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Structure of the styrene monooxygenase flavin reductase (smob) from pseudomonas putida S12

Analyse Structure of the styrene monooxygenase flavin reductase (smob) from pseudomonas… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4F07
Type: protein
Length: 1,838 residues
Chains: 12
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Styrene monooxygenase component 2
UniProt: O33495
Ligands: FAD, NO3, SO4
Pockets: 20 · best druggability 0.87

Structure

x-ray diffraction · 11 distinct chains · 14% helix, 48% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Styrene monooxygenase component 2	protein	152	15% helix, 49% strand	O33495
B	Styrene monooxygenase component 2	protein	154	16% helix, 48% strand	O33495
C	Styrene monooxygenase component 2	protein	152	13% helix, 47% strand	O33495
D	Styrene monooxygenase component 2	protein	153	13% helix, 48% strand	O33495
E	Styrene monooxygenase component 2	protein	149	15% helix, 49% strand	O33495
F, J	Styrene monooxygenase component 2	protein	155	14% helix, 48% strand	O33495
G	Styrene monooxygenase component 2	protein	153	14% helix, 48% strand	O33495
H	Styrene monooxygenase component 2	protein	154	14% helix, 48% strand	O33495
I	Styrene monooxygenase component 2	protein	155	12% helix, 48% strand	O33495
K	Styrene monooxygenase component 2	protein	155	12% helix, 47% strand	O33495
L	Styrene monooxygenase component 2	protein	151	15% helix, 49% strand	O33495

Ligands and binding sites

FAD · Flavin-adenine dinucleotide · ligand · 12 copies · chains A, B, C, G, H, D, E, F, I, J, K, L
NO3 · Nitrate ion · ion · 12 copies · chains A, B, C, H, D, E, G, I, J, K, L
SO4 · Sulfate ion · ion · 3 copies · chains D, E, J, K

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

Pockets

20 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	993	0.87	0.88	105	FAD, NO3
2	991	0.87	0.88	114	FAD, NO3
3	913	0.86	0.88	93	FAD, NO3, SO4
4	430	0.75	0.84	51	empty
5	506	0.66	0.77	52	FAD

Interfaces

22 interfaces between chains.

A–D · 2426 Å² buried · 19 hydrogen bonds · protein-protein
G–H · 2422 Å² buried · 17 hydrogen bonds · protein-protein
B–C · 2397 Å² buried · 17 hydrogen bonds · protein-protein
E–F · 2376 Å² buried · 22 hydrogen bonds · protein-protein
K–L · 2374 Å² buried · 15 hydrogen bonds · protein-protein

Compared structures

4F07 · Structure of the Styrene Monooxygenase Flavin Reductase (SMOB) from Pseudomonas putida S12 · the same entry in another collection · chain A against A, TM-score 1.00

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Every structure of UniProt O33495
Elsewhere: RCSB PDB 4F07 · PDBe 4F07 · UniProt O33495

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