MolNFT v1 · #168762 · protein

Solution structure of the iwp-051-bound H-nox from shewanella woodyi in the FE(II)CO ligation state

6WQE · Heme no binding domain protein: “Solution structure of the iwp-051-bound H-nox from shewanella woodyi in the FE(II)CO ligation state”. Solution nmr, 3 ligands (IWP, HEM, CMO), 3 pockets (best druggability 0.83). MolNFT v1 #168762 on…

PDB: 6WQE
Type: protein
Length: 190 residues
Chains: 1
Method: solution nmr
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Heme no binding domain protein
UniProt: B1KIH6
Ligands: IWP, HEM, CMO
Pockets: 3 · best druggability 0.83

Structure

solution nmr · 1 distinct chain · 48% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Heme no binding domain protein	protein	190	48% helix, 15% strand	B1KIH6

Ligands and binding sites

IWP · 5-fluoro-2-{1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl}pyrimidin-4-ol · ligand · chains A
HEM · Protoporphyrin IX containing Fe · ligand · chains A
CMO · Carbon monoxide · ion · chains A

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

Pockets

3 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	1043	0.83	0.83	77	HEM, CMO
2	125	0.54	0.82	24	empty
3	81	0.46	0.80	14	empty

Compared structures

6WQE · Solution Structure of the IWP-051-bound H-NOX from Shewanella woodyi in the Fe(II)CO… · the same entry in another collection · chain A against A, TM-score 1.00

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 B1KIH6
Elsewhere: RCSB PDB 6WQE · PDBe 6WQE · UniProt B1KIH6

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.