MolNFT v1 · #32212 · protein

Crystal structure of S133A anfaea-ferulic acid complex

2BJH · Feruloyl esterase a: “Crystal structure of S133A anfaea-ferulic acid complex”. X-ray diffraction, 3 ligands (FER, NAG, NDG), 5 pockets (best druggability 0.48). MolNFT v1 #32212 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 2BJH
Type: protein
Length: 780 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Feruloyl esterase a
EC: 3.1.1.73
UniProt: O42807
Ligands: FER, NAG, NDG
Pockets: 5 · best druggability 0.48

Structure

x-ray diffraction · 1 distinct chain · 32% helix, 27% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C	Feruloyl esterase a (EC 3.1.1.73)	protein	260	32% helix, 27% strand	O42807

Ligands and binding sites

FER · 3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid · ligand · 3 copies · chains A, B, C
NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A, B, C
NDG · 2-acetamido-2-deoxy-alpha-D-glucopyranose · sugar · 3 copies · chains A, B, C

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

Pockets

5 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	105	0.48	0.81	21	empty
2	107	0.46	0.80	23	empty
3	88	0.43	0.79	21	FER
4	87	0.42	0.78	20	FER
5	76	0.39	0.78	21	FER

Modifications

Observed in the structure: 9 disulfide (disulfide).

Compared structures

2BJH · Crystal Structure Of S133A AnFaeA-ferulic acid complex · the same entry in another collection · chain A against A, TM-score 1.00
O42807 · AlphaFold monomer V2.0 prediction for feruloyl esterase a (O42807) · a predicted model of the same protein · 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 O42807
Elsewhere: RCSB PDB 2BJH · PDBe 2BJH · UniProt O42807

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