MolNFT v1 · #100857 · protein

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

4NA2 · Polyketide synthase pksj: “Crystal structure of the second ketosynthase from the bacillaene polyketide synthase bound to its natural…”. X-ray diffraction, 10 pockets (best druggability 0.73). MolNFT v1 #100857 on GenesisL1: 3D…

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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