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Crystal structure of the acyltransferase domain from the third module of the ansamitocin polyketide synthase

Analyse Crystal structure of the acyltransferase domain from the third module of the… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6J0U
Type: protein
Length: 1,678 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Type 1 modular polyketide synthase
Ligands: PO4
Pockets: 14 · best druggability 0.73

Structure

x-ray diffraction · 2 distinct chains · 46% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C	Type 1 modular polyketide synthase	protein	419	46% helix, 16% strand	—
B, D	Type 1 modular polyketide synthase	protein	420	46% helix, 16% strand	—

Ligands and binding sites

PO4 · Phosphate ion · ion · 6 copies · chains A, B, C, D

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

Pockets

14 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	63	0.73	0.98	21	empty
2	146	0.70	0.90	39	empty
3	153	0.69	0.88	38	empty
4	157	0.67	0.87	40	empty
5	139	0.67	0.88	38	empty

Interfaces

3 interfaces between chains.

A–B · 510 Å² buried · 9 hydrogen bonds · protein-protein
B–D · 501 Å² buried · 8 hydrogen bonds · protein-protein
A–C · 409 Å² buried · 6 hydrogen bonds · protein-protein

Compared structures

6J0U · Crystal Structure of the acyltransferase domain from the third module of the ansamitocin… · 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 6J0U · PDBe 6J0U

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