MolNFT v1 · #52540 · protein

Crystal structure of a bifunctional hotdog fold thioesterase in enediyne biosynthesis, CALE7

2W3X: “Crystal structure of a bifunctional hotdog fold thioesterase in enediyne biosynthesis, CALE7”. X-ray diffraction, 3 ligands (POP, JEF, PO4), 9 pockets (best druggability 0.81). MolNFT v1 #52540 on GenesisL1: 3D structure, binding…

PDB: 2W3X
Type: protein
Length: 850 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: CALE7
UniProt: Q8KNG2
Ligands: POP, JEF, PO4
Pockets: 9 · best druggability 0.81

Structure

x-ray diffraction · 6 distinct chains · 25% helix, 41% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	CALE7	protein	141	26% helix, 42% strand	Q8KNG2
B	CALE7	protein	144	24% helix, 41% strand	Q8KNG2
C	CALE7	protein	143	26% helix, 41% strand	Q8KNG2
D	CALE7	protein	137	26% helix, 42% strand	Q8KNG2
E	CALE7	protein	144	24% helix, 40% strand	Q8KNG2
F	CALE7	protein	141	24% helix, 41% strand	Q8KNG2

Ligands and binding sites

POP · Pyrophosphate 2- · ligand · 2 copies · chains C, E, D, F
JEF · O-(O-(2-aminopropyl)-O'-(2-methoxyethyl)polypropylene glycol 500) · ligand · chains A, B
PO4 · Phosphate ion · ion · 2 copies · chains A, B
GOL · Glycerol · additive · 2 copies · chains C, D

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

Pockets

9 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	825	0.81	0.84	85	POP
2	130	0.80	0.97	28	empty
3	136	0.80	0.97	31	empty
4	188	0.78	0.93	33	empty
5	155	0.76	0.93	31	empty

Interfaces

8 interfaces between chains.

C–D · 1305 Å² buried · 22 hydrogen bonds · protein-protein
A–B · 1231 Å² buried · 15 hydrogen bonds · protein-protein
E–F · 1178 Å² buried · 18 hydrogen bonds · protein-protein
C–E · 922 Å² buried · 12 hydrogen bonds · protein-protein
D–F · 901 Å² buried · 10 hydrogen bonds · protein-protein

Compared structures

2W3X · Crystal structure of a bifunctional hotdog fold thioesterase in enediyne biosynthesis… · 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 Q8KNG2
Elsewhere: RCSB PDB 2W3X · PDBe 2W3X · UniProt Q8KNG2

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