MolNFT v1 · #63527 · protein
Crystal structure of bacillus cereus D-alanyl carrier protein ligase dlta in complex with ATP: implications for adenylation mechanism
3FCE · D-alanine--POLY(PHOSPHORIBITOL) ligase subunit 1: “Crystal structure of bacillus cereus D-alanyl carrier protein ligase dlta in complex with ATP: implications…”. X-ray diffraction, 2 ligands (ATP, CA), 3 pockets (best druggability…
- PDB
- 3FCE
- Type
- protein
- Length
- 500 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- D-alanine--POLY(PHOSPHORIBITOL) ligase subunit 1
- EC
- 6.1.1.13
- UniProt
- Q81G39
- Ligands
- ATP, CA
- Pockets
- 3 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | D-alanine--POLY(PHOSPHORIBITOL) ligase subunit 1 (EC 6.1.1.13) | protein | 500 | 35% helix, 28% strand | Q81G39 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 818 | 0.77 | 0.81 | 86 | CA, ATP |
| 2 | 164 | 0.55 | 0.80 | 35 | empty |
| 3 | 92 | 0.44 | 0.79 | 18 | empty |
Compared structures
- 3FCE · Crystal Structure of Bacillus cereus D-alanyl Carrier Protein Ligase DltA in Complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q81G39 · AlphaFold monomer V2.0 prediction for D-alanine--D-alanyl carrier protein ligase (Q81G39) · a predicted model of the same protein · chain A against A, TM-score 0.82
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 Q81G39
- Elsewhere: RCSB PDB 3FCE · PDBe 3FCE · UniProt Q81G39
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