MolNFT v1 · #27925 · protein

NMR solution structure of rat zinc-calcium-S100B, 20 structures

1XYD · S-100 protein, beta chain: “NMR solution structure of rat zinc-calcium-S100B, 20 structures”. Solution nmr, 2 ligands (CA, ZN), 1 pocket (best druggability 0.33). MolNFT v1 #27925 on GenesisL1: 3D structure, binding sites and…

PDB: 1XYD
Type: protein
Length: 184 residues
Chains: 2
Method: solution nmr
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: S-100 protein, beta chain
UniProt: P04631
Ligands: CA, ZN
Pockets: 1 · best druggability 0.33

Structure

solution nmr · 1 distinct chain · 60% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	S-100 protein, beta chain	protein	92	60% helix, 0% strand	P04631

Ligands and binding sites

CA · Calcium ion · metal · 4 copies · chains A, B
ZN · Zinc ion · metal · 2 copies · chains A, B

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

Pockets

1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	55	0.33	0.76	14	empty

Interfaces

1 interface between chains.

A–B · 1684 Å² buried · 16 hydrogen bonds · protein-protein

Compared structures

1XYD · NMR Solution Structure of Rat Zinc-Calcium-S100B, 20 Structures · the same entry in another collection · chain A against A, TM-score 1.00
P04631 · AlphaFold monomer V2.0 prediction for protein S100-B (P04631) · a predicted model of the same protein · chain A against A, TM-score 0.84

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 P04631
Elsewhere: RCSB PDB 1XYD · PDBe 1XYD · UniProt P04631

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