MolNFT v1 · #88407 · protein
Crystal structure analysis and molecular model of a complex of citrate synthase with oxaloacetate and S-acetonyl-coenzyme a
4CTS: “Crystal structure analysis and molecular model of a complex of citrate synthase with oxaloacetate and…”. X-ray diffraction, 1 ligand (OAA), 8 pockets (best druggability 0.81). MolNFT v1 #88407 on GenesisL1: 3D structure, binding…
- PDB
- 4CTS
- Type
- protein
- Length
- 874 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Citrate synthase
- EC
- 4.1.3.7
- UniProt
- P00889
- Ligands
- OAA
- Pockets
- 8 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Citrate synthase (EC 4.1.3.7) | protein | 437 | 53% helix, 5% strand | P00889 |
Ligands and binding sites
- OAA · Oxaloacetate ion · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 947 | 0.81 | 0.83 | 91 | OAA |
| 2 | 868 | 0.80 | 0.82 | 81 | OAA |
| 3 | 55 | 0.69 | 0.97 | 19 | empty |
| 4 | 222 | 0.59 | 0.80 | 33 | empty |
| 5 | 197 | 0.56 | 0.80 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 4836 Ų buried · 78 hydrogen bonds · protein-protein
Compared structures
- 4CTS · Crystal structure analysis and molecular model of a complex of citrate synthase with… · the same entry in another collection · chain B against B, TM-score 1.00
- P00889 · AlphaFold monomer V2.0 prediction for citrate synthase, mitochondrial (P00889) · a predicted model of the same protein · chain A against A, TM-score 0.95
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 P00889
- Elsewhere: RCSB PDB 4CTS · PDBe 4CTS · UniProt P00889
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