MolNFT v1 · #109228 · protein
Crystal structure of an ABC transporter solute binding protein (IPR025997) from mycobacterium smegmatis (MSMEG_1704, target efi- 510967) with bound D-galactose
4WWH: “Crystal structure of an ABC transporter solute binding protein (IPR025997) from mycobacterium smegmatis…”. X-ray diffraction, 1 ligand (GAL), 3 pockets (best druggability 0.62). MolNFT v1 #109228 on GenesisL1: 3D structure, binding…
- PDB
- 4WWH
- Type
- protein
- Length
- 658 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ABC transporter
- EC
- 3.6.3.17
- UniProt
- A0QT42
- Ligands
- GAL
- Pockets
- 3 · best druggability 0.62
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | ABC transporter (EC 3.6.3.17) | protein | 329 | 43% helix, 16% strand | A0QT42 |
Ligands and binding sites
- GAL · beta-D-galactopyranose · sugar · 2 copies · chains A, B
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 351 | 0.62 | 0.78 | 45 | empty |
| 2 | 196 | 0.50 | 0.77 | 40 | empty |
| 3 | 61 | 0.30 | 0.76 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 779 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 10 modified (engineered).
Compared structures
- 4WWH · Crystal structure of an ABC transporter solute binding protein (IPR025997) from… · the same entry in another collection · chain A against A, TM-score 1.00
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 A0QT42
- Elsewhere: RCSB PDB 4WWH · PDBe 4WWH · UniProt A0QT42
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