MolNFT v1 · #138662 · protein

Structure of fungal meroterpenoid isomerase TRT14

5WQF: “Structure of fungal meroterpenoid isomerase TRT14”. X-ray diffraction, 1 ligand (CA), 16 pockets (best druggability 0.78). MolNFT v1 #138662 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5WQF
Type: protein
Length: 833 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Isomerase TRT14
EC: 5.-.-.-
UniProt: Q0C8A2
Ligands: CA
Pockets: 16 · best druggability 0.78

Structure

x-ray diffraction · 4 distinct chains · 35% helix, 39% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, E	Isomerase TRT14 (EC 5.-.-.-)	protein	138	36% helix, 40% strand	Q0C8A2
B	Isomerase TRT14 (EC 5.-.-.-)	protein	139	35% helix, 37% strand	Q0C8A2
C, D	Isomerase TRT14 (EC 5.-.-.-)	protein	139	37% helix, 40% strand	Q0C8A2
F	Isomerase TRT14 (EC 5.-.-.-)	protein	140	34% helix, 39% strand	Q0C8A2

Ligands and binding sites

CA · Calcium ion · metal · 9 copies · chains A, B, C, D, E, F
POL · N-propanol · additive · 3 copies · chains A, C, B, D

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

Pockets

16 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	330	0.78	0.88	35	empty
2	347	0.77	0.87	33	empty
3	336	0.76	0.87	34	empty
4	314	0.76	0.87	32	empty
5	343	0.76	0.86	33	empty

Interfaces

7 interfaces between chains.

A–C · 1208 Å² buried · 27 hydrogen bonds · protein-protein
E–F · 1208 Å² buried · 26 hydrogen bonds · protein-protein
B–D · 1186 Å² buried · 28 hydrogen bonds · protein-protein
A–B · 556 Å² buried · 4 hydrogen bonds · protein-protein
D–F · 216 Å² buried · 2 hydrogen bonds · protein-protein

Compared structures

5WQF · Structure of fungal meroterpenoid isomerase Trt14 · the same entry in another collection · chain F against F, TM-score 1.00
Q0C8A2 · AlphaFold monomer V2.0 prediction for isomerase TRT14 (Q0C8A2) · a predicted model of the same protein · chain C against A, TM-score 0.99

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 Q0C8A2
Elsewhere: RCSB PDB 5WQF · PDBe 5WQF · UniProt Q0C8A2

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