H243A variant complexed with beta-ketoheptanoate”. X-ray diffraction, 1 ligand (BKA), 3 pockets (best druggability 0.77). MolNFT v1 #79119 on GenesisL1…

PDB: 3STX
Type: protein
Length: 515 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Methylketone synthase 1
UniProt: E0YCS2
Ligands: BKA
Pockets: 3 · best druggability 0.77

Structure

x-ray diffraction · 2 distinct chains · 43% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Methylketone synthase 1	protein	258	44% helix, 16% strand	E0YCS2
B	Methylketone synthase 1	protein	257	42% helix, 17% strand	E0YCS2

Ligands and binding sites

BKA · 3-oxoheptanoic acid · ligand · 2 copies · chains A, B

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

Pockets

3 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	407	0.77	0.86	43	BKA
2	425	0.76	0.85	57	BKA
3	112	0.38	0.74	28	empty

Interfaces

1 interface between chains.

A–B · 895 Å² buried · 3 hydrogen bonds · protein-protein

Compared structures

3STX · Crystal Structure of tomato Methylketone Synthase I H243A variant complexed with… · 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 E0YCS2
Elsewhere: RCSB PDB 3STX · PDBe 3STX · UniProt E0YCS2

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