MolNFT v1 · #54340 · protein
Joint-functions of protein residues and NADP(H) in oxygen-activation by flavin-containing monooxygenase: ASN78ASP mutant
2XLR: “Joint-functions of protein residues and NADP(H) in oxygen-activation by flavin-containing monooxygenase…”. X-ray diffraction, 2 ligands (FAD, NAP), 14 pockets (best druggability 0.91). MolNFT v1 #54340 on GenesisL1: 3D structure…
- PDB
- 2XLR
- Type
- protein
- Length
- 1,792 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Flavin-containing monooxygenase
- EC
- 1.14.13.8
- UniProt
- Q83XK4
- Ligands
- FAD, NAP
- Pockets
- 14 · best druggability 0.91
Structure
x-ray diffraction · 4 distinct chains · 31% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Flavin-containing monooxygenase (EC 1.14.13.8) | protein | 446 | 32% helix, 21% strand | Q83XK4 |
| B | Flavin-containing monooxygenase (EC 1.14.13.8) | protein | 447 | 32% helix, 21% strand | Q83XK4 |
| C | Flavin-containing monooxygenase (EC 1.14.13.8) | protein | 452 | 30% helix, 21% strand | Q83XK4 |
| D | Flavin-containing monooxygenase (EC 1.14.13.8) | protein | 447 | 31% helix, 21% strand | Q83XK4 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 4 copies · chains A, B, C, D
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1031 | 0.91 | 0.93 | 148 | FAD |
| 2 | 1015 | 0.91 | 0.93 | 149 | FAD |
| 3 | 799 | 0.77 | 0.81 | 67 | empty |
| 4 | 547 | 0.72 | 0.81 | 53 | empty |
| 5 | 200 | 0.53 | 0.78 | 28 | empty |
Interfaces
5 interfaces between chains.
- B–C · 1915 Ų buried · 21 hydrogen bonds · protein-protein
- A–D · 1901 Ų buried · 20 hydrogen bonds · protein-protein
- B–D · 308 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 292 Ų buried · 4 hydrogen bonds · protein-protein
- A–B · 217 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 2XLR · Joint-functions of protein residues and NADP(H) in oxygen-activation by flavin-containing… · 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 Q83XK4
- Elsewhere: RCSB PDB 2XLR · PDBe 2XLR · UniProt Q83XK4
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