MolNFT v1 · #70468 · protein

X-ray structure of bovine SC0322,CA(2+)-S100B

3LLE · Protein S100-B: “X-ray structure of bovine SC0322,CA(2+)-S100B”. X-ray diffraction, 2 ligands (SGE, CA). MolNFT v1 #70468 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3LLE
Type: protein
Length: 180 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protein S100-B
UniProt: P02638
Ligands: SGE, CA

Structure

x-ray diffraction · 1 distinct chain · 63% helix, 2% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Protein S100-B	protein	90	63% helix, 2% strand	P02638

Ligands and binding sites

SGE · 13-methyl-13,14-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridine · ligand · 2 copies · chains A, B
CA · Calcium ion · metal · 4 copies · chains A, B

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

Interfaces

1 interface between chains.

A–B · 1606 Å² buried · 11 hydrogen bonds · protein-protein

Modifications

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

Compared structures

3LLE · X-ray structure of bovine SC0322,Ca(2+)-S100B · 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 0.91

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 3LLE · PDBe 3LLE · UniProt P02638

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