Research workbench

lovastatin esterase PcEST in complex with simvastatin

Analyse lovastatin esterase PcEST in complex with simvastatin in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6KJF
Type: protein
Length: 800 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v2 / PDB Bank
Contract: 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
Owner: 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
Resolution: 2.4
Source: Penicillium rubens Wisconsin 54-1255
Molecule: Pc15g00720 protein
UniProt: B6H6L7
Ligands: SIM
Pockets: 6 · best druggability 0.72

Structure

x-ray diffraction · resolution 2.4 · 1 distinct chain · 38% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
B, A	Pc15g00720 protein	protein	400	38% helix, 18% strand	B6H6L7

Ligands and binding sites

SIM · Simvastatin acid · ligand · 2 copies · chains B, A
144 · Tris-hydroxymethyl-methyl-ammonium · additive · 5 copies · chains B, A

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

Pockets

6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	469	0.72	0.82	54	SIM
2	444	0.71	0.81	49	SIM
3	208	0.53	0.77	37	empty
4	108	0.52	0.83	24	empty
5	94	0.50	0.82	21	empty

Interfaces

1 interface between chains.

B–A · 780 Å² buried · 5 hydrogen bonds · protein-protein

Compared structures

6KJF · Lovastatin esterase pcest in complex with simvastatin · the same entry in another collection · chain A against A, TM-score 1.00
B6H6L7 · AlphaFold monomer V2.0 prediction for lovastatin esterase (B6H6L7) · a predicted model of the same protein · chain B 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 B6H6L7
Elsewhere: RCSB PDB 6KJF · PDBe 6KJF · UniProt B6H6L7

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