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Solution structure of S100A1 bound to calcium

Analyse Solution structure of S100A1 bound to calcium in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 1ZFS
Type: protein
Length: 186 residues
Chains: 2
Method: solution nmr
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: S-100 protein, alpha chain
UniProt: P35467
Ligands: CA
Pockets: 3 · best druggability 0.85

Structure

solution nmr · 1 distinct chain · 66% helix, 4% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	S-100 protein, alpha chain	protein	93	66% helix, 4% strand	P35467

Ligands and binding sites

CA · Calcium ion · metal · 4 copies · chains A, B

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

Pockets

3 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	277	0.85	0.95	34	empty
2	92	0.40	0.77	17	empty
3	62	0.39	0.79	16	empty

Interfaces

1 interface between chains.

A–B · 1358 Å² buried · 16 hydrogen bonds · protein-protein

Compared structures

1ZFS · Solution structure of S100A1 bound to calcium · the same entry in another collection · chain A against A, TM-score 1.00
P35467 · AlphaFold monomer V2.0 prediction for protein S100-A1 (P35467) · a predicted model of the same protein · chain A against A, TM-score 0.79

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 P35467
Elsewhere: RCSB PDB 1ZFS · PDBe 1ZFS · UniProt P35467

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