MolNFT v1 · #65001 · protein

X-ray structure of bovine SBI279,CA(2+)-S100B

3GK2 · Protein S100-B: “X-ray structure of bovine SBI279,CA(2+)-S100B”. X-ray diffraction, 2 ligands (27A, CA), 1 pocket (best druggability 0.39). MolNFT v1 #65001 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3GK2
Type: protein
Length: 88 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protein S100-B
UniProt: P02638
Ligands: 27A, CA
Pockets: 1 · best druggability 0.39

Structure

x-ray diffraction · 1 distinct chain · 65% helix, 2% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Protein S100-B	protein	88	65% helix, 2% strand	P02638

Ligands and binding sites

27A · (Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide · ligand · chains A
CA · Calcium ion · metal · 2 copies · chains A
CAC · Cacodylate ion · additive · 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	70	0.39	0.78	12	empty

Compared structures

3GK2 · X-ray structure of bovine SBi279,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 0.96

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 3GK2 · PDBe 3GK2 · UniProt P02638

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