MolNFT v1 · #66485 · protein

The product template domain from pksa with palmitate bound

3HRQ · Aflatoxin biosynthesis polyketide synthase: “The product template domain from pksa with palmitate bound”. X-ray diffraction, 1 ligand (PLM), 4 pockets (best druggability 0.80). MolNFT v1 #66485 on GenesisL1: 3D structure, binding…

PDB: 3HRQ
Type: protein
Length: 636 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Aflatoxin biosynthesis polyketide synthase
UniProt: Q12053
Ligands: PLM
Pockets: 4 · best druggability 0.80

Structure

x-ray diffraction · 2 distinct chains · 28% helix, 40% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Aflatoxin biosynthesis polyketide synthase	protein	317	29% helix, 40% strand	Q12053
B	Aflatoxin biosynthesis polyketide synthase	protein	319	27% helix, 40% strand	Q12053

Ligands and binding sites

PLM · Palmitic acid · ligand · 2 copies · chains A, B

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

Pockets

4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	361	0.80	0.89	46	PLM
2	350	0.80	0.89	45	PLM
3	265	0.57	0.78	41	empty
4	117	0.46	0.79	24	empty

Interfaces

1 interface between chains.

A–B · 1018 Å² buried · 26 hydrogen bonds · protein-protein

Compared structures

3HRQ · The Product Template Domain from PksA with palmitate bound · the same entry in another collection · chain A against A, TM-score 1.00
Q12053 · AlphaFold monomer V2.0 prediction for norsolorinic acid synthase (Q12053) · a predicted model of the same protein · chain A against A, TM-score 0.97

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 Q12053
Elsewhere: RCSB PDB 3HRQ · PDBe 3HRQ · UniProt Q12053

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