MolNFT v1 · #14407 · protein
Inducible nitric oxide synthase with chlorzoxazone bound
1M8D: “Inducible nitric oxide synthase with chlorzoxazone bound”. X-ray diffraction, 4 ligands (HEM, H4B, CLW), 11 pockets (best druggability 0.80). MolNFT v1 #14407 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1M8D
- Type
- protein
- Length
- 829 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Inducible nitric oxide synthase
- EC
- 1.14.13.39
- UniProt
- P29477
- Ligands
- HEM, H4B, CLW, SO4
- Pockets
- 11 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Inducible nitric oxide synthase (EC 1.14.13.39) | protein | 416 | 40% helix, 15% strand | P29477 |
| B | Inducible nitric oxide synthase (EC 1.14.13.39) | protein | 413 | 40% 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
- CLW · Chlorzoxazone · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
- BOG · octyl beta-D-glucopyranoside · additive · chains B
- EDO · 1,2-ethanediol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 958 | 0.80 | 0.82 | 69 | HEM, H4B, CLW, EDO |
| 2 | 971 | 0.80 | 0.81 | 73 | HEM, H4B, CLW |
| 3 | 230 | 0.55 | 0.78 | 29 | empty |
| 4 | 98 | 0.44 | 0.79 | 18 | empty |
| 5 | 125 | 0.44 | 0.77 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 164 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1M8D · inducible nitric oxide synthase with Chlorzoxazone bound · 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 B 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 1M8D · PDBe 1M8D · UniProt P29477
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