MolNFT v1 · #41913 · protein

Solution structure of CA2+-S100A1-RYRP12

2K2F · Ryanodine receptor 1 peptide: “Solution structure of CA2+-S100A1-RYRP12”. Solution nmr, 1 ligand (CA), 3 pockets (best druggability 0.80). MolNFT v1 #41913 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2K2F
Type: protein
Length: 210 residues
Chains: 4
Method: solution nmr
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Ryanodine receptor 1 peptide; Protein S100-A1
UniProt: P35467
Ligands: CA
Pockets: 3 · best druggability 0.80

Structure

solution nmr · 2 distinct chains · 66% helix, 6% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
C, D	Ryanodine receptor 1 peptide	protein	12	83% helix, 0% strand	—
A, B	Protein S100-A1	protein	93	63% helix, 6% 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, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	826	0.80	0.82	76	empty
2	142	0.63	0.85	26	empty
3	133	0.62	0.86	28	empty

Interfaces

4 interfaces between chains.

A–B · 1184 Å² buried · 12 hydrogen bonds · protein-protein
C–A · 379 Å² buried · 1 hydrogen bond · protein-protein
D–B · 366 Å² buried · 1 hydrogen bond · protein-protein
C–D · 13 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

2K2F · Solution structure of Ca2+-S100A1-RyRP12 · the same entry in another collection · chain C against C, 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 0.76

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 2K2F · PDBe 2K2F · UniProt P35467

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