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Crystal structure of I-aequorin

Analyse Crystal structure of I-aequorin in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 1UHI
Type: protein
Length: 378 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Aequorin 2
UniProt: P02592
Ligands: CZI
Pockets: 4 · best druggability 0.84

Structure

x-ray diffraction · 2 distinct chains · 63% helix, 5% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Aequorin 2	protein	191	62% helix, 5% strand	P02592
B	Aequorin 2	protein	187	64% helix, 5% strand	P02592

Ligands and binding sites

CZI · (2R)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(4-iodobenzyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one · ligand · 2 copies · chains A, B

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

Pockets

4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	214	0.84	0.97	34	CZI
2	208	0.84	0.96	33	CZI
3	57	0.52	0.88	21	empty
4	225	0.50	0.76	33	empty

Interfaces

1 interface between chains.

A–B · 534 Å² buried · 9 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

1UHI · Crystal structure of i-aequorin · the same entry in another collection · chain A against A, TM-score 1.00
P02592 · AlphaFold monomer V2.0 prediction for aequorin-2 (P02592) · a predicted model of the same protein · chain B against A, TM-score 0.97

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 P02592
Elsewhere: RCSB PDB 1UHI · PDBe 1UHI · UniProt P02592

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