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Crystal structure of calcium-loaded S100B bound to SBI4434

Analyse Crystal structure of calcium-loaded S100B bound to SBI4434 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4PE0
Type: protein
Length: 181 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protein S100-B
UniProt: P02638
Ligands: NQS, CA

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
X	Protein S100-B	protein	89	64% helix, 2% strand	P02638
A	Protein S100-B	protein	92	60% helix, 2% strand	P02638

Ligands and binding sites

NQS · 2-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione · ligand · 2 copies · chains X, A
CA · Calcium ion · metal · 4 copies · chains X, A

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

Interfaces

1 interface between chains.

X–A · 1436 Å² buried · 15 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 covalent (covalent ligand).

Compared structures

4PE0 · Crystal Structure of Calcium-loaded S100B bound to SBi4434 · the same entry in another collection · chain X against X, TM-score 1.00
P02638 · AlphaFold monomer V2.0 prediction for protein S100-B (P02638) · a predicted model of the same protein · chain X 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 4PE0 · PDBe 4PE0 · UniProt P02638

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