MolNFT v1 · #14205 · protein

Biosynthetic thiolase, Q64A mutant

1M1T · Acetyl-CoA acetyltransferase: “Biosynthetic thiolase, Q64A mutant”. X-ray diffraction, 1 ligand (SO4), 17 pockets (best druggability 0.78). MolNFT v1 #14205 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1M1T
Type: protein
Length: 1,568 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Acetyl-CoA acetyltransferase
EC: 2.3.1.9
UniProt: P07097
Ligands: SO4
Pockets: 17 · best druggability 0.78

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	Acetyl-CoA acetyltransferase (EC 2.3.1.9)	protein	392	39% helix, 23% strand	P07097

Ligands and binding sites

SO4 · Sulfate ion · ion · 4 copies · chains A, B
GOL · Glycerol · additive · 4 copies · chains A, B

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

Pockets

17 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	104	0.78	0.98	34	empty
2	102	0.78	0.98	37	empty
3	185	0.61	0.82	41	GOL
4	112	0.58	0.84	28	empty
5	112	0.54	0.82	24	GOL

Interfaces

6 interfaces between chains.

A–B · 2538 Å² buried · 73 hydrogen bonds · protein-protein
C–D · 2533 Å² buried · 66 hydrogen bonds · protein-protein
B–C · 677 Å² buried · 13 hydrogen bonds · protein-protein
A–D · 636 Å² buried · 13 hydrogen bonds · protein-protein
B–D · 295 Å² buried · 4 hydrogen bonds · protein-protein

Compared structures

1M1T · Biosynthetic thiolase, Q64A mutant · the same entry in another collection · chain A against A, TM-score 1.00
P07097 · AlphaFold monomer V2.0 prediction for acetyl-CoA acetyltransferase (P07097) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 P07097
Elsewhere: RCSB PDB 1M1T · PDBe 1M1T · UniProt P07097

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