MolNFT v1 · #28988 · protein

Solution structure of calcium-S100A13

1YUU · S100 calcium-binding protein A13: “Solution structure of calcium-S100A13”. Solution nmr, 1 ligand (CA), 3 pockets (best druggability 0.59). MolNFT v1 #28988 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1YUU
Type: protein
Length: 196 residues
Chains: 2
Method: solution nmr
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: S100 calcium-binding protein A13
UniProt: Q99584
Ligands: CA
Pockets: 3 · best druggability 0.59

Structure

solution nmr · 1 distinct chain · 51% helix, 4% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	S100 calcium-binding protein A13	protein	98	51% helix, 4% strand	Q99584

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	231	0.59	0.80	32	empty
2	106	0.38	0.74	14	empty
3	75	0.31	0.73	16	empty

Interfaces

1 interface between chains.

A–B · 1607 Å² buried · 21 hydrogen bonds · protein-protein

Compared structures

1YUU · Solution structure of Calcium-S100A13 · the same entry in another collection · chain A against A, TM-score 1.00
Q99584 · AlphaFold monomer V2.0 prediction for protein S100-A13 (Q99584) · 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 Q99584
Elsewhere: RCSB PDB 1YUU · PDBe 1YUU · UniProt Q99584

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