MolNFT v1 · #11977 · protein
Structure of rat brain nnos heme domain complexed with S- ethyl-N-phenyl-isothiourea
1K2T · Nitric-oxide synthase: “Structure of rat brain nnos heme domain complexed with S- ethyl-N-phenyl-isothiourea”. X-ray diffraction, 4 ligands (HEM, H4B, PTU), 10 pockets (best druggability 0.88). MolNFT v1 #11977 on GenesisL1: 3D…
- PDB
- 1K2T
- 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, PTU, ZN
- Pockets
- 10 · best druggability 0.88
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 | 407 | 40% helix, 15% strand | P29476 |
| B | Nitric-oxide synthase (EC 1.14.13.39) | protein | 410 | 41% 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
- PTU · 2-ethyl-1-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 | 923 | 0.88 | 0.90 | 135 | HEM, PTU, H4B |
| 2 | 58 | 0.63 | 0.93 | 15 | H4B |
| 3 | 154 | 0.50 | 0.79 | 25 | empty |
| 4 | 135 | 0.47 | 0.77 | 28 | empty |
| 5 | 107 | 0.43 | 0.78 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 2760 Ų buried · 47 hydrogen bonds · protein-protein
Compared structures
- 1K2T · Structure of rat brain nNOS heme domain complexed with S-ethyl-N-phenyl-isothiourea · 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 1K2T · PDBe 1K2T · UniProt P29476
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