MolNFT v1 · #66291 · protein
Crystal structure of probable thioesterase from bartonella henselae
3HM0: “Crystal structure of probable thioesterase from bartonella henselae”. X-ray diffraction, 10 pockets (best druggability 0.77). MolNFT v1 #66291 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3HM0
- Type
- protein
- Length
- 486 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable thioesterase
- UniProt
- Q6G5R2
- Pockets
- 10 · best druggability 0.77
Structure
x-ray diffraction · 4 distinct chains · 18% helix, 47% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Probable thioesterase | protein | 126 | 19% helix, 44% strand | Q6G5R2 |
| B | Probable thioesterase | protein | 122 | 17% helix, 48% strand | Q6G5R2 |
| C | Probable thioesterase | protein | 124 | 20% helix, 45% strand | Q6G5R2 |
| D | Probable thioesterase | protein | 114 | 16% helix, 49% strand | Q6G5R2 |
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 217 | 0.77 | 0.91 | 36 | empty |
| 2 | 82 | 0.76 | 0.98 | 29 | empty |
| 3 | 347 | 0.76 | 0.86 | 48 | empty |
| 4 | 498 | 0.75 | 0.83 | 53 | empty |
| 5 | 356 | 0.73 | 0.84 | 42 | empty |
Interfaces
6 interfaces between chains.
- A–B · 1012 Ų buried · 14 hydrogen bonds · protein-protein
- C–D · 1001 Ų buried · 15 hydrogen bonds · protein-protein
- B–C · 739 Ų buried · 19 hydrogen bonds · protein-protein
- A–D · 732 Ų buried · 21 hydrogen bonds · protein-protein
- B–D · 419 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 3HM0 · Crystal Structure of Probable Thioesterase from Bartonella henselae · 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 Q6G5R2
- Elsewhere: RCSB PDB 3HM0 · PDBe 3HM0 · UniProt Q6G5R2
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