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Crystal structure of calcium-loaded S100B bound to SBI4211

Analyse Crystal structure of calcium-loaded S100B bound to SBI4211 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4FQO
Type: protein
Length: 89 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protein S100-B
UniProt: P02638
Ligands: AZ3, CA
Pockets: 1 · best druggability 0.33

Structure

x-ray diffraction · 1 distinct chain · 62% helix, 2% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Protein S100-B	protein	89	62% helix, 2% strand	P02638

Ligands and binding sites

AZ3 · 4,4'-[heptane-1,7-diylbis(oxy)]dibenzenecarboximidamide · ligand · chains A
CA · Calcium ion · metal · 2 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	71	0.33	0.74	14	empty

Compared structures

4FQO · Crystal Structure of Calcium-Loaded S100B Bound to SBi4211 · 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 0.97

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 4FQO · PDBe 4FQO · UniProt P02638

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