MolNFT v1 · #52827 · protein

S100A12 complex with zinc in the absence of calcium

2WCB · Protein S100-A12: “S100A12 complex with zinc in the absence of calcium”. X-ray diffraction, 2 ligands (ZN, NA), 1 pocket (best druggability 0.46). MolNFT v1 #52827 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2WCB
Type: protein
Length: 183 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protein S100-A12
UniProt: P80511
Ligands: ZN, NA
Pockets: 1 · best druggability 0.46

Structure

x-ray diffraction · 2 distinct chains · 66% helix, 4% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Protein S100-A12	protein	92	66% helix, 7% strand	P80511
B	Protein S100-A12	protein	91	65% helix, 2% strand	P80511

Ligands and binding sites

ZN · Zinc ion · metal · 2 copies · chains A, B
NA · Sodium ion · metal · 2 copies · 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	115	0.46	0.79	24	empty

Interfaces

1 interface between chains.

A–B · 1542 Å² buried · 21 hydrogen bonds · protein-protein

Compared structures

2WCB · S100A12 complex with zinc in the absence of calcium · the same entry in another collection · chain A against A, TM-score 1.00
P80511 · AlphaFold monomer V2.0 prediction for protein S100-A12 (P80511) · a predicted model of the same protein · chain B against A, TM-score 0.76

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 P80511
Elsewhere: RCSB PDB 2WCB · PDBe 2WCB · UniProt P80511

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