MolNFT v1 · #160572 · protein

Structure of acly in complex with CoA

6POE · ATP-citrate synthase: “Structure of acly in complex with CoA”. Electron microscopy, 1 ligand (COA), 20 pockets (best druggability 0.77). MolNFT v1 #160572 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6POE
Type: protein
Length: 4,084 residues
Chains: 4
Method: electron microscopy
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: ATP-citrate synthase
EC: 2.3.3.8
UniProt: P53396
Ligands: COA
Pockets: 20 · best druggability 0.77

Structure

electron microscopy · 1 distinct chain · 38% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	ATP-citrate synthase (EC 2.3.3.8)	protein	1021	38% helix, 17% strand	P53396

Ligands and binding sites

COA · Coenzyme A · ligand · 4 copies · chains B, D, A, C

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

Pockets

20 pockets found on a 1 Å grid, 18 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	921	0.77	0.80	96	COA
2	923	0.76	0.79	101	empty
3	764	0.75	0.80	66	COA
4	1037	0.75	0.77	96	COA
5	907	0.74	0.78	67	COA

Interfaces

6 interfaces between chains.

A–C · 4440 Å² buried · 34 hydrogen bonds · protein-protein
B–D · 4130 Å² buried · 31 hydrogen bonds · protein-protein
C–D · 2652 Å² buried · 30 hydrogen bonds · protein-protein
A–B · 2573 Å² buried · 32 hydrogen bonds · protein-protein
A–D · 2051 Å² buried · 22 hydrogen bonds · protein-protein

Compared structures

6POE · Structure of ACLY in complex with CoA · the same entry in another collection · chain D against D, TM-score 1.00
P53396 · AlphaFold monomer V2.0 prediction for ATP-citrate synthase (P53396) · a predicted model of the same protein · chain D against A, TM-score 0.94

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 P53396
Elsewhere: RCSB PDB 6POE · PDBe 6POE · UniProt P53396

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