MolNFT v1 · #50377 · protein

Crystal structure of CA2+-free S100A2 at 1.6 a resolution

2RGI · Protein S100-A2: “Crystal structure of CA2+-free S100A2 at 1.6 a resolution”. X-ray diffraction, 1 ligand (NA), 1 pocket (best druggability 0.44). MolNFT v1 #50377 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2RGI
Type: protein
Length: 185 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protein S100-A2
UniProt: P29034
Ligands: NA
Pockets: 1 · best druggability 0.44

Structure

x-ray diffraction · 2 distinct chains · 64% helix, 4% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Protein S100-A2	protein	93	65% helix, 4% strand	P29034
B	Protein S100-A2	protein	92	63% helix, 4% strand	P29034

Ligands and binding sites

NA · Sodium ion · metal · 3 copies · chains A, B
IPA · Isopropyl alcohol · additive · chains A, B

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	81	0.44	0.80	16	empty

Interfaces

1 interface between chains.

A–B · 1497 Å² buried · 4 hydrogen bonds · protein-protein

Compared structures

2RGI · Crystal structure of Ca2+-free S100A2 at 1.6 A resolution · the same entry in another collection · chain A against A, TM-score 1.00
P29034 · AlphaFold monomer V2.0 prediction for protein S100-A2 (P29034) · a predicted model of the same protein · chain B against A, TM-score 0.68

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 P29034
Elsewhere: RCSB PDB 2RGI · PDBe 2RGI · UniProt P29034

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