MolNFT v1 · #118963 · protein

Crystal structure of mcherry after reaction with 2-mercaptoethanol

5FHV · Mcherry-bme: “Crystal structure of mcherry after reaction with 2-mercaptoethanol”. X-ray diffraction, 1 ligand (CH6), 2 pockets (best druggability 0.78). MolNFT v1 #118963 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 5FHV
Type: protein
Length: 220 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Mcherry-bme
Ligands: CH6
Pockets: 2 · best druggability 0.78

Structure

x-ray diffraction · 1 distinct chain · 8% helix, 57% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mcherry-bme	protein	220	8% helix, 57% strand	—

Ligands and binding sites

CH6 · {(4Z)-2-[(1S)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid · ligand · chains A
BME · Beta-mercaptoethanol · additive · 3 copies · chains A
PGE · Triethylene glycol · additive · chains A
P6G · Hexaethylene glycol · additive · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	89	0.78	0.99	28	CH6
2	56	0.26	0.73	14	empty

Modifications

Observed in the structure: 2 cofactor (chromophore).

Compared structures

5FHV · Crystal structure of mCherry after reaction with 2-mercaptoethanol · 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
Elsewhere: RCSB PDB 5FHV · PDBe 5FHV

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