MolNFT v1 · #11773 · protein
Murine inducible nitric oxide synthase oxygenase dimer (delta 65) with W457A mutation at tetrahydrobiopterin binding site
1JWK · Nitric oxide synthase, inducible: “Murine inducible nitric oxide synthase oxygenase dimer (delta 65) with W457A mutation at tetrahydrobiopterin…”. X-ray diffraction, 2 ligands (HEM, HBI), 9 pockets (best druggability 0.80). MolNFT…
- PDB
- 1JWK
- Type
- protein
- Length
- 825 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase, inducible
- EC
- 1.14.13.39
- UniProt
- P29477
- Ligands
- HEM, HBI
- Pockets
- 9 · 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, inducible (EC 1.14.13.39) | protein | 413 | 41% helix, 15% strand | P29477 |
| B | Nitric oxide synthase, inducible (EC 1.14.13.39) | protein | 412 | 41% helix, 16% strand | P29477 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- HBI · 7,8-dihydrobiopterin · ligand · 2 copies · chains A, B
- BOG · octyl beta-D-glucopyranoside · additive · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1030 | 0.80 | 0.81 | 78 | HEM, HBI, EDO |
| 2 | 1029 | 0.79 | 0.81 | 70 | HEM, HBI, GOL |
| 3 | 251 | 0.57 | 0.77 | 27 | empty |
| 4 | 166 | 0.44 | 0.75 | 30 | empty |
| 5 | 130 | 0.43 | 0.76 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 173 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1JWK · Murine Inducible Nitric Oxide Synthase Oxygenase Dimer (Delta 65) with W457A Mutation at… · the same entry in another collection · chain A against A, 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 1JWK · PDBe 1JWK · UniProt P29477
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