MolNFT v1 · #9708 · protein

The C1 subunit of alpha-crustacyanin

1I4U: “The C1 subunit of alpha-crustacyanin”. X-ray diffraction, 1 ligand (SO4), 6 pockets (best druggability 0.84). MolNFT v1 #9708 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1I4U
Type: protein
Length: 361 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Crustacyanin
UniProt: P80029
Ligands: SO4
Pockets: 6 · best druggability 0.84

Structure

x-ray diffraction · 2 distinct chains · 19% helix, 43% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Crustacyanin	protein	181	19% helix, 43% strand	P80029
B	Crustacyanin	protein	180	19% helix, 43% strand	P80029

Ligands and binding sites

SO4 · Sulfate ion · ion · 2 copies · chains A, B
MPD · (4S)-2-methyl-2,4-pentanediol · additive · 4 copies · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	208	0.84	0.97	27	MPD
2	197	0.83	0.97	28	MPD
3	167	0.55	0.81	35	SO4
4	112	0.55	0.84	19	SO4
5	170	0.54	0.79	24	empty

Interfaces

1 interface between chains.

A–B · 1358 Å² buried · 17 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

1I4U · The C1 subunit of alpha-crustacyanin · the same entry in another collection · chain A against A, TM-score 1.00
P80029 · AlphaFold monomer V2.0 prediction for crustacyanin-C1 subunit (P80029) · a predicted model of the same protein · chain B 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 P80029
Elsewhere: RCSB PDB 1I4U · PDBe 1I4U · UniProt P80029

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