MolNFT v1 · #11978 · protein
Structure of rat brain nnos heme domain complexed with S- ethyl-N-[4-(TRIFLUOROMETHYL)PHENYL] isothiourea
1K2U · Nitric-oxide synthase: “Structure of rat brain nnos heme domain complexed with S- ethyl-N-[4-(TRIFLUOROMETHYL)PHENYL] isothiourea”. X-ray diffraction, 4 ligands (HEM, H4B, TFM), 10 pockets (best druggability 0.86). MolNFT v1 #11978…
- PDB
- 1K2U
- Type
- protein
- Length
- 817 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, TFM, ZN
- Pockets
- 10 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric-oxide synthase (EC 1.14.13.39) | protein | 407 | 40% helix, 15% strand | P29476 |
| B | Nitric-oxide synthase (EC 1.14.13.39) | protein | 410 | 40% helix, 15% 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
- TFM · S-ethyl-N-[4-(trifluoromethyl)phenyl]isothiourea · 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
10 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 609 | 0.86 | 0.91 | 99 | HEM, H4B, TFM |
| 2 | 341 | 0.79 | 0.89 | 49 | HEM, H4B, TFM |
| 3 | 225 | 0.54 | 0.77 | 37 | empty |
| 4 | 54 | 0.42 | 0.83 | 14 | empty |
| 5 | 114 | 0.42 | 0.77 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 2761 Ų buried · 46 hydrogen bonds · protein-protein
Compared structures
- 1K2U · Structure of rat brain nNOS heme domain complexed with… · 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 P29476
- Elsewhere: RCSB PDB 1K2U · PDBe 1K2U · UniProt P29476
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