MolNFT v1 · #119770 · protein
Structure of bacillus subtilis nitric oxide synthase in complex with 7-(2-(3-(3-FLUOROPHENYL(PROPYLAMINO)METHYL))QUINOLIN-2- amine
5G68 · Nitric oxide synthase oxygenase: “Structure of bacillus subtilis nitric oxide synthase in complex with…”. X-ray diffraction, 4 ligands (ML6, HEM, H4B), 3 pockets (best druggability 0.79). MolNFT v1 #119770 on GenesisL1: 3D…
- PDB
- 5G68
- Type
- protein
- Length
- 362 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase oxygenase
- EC
- 1.14.13.165
- UniProt
- O34453
- Ligands
- ML6, HEM, H4B, CL
- Pockets
- 3 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase oxygenase (EC 1.14.13.165) | protein | 362 | 45% helix, 15% strand | O34453 |
Ligands and binding sites
- ML6 · 7-({[3-(3-fluorophenyl)propyl]amino}methyl)quinolin-2-amine · ligand · 2 copies · chains A
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- H4B · 5,6,7,8-tetrahydrobiopterin · ligand · chains A
- CL · Chloride ion · ion · chains A
- POL · N-propanol · additive · 4 copies · chains A
- BTB · 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol · additive · chains A
- GOL · Glycerol · additive · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 797 | 0.79 | 0.82 | 66 | HEM, CL, ML6, BTB |
| 2 | 68 | 0.40 | 0.79 | 21 | empty |
| 3 | 77 | 0.34 | 0.76 | 19 | empty |
Compared structures
- 5G68 · Structure of Bacillus subtilis Nitric Oxide Synthase in complex 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 O34453
- Elsewhere: RCSB PDB 5G68 · PDBe 5G68 · UniProt O34453
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