MolNFT v1 · #42082 · protein

CA2+-S100B, refined with rdcs

2K7O · Protein S100-B: “CA2+-S100B, refined with rdcs”. Solution nmr, 1 ligand (CA), 3 pockets (best druggability 0.77). MolNFT v1 #42082 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2K7O
Type: protein
Length: 182 residues
Chains: 2
Method: solution nmr
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protein S100-B
UniProt: P04631
Ligands: CA
Pockets: 3 · best druggability 0.77

Structure

solution nmr · 1 distinct chain · 57% helix, 2% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Protein S100-B	protein	91	57% helix, 2% strand	P04631

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	598	0.77	0.83	75	empty
2	91	0.40	0.76	20	empty
3	54	0.27	0.74	14	empty

Interfaces

1 interface between chains.

A–B · 1189 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

2K7O · Ca2+-S100B, refined with RDCs · 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 0.81

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 P04631
Elsewhere: RCSB PDB 2K7O · PDBe 2K7O · UniProt P04631

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