MolNFT v1 · #11772 · protein
Murine inducible nitric oxide synthase oxygenase dimer (delta 65) with W457F mutation at tetrahydrobiopterin binding site
1JWJ: “Murine inducible nitric oxide synthase oxygenase dimer (delta 65) with W457F mutation at tetrahydrobiopterin…”. X-ray diffraction, 2 ligands (HEM, H4B), 8 pockets (best druggability 0.80). MolNFT v1 #11772 on GenesisL1: 3D…
- PDB
- 1JWJ
- Type
- protein
- Length
- 823 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase
- EC
- 1.14.13.39
- UniProt
- P29477
- Ligands
- HEM, H4B
- Pockets
- 8 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase (EC 1.14.13.39) | protein | 412 | 42% helix, 15% strand | P29477 |
| B | Nitric oxide synthase (EC 1.14.13.39) | protein | 411 | 41% helix, 15% strand | P29477 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- H4B · 5,6,7,8-tetrahydrobiopterin · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 9 copies · chains A, B
- BOG · octyl beta-D-glucopyranoside · additive · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1013 | 0.80 | 0.81 | 74 | HEM, GOL |
| 2 | 961 | 0.80 | 0.81 | 70 | HEM, H4B, GOL |
| 3 | 249 | 0.58 | 0.78 | 28 | empty |
| 4 | 87 | 0.44 | 0.80 | 17 | GOL |
| 5 | 93 | 0.42 | 0.78 | 14 | GOL |
Interfaces
1 interface between chains.
- A–B · 182 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1JWJ · Murine Inducible Nitric Oxide Synthase Oxygenase Dimer (Delta 65) with W457F Mutation at… · the same entry in another collection · chain B against B, TM-score 1.00
- P29477 · AlphaFold monomer V2.0 prediction for nitric oxide synthase, inducible (P29477) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P29477
- Elsewhere: RCSB PDB 1JWJ · PDBe 1JWJ · UniProt P29477
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