MolNFT v1 · #42634 · protein

Solution structure of S100A13 with a drug amlexanox

2KOT · Protein S100-A13: “Solution structure of S100A13 with a drug amlexanox”. Solution nmr, 1 ligand (ANW), 2 pockets (best druggability 0.73). MolNFT v1 #42634 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2KOT
Type: protein
Length: 196 residues
Chains: 2
Method: solution nmr
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protein S100-A13
UniProt: Q99584
Ligands: ANW
Pockets: 2 · best druggability 0.73

Structure

solution nmr · 1 distinct chain · 48% helix, 2% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Protein S100-A13	protein	98	48% helix, 2% strand	Q99584

Ligands and binding sites

ANW · 2-amino-7-(1-methylethyl)-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid · ligand · 2 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	70	0.73	0.97	24	empty
2	58	0.32	0.76	11	ANW

Interfaces

1 interface between chains.

A–B · 2146 Å² buried · 15 hydrogen bonds · protein-protein

Compared structures

2KOT · Solution structure of S100A13 with a drug amlexanox · the same entry in another collection · chain A against A, TM-score 1.00
Q99584 · AlphaFold monomer V2.0 prediction for protein S100-A13 (Q99584) · a predicted model of the same protein · chain A against A, TM-score 0.71

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 Q99584
Elsewhere: RCSB PDB 2KOT · PDBe 2KOT · UniProt Q99584

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