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Crystal structure of the second ketosynthase from the bacillaene polyketide synthase bound to its natural intermediate

Analyse Crystal structure of the second ketosynthase from the bacillaene polyketide… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4NA2
Type: protein
Length: 1,175 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Polyketide synthase pksj
EC: 2.3.1.-
UniProt: P40806
Pockets: 10 · best druggability 0.73

Structure

x-ray diffraction · 2 distinct chains · 38% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Polyketide synthase pksj (EC 2.3.1.-)	protein	594	38% helix, 20% strand	P40806
B	Polyketide synthase pksj (EC 2.3.1.-)	protein	581	37% helix, 20% strand	P40806

Pockets

10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	549	0.73	0.81	53	empty
2	577	0.71	0.80	55	empty
3	225	0.64	0.83	35	empty
4	195	0.63	0.83	28	empty
5	163	0.44	0.75	29	empty

Interfaces

1 interface between chains.

A–B · 728 Å² buried · 16 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 modified (nonstandard).

Compared structures

4NA2 · Crystal Structure of the second ketosynthase from the bacillaene polyketide synthase… · 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 P40806
Elsewhere: RCSB PDB 4NA2 · PDBe 4NA2 · UniProt P40806

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