MolNFT v1 · #124354 · protein

Crystal structure of the aromatic prenyltransferase atapt from aspergillus terreus A8-4 in complex with geranyl S-thiolodiphosphate

5KCQ: “Crystal structure of the aromatic prenyltransferase atapt from aspergillus terreus A8-4 in complex with…”. X-ray diffraction, 1 ligand (GST), 10 pockets (best druggability 0.81). MolNFT v1 #124354 on GenesisL1: 3D structure, binding…

PDB: 5KCQ
Type: protein
Length: 795 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Aromatic prenyltransferase
Ligands: GST
Pockets: 10 · best druggability 0.81

Structure

x-ray diffraction · 2 distinct chains · 43% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Aromatic prenyltransferase	protein	398	43% helix, 20% strand	—
B	Aromatic prenyltransferase	protein	397	43% helix, 20% strand	—

Ligands and binding sites

GST · Geranyl S-thiolodiphosphate · ligand · 2 copies · chains A, B

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

Pockets

10 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	953	0.81	0.82	77	GST
2	962	0.81	0.82	77	GST
3	76	0.74	0.98	22	empty
4	72	0.74	0.98	19	empty
5	88	0.51	0.83	17	empty

Interfaces

1 interface between chains.

A–B · 1410 Å² buried · 25 hydrogen bonds · protein-protein

Compared structures

5KCQ · Crystal structure of the aromatic prenyltransferase AtaPT from Aspergillus terreus A8-4… · 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
Elsewhere: RCSB PDB 5KCQ · PDBe 5KCQ

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