MolNFT v1 · #12181 · protein

Crystal structure of DES(1-52)GRANCALCIN with bound calcium

1K94: “Crystal structure of DES(1-52)GRANCALCIN with bound calcium”. X-ray diffraction, 1 ligand (CA), 2 pockets (best druggability 0.72). MolNFT v1 #12181 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1K94
Type: protein
Length: 330 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Grancalcin
UniProt: P28676
Ligands: CA
Pockets: 2 · best druggability 0.72

Structure

x-ray diffraction · 1 distinct chain · 63% helix, 7% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Grancalcin	protein	165	63% helix, 7% strand	P28676

Ligands and binding sites

CA · Calcium ion · metal · 3 copies · chains A, B

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

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	559	0.72	0.80	57	empty
2	311	0.65	0.81	38	empty

Interfaces

1 interface between chains.

A–B · 1885 Å² buried · 40 hydrogen bonds · protein-protein

Compared structures

1K94 · Crystal structure of des(1-52)grancalcin with bound calcium · the same entry in another collection · chain A against A, TM-score 1.00
P28676 · AlphaFold monomer V2.0 prediction for grancalcin (P28676) · 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 P28676
Elsewhere: RCSB PDB 1K94 · PDBe 1K94 · UniProt P28676

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