MolNFT v1 · #27842 · protein
Crystal structure of caib mutant D169A in complex with carnitinyl-CoA
1XVV · Crotonobetainyl-COA:CARNITINE CoA-transferase: “Crystal structure of caib mutant D169A in complex with carnitinyl-CoA”. X-ray diffraction, 1 ligand (CCQ), 5 pockets (best druggability 0.65). MolNFT v1 #27842 on GenesisL1: 3D…
- PDB
- 1XVV
- Type
- protein
- Length
- 402 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Crotonobetainyl-COA:CARNITINE CoA-transferase
- EC
- 2.8.3.-
- UniProt
- P31572
- Ligands
- CCQ
- Pockets
- 5 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Crotonobetainyl-COA:CARNITINE CoA-transferase (EC 2.8.3.-) | protein | 402 | 38% helix, 17% strand | P31572 |
Ligands and binding sites
- CCQ · L-carnitinyl-coa inner salt · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 357 | 0.65 | 0.79 | 42 | CCQ |
| 2 | 138 | 0.56 | 0.82 | 31 | empty |
| 3 | 135 | 0.41 | 0.75 | 21 | empty |
| 4 | 79 | 0.40 | 0.78 | 16 | empty |
| 5 | 69 | 0.36 | 0.77 | 18 | empty |
Compared structures
- 1XVV · Crystal Structure of CaiB mutant D169A in complex with carnitinyl-CoA · the same entry in another collection · chain A against A, TM-score 1.00
- P31572 · AlphaFold monomer V2.0 prediction for L-carnitine CoA-transferase (P31572) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P31572
- Elsewhere: RCSB PDB 1XVV · PDBe 1XVV · UniProt P31572
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