MolNFT v1 · #60173 · protein

Crystal structure of putative thioesterase (YP_496845.1) from novosphingobium aromaticivorans dsm 12444 at 1.70 a resolution

3CJY: “Crystal structure of putative thioesterase (YP_496845.1) from novosphingobium aromaticivorans dsm 12444 at…”. X-ray diffraction, 1 ligand (CA), 2 pockets (best druggability 0.70). MolNFT v1 #60173 on GenesisL1: 3D structure, binding…

PDB: 3CJY
Type: protein
Length: 253 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Putative thioesterase
UniProt: Q2G812
Ligands: CA
Pockets: 2 · best druggability 0.70

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Putative thioesterase	protein	253	17% helix, 42% strand	Q2G812

Ligands and binding sites

CA · Calcium ion · metal · chains A
GOL · Glycerol · additive · 4 copies · chains A
PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A
PGE · Triethylene glycol · additive · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	310	0.70	0.83	33	empty
2	83	0.41	0.78	19	empty

Modifications

Observed in the structure: 4 modified (engineered).

Compared structures

3CJY · Crystal structure of putative thioesterase (YP_496845.1) from Novosphingobium… · 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 Q2G812
Elsewhere: RCSB PDB 3CJY · PDBe 3CJY · UniProt Q2G812

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