MolNFT v1 · #85714 · protein

Patg macrocyclase in complex with peptide

4AKT · Thiazoline OXIDASE/SUBTILISIN-like protease: “Patg macrocyclase in complex with peptide”. X-ray diffraction, 6 pockets (best druggability 0.64). MolNFT v1 #85714 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4AKT
Type: protein
Length: 662 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Thiazoline OXIDASE/SUBTILISIN-like protease; Substrate analogue
UniProt: Q52QJ1
Pockets: 6 · best druggability 0.64

Structure

x-ray diffraction · 3 distinct chains · 38% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Thiazoline OXIDASE/SUBTILISIN-like protease	protein	330	38% helix, 17% strand	Q52QJ1
B	Thiazoline OXIDASE/SUBTILISIN-like protease	protein	323	39% helix, 16% strand	Q52QJ1
C	Substrate analogue	protein	9	0% helix, 0% strand	—

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	339	0.64	0.79	49	empty
2	320	0.55	0.75	35	empty
3	144	0.44	0.76	16	empty
4	121	0.41	0.75	18	empty
5	89	0.39	0.77	23	empty

Interfaces

2 interfaces between chains.

A–C · 584 Å² buried · 5 hydrogen bonds · protein-protein
A–B · 562 Å² buried · 3 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

4AKT · PatG macrocyclase in complex with peptide · 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 Q52QJ1
Elsewhere: RCSB PDB 4AKT · PDBe 4AKT · UniProt Q52QJ1

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