MolNFT v1 · #109288 · protein
Structural analysis of two fungal esterases from rhizomucor miehei explaining their substrate specificity
4WY8: “Structural analysis of two fungal esterases from rhizomucor miehei explaining their substrate specificity”. X-ray diffraction, 19 pockets (best druggability 0.85). MolNFT v1 #109288 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4WY8
- Type
- protein
- Length
- 1,294 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Esterase
- EC
- 3.1.1.1
- Pockets
- 19 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 41% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Esterase (EC 3.1.1.1) | protein | 325 | 42% helix, 18% strand | — |
| B | Esterase (EC 3.1.1.1) | protein | 324 | 41% helix, 18% strand | — |
| C | Esterase (EC 3.1.1.1) | protein | 323 | 39% helix, 17% strand | — |
| D | Esterase (EC 3.1.1.1) | protein | 322 | 42% helix, 17% strand | — |
Pockets
19 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1159 | 0.85 | 0.86 | 111 | empty |
| 2 | 412 | 0.69 | 0.81 | 45 | empty |
| 3 | 436 | 0.68 | 0.80 | 47 | empty |
| 4 | 418 | 0.68 | 0.80 | 47 | empty |
| 5 | 245 | 0.61 | 0.80 | 40 | empty |
Interfaces
6 interfaces between chains.
- A–B · 1323 Ų buried · 19 hydrogen bonds · protein-protein
- C–D · 1305 Ų buried · 18 hydrogen bonds · protein-protein
- B–D · 631 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 585 Ų buried · 3 hydrogen bonds · protein-protein
- A–D · 429 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 4WY8 · Structural analysis of two fungal esterases from Rhizomucor miehei explaining their… · 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
- Elsewhere: RCSB PDB 4WY8 · PDBe 4WY8
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