MolNFT v1 · #55134 · protein

Hg inhibited sulfur oxygenase reductase

2YAW · Sulfur OXYGENASE/REDUCTASE: “Hg inhibited sulfur oxygenase reductase”. X-ray diffraction, 2 ligands (HG, FE), 19 pockets (best druggability 0.88). MolNFT v1 #55134 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2YAW
Type: protein
Length: 1,842 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Sulfur OXYGENASE/REDUCTASE
EC: 1.13.11.55
UniProt: P29082
Ligands: HG, FE
Pockets: 19 · best druggability 0.88

Structure

x-ray diffraction · 1 distinct chain · 36% helix, 31% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D, E, F	Sulfur OXYGENASE/REDUCTASE (EC 1.13.11.55)	protein	307	36% helix, 31% strand	P29082

Ligands and binding sites

HG · Mercury (II) ion · metal · 12 copies · chains A, B, C, D, E, F
FE · Fe (III) ion · metal · 6 copies · chains A, B, C, D, E, F
ACT · Acetate ion · additive · 6 copies · chains A, B, E, C, D, F

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

Pockets

19 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	934	0.88	0.89	83	empty
2	930	0.88	0.89	80	empty
3	908	0.87	0.89	78	empty
4	250	0.83	0.95	44	HG, ACT
5	779	0.82	0.85	103	HG, ACT

Interfaces

8 interfaces between chains.

C–E · 2424 Å² buried · 45 hydrogen bonds · protein-protein
A–B · 2422 Å² buried · 44 hydrogen bonds · protein-protein
D–F · 2416 Å² buried · 44 hydrogen bonds · protein-protein
D–E · 1284 Å² buried · 10 hydrogen bonds · protein-protein
B–E · 1273 Å² buried · 10 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 modified (oxidation).

Compared structures

2YAW · Hg inhibited sulfur oxygenase reductase · the same entry in another collection · chain C against C, TM-score 1.00
P29082 · AlphaFold monomer V2.0 prediction for sulfur OXYGENASE/REDUCTASE (P29082) · a predicted model of the same protein · 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 P29082
Elsewhere: RCSB PDB 2YAW · PDBe 2YAW · UniProt P29082

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