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Structure of the native M. smegmatis aryl esterase

Analyse Structure of the native M. smegmatis aryl esterase in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2Q0Q
Type: protein
Length: 1,720 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Aryl esterase
EC: 3.1.1.2
UniProt: A0R5U7
Ligands: SO4
Pockets: 14 · best druggability 0.56

Structure

x-ray diffraction · 1 distinct chain · 42% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D, E, F, G, H	Aryl esterase (EC 3.1.1.2)	protein	215	42% helix, 17% strand	A0R5U7

Ligands and binding sites

SO4 · Sulfate ion · ion · 8 copies · chains A, B, C, D, E, F, G, H
GOL · Glycerol · additive · 8 copies · chains A, B, C, D, E, F, G, H

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

Pockets

14 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	291	0.56	0.77	34	GOL
2	265	0.55	0.77	32	GOL
3	142	0.51	0.79	26	SO4
4	158	0.50	0.78	25	SO4
5	127	0.49	0.79	24	SO4

Interfaces

3 interfaces between chains.

G–H · 1381 Å² buried · 22 hydrogen bonds · protein-protein
A–B · 1360 Å² buried · 20 hydrogen bonds · protein-protein
C–G · 361 Å² buried · 2 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 32 modified (engineered).

Compared structures

2Q0Q · Structure of the Native M. Smegmatis Aryl Esterase · 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 A0R5U7
Elsewhere: RCSB PDB 2Q0Q · PDBe 2Q0Q · UniProt A0R5U7

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