MolNFT v1 · #153020 · protein

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

6J0U · Type 1 modular polyketide synthase: “Crystal structure of the acyltransferase domain from the third module of the ansamitocin polyketide synthase”. X-ray diffraction, 1 ligand (PO4), 14 pockets (best druggability 0.73). MolNFT v1…

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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