MolNFT v1 · #161791 · protein

Halothiobacillus neapolitanus sulfur oxygenase reductase

6QPA · Sulfur OXYGENASE/REDUCTASE: “Halothiobacillus neapolitanus sulfur oxygenase reductase”. X-ray diffraction, 2 ligands (FE, SO4), 20 pockets (best druggability 0.89). MolNFT v1 #161791 on GenesisL1: 3D structure, binding sites and…

PDB: 6QPA
Type: protein
Length: 7,439 residues
Chains: 24
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Sulfur OXYGENASE/REDUCTASE
EC: 1.13.11.55
UniProt: D0L035
Ligands: FE, SO4
Pockets: 20 · best druggability 0.89

Structure

x-ray diffraction · 2 distinct chains · 35% helix, 33% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D, E, F, G, H, I, J, K, L, M, N, P, Q, R, T, U, V, W, Y, Z	Sulfur OXYGENASE/REDUCTASE (EC 1.13.11.55)	protein	310	35% helix, 33% strand	D0L035
O	Sulfur OXYGENASE/REDUCTASE (EC 1.13.11.55)	protein	309	36% helix, 33% strand	D0L035

Ligands and binding sites

FE · Fe (III) ion · metal · 24 copies · chains A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P, Q, R, T, U, V, W, Y, Z
SO4 · Sulfate ion · ion · 48 copies · chains A, M, Z, B, E, C, T, Y, D, U, P, F, W, R, G, H, K, I, N, J, L, Q, O, V

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

Pockets

20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	887	0.89	0.92	102	empty
2	814	0.88	0.91	88	empty
3	695	0.87	0.91	69	empty
4	684	0.87	0.90	69	empty
5	720	0.87	0.90	79	empty

Interfaces

72 interfaces between chains.

G–N · 2268 Å² buried · 42 hydrogen bonds · protein-protein
O–Q · 2262 Å² buried · 43 hydrogen bonds · protein-protein
C–E · 2259 Å² buried · 41 hydrogen bonds · protein-protein
H–Z · 2256 Å² buried · 42 hydrogen bonds · protein-protein
A–T · 2254 Å² buried · 41 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 48 modified (oxidation).

Compared structures

6QPA · Halothiobacillus neapolitanus sulfur oxygenase reductase · the same entry in another collection · chain H against H, 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 D0L035
Elsewhere: RCSB PDB 6QPA · PDBe 6QPA · UniProt D0L035

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