MolNFT v1 · #60420 · protein

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

3CR5 · Protein S100-B: “X-ray structure of bovine pnt-ZN(2+),CA(2+)-S100B”. X-ray diffraction, 3 ligands (PNT, CA, ZN), 1 pocket (best druggability 0.34). MolNFT v1 #60420 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3CR5
Type: protein
Length: 91 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protein S100-B
UniProt: P02638
Ligands: PNT, CA, ZN
Pockets: 1 · best druggability 0.34

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
X	Protein S100-B	protein	91	63% helix, 2% strand	P02638

Ligands and binding sites

PNT · 1,5-bis(4-amidinophenoxy)pentane · ligand · 2 copies · chains X
CA · Calcium ion · metal · 2 copies · chains X
ZN · Zinc ion · metal · chains X

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	67	0.34	0.75	13	empty

Compared structures

3CR5 · X-ray structure of bovine Pnt-Zn(2+),Ca(2+)-S100B · 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 3CR5 · PDBe 3CR5 · UniProt P02638

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