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The actinorhodin KETOSYNTHASE/CHAIN length factor

Analyse The actinorhodin KETOSYNTHASE/CHAIN length factor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 1TQY
Type: protein
Length: 3,292 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Actinorhodin polyketide putative beta-ketoacyl synthase 1; Actinorhodin polyketide…
EC: 2.3.1.-
UniProt: Q02059, Q02062
Ligands: ACE, MG, NA
Pockets: 20 · best druggability 0.78

Structure

x-ray diffraction · 2 distinct chains · 40% helix, 22% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C, E, G	Actinorhodin polyketide putative beta-ketoacyl synthase 1 (EC 2.3.1.-)	protein	421	40% helix, 22% strand	Q02059
B, D, F, H	Actinorhodin polyketide putative beta-ketoacyl synthase 2 (EC 2.3.1.-)	protein	402	40% helix, 22% strand	Q02062

Ligands and binding sites

ACE · Acetyl group · ligand · 4 copies · chains A, C, E, G
MG · Magnesium ion · metal · 4 copies · chains A, C, E, G
NA · Sodium ion · metal · 4 copies · chains B, D, F, H

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

Pockets

20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1101	0.78	0.80	146	empty
2	979	0.78	0.80	145	empty
3	68	0.75	0.98	19	empty
4	234	0.74	0.89	39	empty
5	67	0.74	0.98	19	empty

Interfaces

10 interfaces between chains.

A–B · 3290 Å² buried · 34 hydrogen bonds · protein-protein
G–H · 3289 Å² buried · 38 hydrogen bonds · protein-protein
E–F · 3285 Å² buried · 34 hydrogen bonds · protein-protein
C–D · 3283 Å² buried · 29 hydrogen bonds · protein-protein
A–C · 717 Å² buried · 12 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 covalent (covalent ligand).

Compared structures

1TQY · The Actinorhodin Ketosynthase/Chain Length Factor · the same entry in another collection · chain H against H, TM-score 1.00
Q02062 · AlphaFold monomer V2.0 prediction for actinorhodin polyketide putative beta-ketoacyl… · 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 Q02059
Every structure of UniProt Q02062
Elsewhere: RCSB PDB 1TQY · PDBe 1TQY · UniProt Q02059 · UniProt Q02062

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