MolNFT v1 · #22076 · protein

Alfalfa caffeoyl coenzyme a 3-O-methyltransferase

1SUI · Caffeoyl-CoA O-methyltransferase: “Alfalfa caffeoyl coenzyme a 3-O-methyltransferase”. X-ray diffraction, 3 ligands (SAH, FRE, CA), 11 pockets (best druggability 0.73). MolNFT v1 #22076 on GenesisL1: 3D structure, binding sites and…

PDB: 1SUI
Type: protein
Length: 908 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Caffeoyl-CoA O-methyltransferase
EC: 2.1.1.104
UniProt: Q40313
Ligands: SAH, FRE, CA
Pockets: 11 · best druggability 0.73

Structure

x-ray diffraction · 1 distinct chain · 49% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	Caffeoyl-CoA O-methyltransferase (EC 2.1.1.104)	protein	227	49% helix, 16% strand	Q40313

Ligands and binding sites

SAH · S-adenosyl-L-homocysteine · ligand · 4 copies · chains A, B, C, D
FRE · Feruloyl coenzyme A · ligand · chains A
CA · Calcium ion · metal · 4 copies · chains A, B, C, D

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

Pockets

11 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	50	0.73	0.99	16	empty
2	570	0.69	0.78	65	CA, SAH
3	362	0.66	0.80	44	CA, SAH
4	466	0.66	0.78	53	CA, SAH
5	364	0.62	0.78	49	CA, SAH

Interfaces

2 interfaces between chains.

A–C · 1859 Å² buried · 16 hydrogen bonds · protein-protein
A–B · 25 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

1SUI · Alfalfa caffeoyl coenzyme A 3-O-methyltransferase · the same entry in another collection · chain D against D, TM-score 1.00
Q40313 · AlphaFold monomer V2.0 prediction for caffeoyl-CoA O-methyltransferase (Q40313) · 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 Q40313
Elsewhere: RCSB PDB 1SUI · PDBe 1SUI · UniProt Q40313

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