MolNFT v1 · #93807 · protein

Crystal structure of arsab in complex with P-cresol

4HDM: “Crystal structure of arsab in complex with P-cresol”. X-ray diffraction, 1 ligand (PCR), 4 pockets (best druggability 0.71). MolNFT v1 #93807 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4HDM
Type: protein
Length: 657 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: PCR
Pockets: 4 · best druggability 0.71

Structure

x-ray diffraction · 2 distinct chains · 53% helix, 12% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Arsa (EC 2.4.2.21)	protein	331	54% helix, 11% strand	F6MZ55
B	Arsb (EC 2.4.2.21)	protein	326	52% helix, 12% strand	F6MZ56

Ligands and binding sites

PCR · P-cresol · ligand · chains A, B
EDO · 1,2-ethanediol · additive · chains A, B

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	415	0.71	0.82	63	empty
2	408	0.66	0.79	45	PCR
3	152	0.51	0.79	18	empty
4	88	0.42	0.77	12	empty

Interfaces

1 interface between chains.

A–B · 1837 Å² buried · 17 hydrogen bonds · protein-protein

Compared structures

4HDM · Crystal Structure of ArsAB in Complex with p-cresol · 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 4HDM · PDBe 4HDM · UniProt F6MZ55 · UniProt F6MZ56

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