MolNFT v1 · #71542 · protein
Crystal structure of lprg from mycobacterium tuberculosis bound to pim
3MHA · Lipoprotein lprg: “Crystal structure of lprg from mycobacterium tuberculosis bound to pim”. X-ray diffraction, 1 ligand (Z69), 3 pockets (best druggability 0.80). MolNFT v1 #71542 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3MHA
- Type
- protein
- Length
- 390 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lipoprotein lprg
- UniProt
- P0A5I8
- Ligands
- Z69
- Pockets
- 3 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 18% helix, 49% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Lipoprotein lprg | protein | 195 | 19% helix, 49% strand | P0A5I8 |
| B | Lipoprotein lprg | protein | 195 | 17% helix, 49% strand | P0A5I8 |
Ligands and binding sites
- Z69 · (1S,2R,3R,4S,5R,6S)-2-(alpha-L-allopyranosyloxy)-3,4,5-trihydroxy-6-({6-O-[(1R)-1-hydroxyhexadecyl]-beta-L-gulopyranosyl}oxy)cyclohexyl (2R)-2-{[(1S)-1-hydroxyhexadecyl]oxy}-3-{[(1S,10S)-1-hydroxy-10-methyloctadecyl]oxy}propyl hydrogen (R)-phosphate · ligand · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 536 | 0.80 | 0.85 | 50 | Z69 |
| 2 | 221 | 0.69 | 0.85 | 32 | empty |
| 3 | 550 | 0.65 | 0.77 | 65 | empty |
Interfaces
1 interface between chains.
- A–B · 433 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 3MHA · Crystal structure of LprG from Mycobacterium tuberculosis bound to PIM · 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 P0A5I8
- Elsewhere: RCSB PDB 3MHA · PDBe 3MHA · UniProt P0A5I8
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