MolNFT v1 · #5896 · protein

Dehaloperoxidase and 4-iodophenol

1EWA: “Dehaloperoxidase and 4-iodophenol”. X-ray diffraction, 3 ligands (HEM, IOL, SO4), 3 pockets (best druggability 0.72). MolNFT v1 #5896 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1EWA
Type: protein
Length: 274 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Dehaloperoxidase
UniProt: Q9NAV8
Ligands: HEM, IOL, SO4
Pockets: 3 · best druggability 0.72

Structure

x-ray diffraction · 1 distinct chain · 77% helix, 1% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Dehaloperoxidase	protein	137	77% helix, 1% strand	Q9NAV8

Ligands and binding sites

HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
IOL · 4-iodophenol · ligand · 2 copies · chains A, B
SO4 · Sulfate ion · ion · 2 copies · chains A, B

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	318	0.72	0.84	29	HEM, IOL
2	296	0.71	0.84	28	HEM, IOL
3	159	0.45	0.75	28	empty

Interfaces

1 interface between chains.

A–B · 257 Å² buried · 8 hydrogen bonds · protein-protein

Compared structures

1EWA · Dehaloperoxidase and 4-iodophenol · the same entry in another collection · chain B against B, 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 Q9NAV8
Elsewhere: RCSB PDB 1EWA · PDBe 1EWA · UniProt Q9NAV8

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