MolNFT v1 · #104216 · protein
Crystal structure of schistosoma mansoni arginase in complex with inhibitor nor-noha
4Q3U: “Crystal structure of schistosoma mansoni arginase in complex with inhibitor nor-noha”. X-ray diffraction, 2 ligands (NNH, MN), 10 pockets (best druggability 0.71). MolNFT v1 #104216 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4Q3U
- Type
- protein
- Length
- 1,323 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Arginase
- EC
- 3.5.3.1
- UniProt
- Q6WVP6
- Ligands
- NNH, MN
- Pockets
- 10 · best druggability 0.71
Structure
x-ray diffraction · 4 distinct chains · 41% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Arginase (EC 3.5.3.1) | protein | 336 | 41% helix, 16% strand | Q6WVP6 |
| B | Arginase (EC 3.5.3.1) | protein | 335 | 41% helix, 16% strand | Q6WVP6 |
| C | Arginase (EC 3.5.3.1) | protein | 334 | 42% helix, 16% strand | Q6WVP6 |
| D | Arginase (EC 3.5.3.1) | protein | 318 | 41% helix, 17% strand | Q6WVP6 |
Ligands and binding sites
- NNH · Nor-N-omega-hydroxy-L-arginine · ligand · 4 copies · chains A, B, C, D
- MN · Manganese (II) ion · metal · 8 copies · chains A, B, C, D
- GOL · Glycerol · additive · 6 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 391 | 0.71 | 0.82 | 28 | empty |
| 2 | 114 | 0.43 | 0.77 | 21 | empty |
| 3 | 84 | 0.41 | 0.80 | 18 | NNH |
| 4 | 133 | 0.41 | 0.75 | 24 | empty |
| 5 | 70 | 0.41 | 0.80 | 18 | NNH |
Interfaces
3 interfaces between chains.
- A–C · 278 Ų buried · 6 hydrogen bonds · protein-protein
- A–B · 257 Ų buried · 0 hydrogen bonds · protein-protein
- B–D · 44 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4Q3U · Crystal structure of Schistosoma mansoni arginase in complex with inhibitor nor-NOHA · the same entry in another collection · chain D against D, 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 Q6WVP6
- Elsewhere: RCSB PDB 4Q3U · PDBe 4Q3U · UniProt Q6WVP6
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.