MolNFT v1 · #181131 · protein
Structure of human ATP citrate lyase in complex with acetyl-CoA and oxaloacetate (EM MAP was generated in cryosparc with non-uniform refinement)
7LLA · ATP-citrate synthase: “Structure of human ATP citrate lyase in complex with acetyl-CoA and oxaloacetate (EM MAP was generated in…”. Electron microscopy, 2 ligands (OAA, ACO), 20 pockets (best druggability 0.76). MolNFT v1 #181131 on…
- PDB
- 7LLA
- 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
- OAA, ACO
- Pockets
- 20 · best druggability 0.76
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
- OAA · Oxaloacetate ion · ligand · 8 copies · chains A, B, C, D
- ACO · Acetyl coenzyme *A · ligand · 4 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 19 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 965 | 0.76 | 0.79 | 75 | OAA, ACO |
| 2 | 976 | 0.76 | 0.78 | 78 | ACO, OAA |
| 3 | 892 | 0.75 | 0.79 | 112 | empty |
| 4 | 950 | 0.75 | 0.78 | 74 | ACO, OAA |
| 5 | 922 | 0.75 | 0.78 | 125 | empty |
Interfaces
6 interfaces between chains.
- A–C · 4286 Ų buried · 41 hydrogen bonds · protein-protein
- B–D · 4239 Ų buried · 33 hydrogen bonds · protein-protein
- C–D · 2472 Ų buried · 38 hydrogen bonds · protein-protein
- A–B · 2462 Ų buried · 37 hydrogen bonds · protein-protein
- A–D · 2016 Ų buried · 28 hydrogen bonds · protein-protein
Compared structures
- 7LLA · Structure of human ATP citrate lyase in complex with acetyl-CoA and oxaloacetate (EM map… · 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 A 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 7LLA · PDBe 7LLA · UniProt P53396
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