MolNFT v1 · #93813 · protein

Crystal structure of arsab in complex with phenol.

4HDS: “Crystal structure of arsab in complex with phenol.”. X-ray diffraction, 1 ligand (IPH), 4 pockets (best druggability 0.66). MolNFT v1 #93813 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4HDS
Type: protein
Length: 659 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Arsa; Arsb
EC: 2.4.2.21
UniProt: F6MZ55, F6MZ56
Ligands: IPH
Pockets: 4 · best druggability 0.66

Structure

x-ray diffraction · 2 distinct chains · 53% helix, 10% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Arsa (EC 2.4.2.21)	protein	333	53% helix, 10% strand	F6MZ55
B	Arsb (EC 2.4.2.21)	protein	326	53% helix, 11% strand	F6MZ56

Ligands and binding sites

IPH · Phenol · ligand · chains A, B
EDO · 1,2-ethanediol · additive · 2 copies · chains B, A

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

Pockets

4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	342	0.66	0.81	57	empty
2	395	0.65	0.79	51	IPH
3	175	0.53	0.79	20	empty
4	80	0.39	0.77	12	empty

Interfaces

1 interface between chains.

A–B · 1794 Å² buried · 19 hydrogen bonds · protein-protein

Compared structures

4HDS · Crystal Structure of ArsAB in Complex with Phenol. · 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 F6MZ55
Every structure of UniProt F6MZ56
Elsewhere: RCSB PDB 4HDS · PDBe 4HDS · UniProt F6MZ55 · UniProt F6MZ56

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