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Crystal structure of schistosoma mansoni arginase in complex with inhibitor abh
Analyse Crystal structure of schistosoma mansoni arginase in complex with inhibitor abh in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4Q3Q
- Type
- protein
- Length
- 1,335 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
- ABH, MN
- Pockets
- 8 · best druggability 0.71
Structure
x-ray diffraction · 3 distinct chains · 41% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Arginase (EC 3.5.3.1) | protein | 335 | 40% helix, 16% strand | Q6WVP6 |
| C | Arginase (EC 3.5.3.1) | protein | 335 | 42% helix, 16% strand | Q6WVP6 |
| D | Arginase (EC 3.5.3.1) | protein | 330 | 41% helix, 17% strand | Q6WVP6 |
Ligands and binding sites
- ABH · 2(S)-amino-6-boronohexanoic acid · 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
8 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 500 | 0.71 | 0.80 | 46 | empty |
| 2 | 98 | 0.45 | 0.80 | 24 | ABH |
| 3 | 90 | 0.45 | 0.80 | 20 | ABH |
| 4 | 96 | 0.43 | 0.79 | 21 | ABH |
| 5 | 98 | 0.43 | 0.79 | 20 | ABH |
Interfaces
3 interfaces between chains.
- A–B · 252 Ų buried · 0 hydrogen bonds · protein-protein
- A–C · 242 Ų buried · 6 hydrogen bonds · protein-protein
- B–D · 49 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4Q3Q · Crystal structure of Schistosoma mansoni arginase in complex with inhibitor ABH · 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 Q6WVP6
- Elsewhere: RCSB PDB 4Q3Q · PDBe 4Q3Q · UniProt Q6WVP6
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