MolNFT v1 · #135741 · protein

Crystal structure of a merb-triethyltin complex

5U82 · Alkylmercury lyase: “Crystal structure of a merb-triethyltin complex”. X-ray diffraction, 2 ligands (ZN0, BR), 5 pockets (best druggability 0.81). MolNFT v1 #135741 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5U82
Type: protein
Length: 416 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Alkylmercury lyase
EC: 4.99.1.2
UniProt: P77072
Ligands: ZN0, BR
Pockets: 5 · best druggability 0.81

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 22% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Alkylmercury lyase (EC 4.99.1.2)	protein	208	40% helix, 22% strand	P77072

Ligands and binding sites

ZN0 · Triethyltin chloride · ligand · 2 copies · chains A, B
BR · Bromide ion · ion · 2 copies · chains A
ACT · Acetate ion · additive · 2 copies · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1157	0.81	0.82	98	ACT
2	104	0.77	0.96	21	ZN0
3	184	0.77	0.92	36	ZN0, BR
4	121	0.65	0.88	27	empty
5	101	0.39	0.76	15	empty

Interfaces

1 interface between chains.

A–B · 921 Å² buried · 9 hydrogen bonds · protein-protein

Compared structures

5U82 · Crystal structure of a MerB-triethyltin complex · the same entry in another collection · chain A against A, TM-score 1.00
P77072 · AlphaFold monomer V2.0 prediction for alkylmercury lyase (P77072) · a predicted model of the same protein · chain A against A, TM-score 0.98

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 P77072
Elsewhere: RCSB PDB 5U82 · PDBe 5U82 · UniProt P77072

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