MolNFT v1 · #34575 · protein

Crystal structure of 3-hydroxybenzoate hydroxylase from comamonas testosteroni, under pressure of xenon gas (12 atm)

2DKI: “Crystal structure of 3-hydroxybenzoate hydroxylase from comamonas testosteroni, under pressure of xenon gas…”. X-ray diffraction, 3 ligands (FAD, SO4, XE), 5 pockets (best druggability 0.81). MolNFT v1 #34575 on GenesisL1: 3D…

PDB: 2DKI
Type: protein
Length: 615 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 3-hydroxybenzoate hydroxylase
EC: 1.14.13.23
UniProt: Q05KQ5
Ligands: FAD, SO4, XE
Pockets: 5 · best druggability 0.81

Structure

x-ray diffraction · 1 distinct chain · 27% helix, 25% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3-hydroxybenzoate hydroxylase (EC 1.14.13.23)	protein	615	27% helix, 25% strand	Q05KQ5

Ligands and binding sites

FAD · Flavin-adenine dinucleotide · ligand · chains A
SO4 · Sulfate ion · ion · 3 copies · chains A
XE · Xenon · ion · 3 copies · chains A

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

Pockets

5 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	1173	0.81	0.82	103	FAD, XE
2	964	0.76	0.79	67	SO4
3	104	0.61	0.88	22	empty
4	102	0.37	0.75	14	empty
5	99	0.36	0.75	24	empty

Compared structures

2DKI · Crystal structure of 3-hydroxybenzoate hydroxylase from Comamonas testosteroni, under… · 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 Q05KQ5
Elsewhere: RCSB PDB 2DKI · PDBe 2DKI · UniProt Q05KQ5

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