MolNFT v1 · #103355 · protein

Crystal structure of calcium-loaded S100B bound to SC1982

4PE7 · Protein S100-B: “Crystal structure of calcium-loaded S100B bound to SC1982”. X-ray diffraction, 2 ligands (ODN, CA), 1 pocket (best druggability 0.37). MolNFT v1 #103355 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4PE7
Type: protein
Length: 92 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protein S100-B
UniProt: P02638
Ligands: ODN, CA
Pockets: 1 · best druggability 0.37

Structure

x-ray diffraction · 1 distinct chain · 64% helix, 2% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Protein S100-B	protein	92	64% helix, 2% strand	P02638

Ligands and binding sites

ODN · (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14r, 16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one · ligand · chains A
CA · Calcium ion · metal · 3 copies · chains A

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	81	0.37	0.75	14	empty

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

4PE7 · Crystal Structure of Calcium-loaded S100B bound to SC1982 · the same entry in another collection · chain A against A, TM-score 1.00
P02638 · AlphaFold monomer V2.0 prediction for protein S100-B (P02638) · a predicted model of the same protein · chain A against A, TM-score 0.95

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 P02638
Elsewhere: RCSB PDB 4PE7 · PDBe 4PE7 · UniProt P02638

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