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Crystal structure of human S100B in complex with S45

Analyse Crystal structure of human S100B in complex with S45 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3HCM
Type: protein
Length: 181 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protein S100-B
UniProt: P04271
Ligands: S45, CA

Structure

x-ray diffraction · 2 distinct chains · 62% helix, 3% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Protein S100-B	protein	90	61% helix, 2% strand	P04271
B	Protein S100-B	protein	91	63% helix, 4% strand	P04271

Ligands and binding sites

S45 · (3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine · ligand · 2 copies · chains A, B
CA · Calcium ion · metal · 4 copies · chains A, B
ACT · Acetate ion · additive · chains A

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

Interfaces

1 interface between chains.

A–B · 1457 Å² buried · 11 hydrogen bonds · protein-protein

Compared structures

3HCM · Crystal structure of human S100B in complex with S45 · the same entry in another collection · chain A against A, TM-score 1.00
P04271 · AlphaFold monomer V2.0 prediction for protein S100-B (P04271) · a predicted model of the same protein · chain A against A, TM-score 0.98

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 P04271
Elsewhere: RCSB PDB 3HCM · PDBe 3HCM · UniProt P04271

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