MolNFT v1 · #67616 · protein
Crystal structure of O-succinylbenzoic acid-CoA ligase from staphylococcus aureus subsp. aureus MU50
3IPL · 2-succinylbenzoate--CoA ligase: “Crystal structure of O-succinylbenzoic acid-CoA ligase from staphylococcus aureus subsp. aureus MU50”. X-ray diffraction, 9 pockets (best druggability 0.80). MolNFT v1 #67616 on GenesisL1: 3D…
- PDB
- 3IPL
- Type
- protein
- Length
- 1,247 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2-succinylbenzoate--CoA ligase
- EC
- 6.2.1.26
- UniProt
- P63526
- Pockets
- 9 · best druggability 0.80
Structure
x-ray diffraction · 3 distinct chains · 32% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 2-succinylbenzoate--CoA ligase (EC 6.2.1.26) | protein | 445 | 31% helix, 28% strand | P63526 |
| B | 2-succinylbenzoate--CoA ligase (EC 6.2.1.26) | protein | 445 | 31% helix, 28% strand | P63526 |
| C | 2-succinylbenzoate--CoA ligase (EC 6.2.1.26) | protein | 357 | 32% helix, 27% strand | P63526 |
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1026 | 0.80 | 0.82 | 116 | empty |
| 2 | 1060 | 0.76 | 0.78 | 114 | empty |
| 3 | 911 | 0.75 | 0.78 | 75 | empty |
| 4 | 493 | 0.70 | 0.80 | 72 | empty |
| 5 | 117 | 0.54 | 0.82 | 19 | empty |
Interfaces
2 interfaces between chains.
- A–B · 1298 Ų buried · 17 hydrogen bonds · protein-protein
- A–C · 1207 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 3IPL · CRYSTAL STRUCTURE OF o-succinylbenzoic acid-CoA ligase FROM Staphylococcus aureus subsp.… · the same entry in another collection · chain A against A, TM-score 1.00
- P63526 · AlphaFold monomer V2.0 prediction for 2-succinylbenzoate--CoA ligase (P63526) · a predicted model of the same protein · chain C 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 P63526
- Elsewhere: RCSB PDB 3IPL · PDBe 3IPL · UniProt P63526
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