Research workbench
Rat nnos heme domain complexed with 4-N-(nw-nitro-L-argininyl)-trans- 4-hydroxyamino-L-proline amide
Analyse Rat nnos heme domain complexed with 4-N-(nw-nitro-L-argininyl)-trans… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2HX4
- Type
- protein
- Length
- 818 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
- P29476
- Ligands
- HEM, H4B, 4HX, ZN
- Pockets
- 12 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric-oxide synthase (EC 1.14.13.39) | protein | 407 | 41% helix, 14% strand | P29476 |
| B | Nitric-oxide synthase (EC 1.14.13.39) | protein | 411 | 41% helix, 14% strand | P29476 |
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
- 4HX · (4R)-4-(hydroxy{n~5~-[imino(nitroamino)methyl]-L-ornithyl}amino)-L-prolinamide · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · chains A, B
- ACT · Acetate ion · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1172 | 0.84 | 0.85 | 93 | ACT, HEM, H4B, 4HX |
| 2 | 1192 | 0.83 | 0.84 | 91 | ACT, HEM, H4B, 4HX |
| 3 | 53 | 0.43 | 0.84 | 15 | empty |
| 4 | 75 | 0.41 | 0.79 | 16 | empty |
| 5 | 77 | 0.38 | 0.78 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 2741 Ų buried · 43 hydrogen bonds · protein-protein
Compared structures
- 2HX4 · Rat nNOS heme domain complexed with 4-N-(Nw-nitro-L-argininyl)-trans-4-hydroxyamino-L-prol… · the same entry in another collection · chain A against A, TM-score 1.00
- P29476 · AlphaFold monomer V2.0 prediction for nitric oxide synthase, brain (P29476) · 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 P29476
- Elsewhere: RCSB PDB 2HX4 · PDBe 2HX4 · UniProt P29476
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