MolNFT v1 · #43828 · protein

Solution structure of S100A1 CA2+

2LP3 · Protein S100-A1: “Solution structure of S100A1 CA2+”. Solution nmr, 1 ligand (CA), 5 pockets (best druggability 0.75). MolNFT v1 #43828 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2LP3
Type: protein
Length: 186 residues
Chains: 2
Method: solution nmr
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protein S100-A1
UniProt: P23297
Ligands: CA
Pockets: 5 · best druggability 0.75

Structure

solution nmr · 1 distinct chain · 70% helix, 4% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Protein S100-A1	protein	93	70% helix, 4% strand	P23297

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

5 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	87	0.75	0.96	32	empty
2	93	0.41	0.77	19	empty
3	63	0.38	0.79	14	empty
4	108	0.37	0.74	19	empty
5	102	0.37	0.74	17	empty

Interfaces

1 interface between chains.

A–B · 1155 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

2LP3 · Solution structure of S100A1 Ca2+ · the same entry in another collection · chain A against A, TM-score 1.00
P23297 · AlphaFold monomer V2.0 prediction for protein S100-A1 (P23297) · a predicted model of the same protein · chain A against A, TM-score 0.81

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 P23297
Elsewhere: RCSB PDB 2LP3 · PDBe 2LP3 · UniProt P23297

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