Research workbench
Structure of rat neuronal nitric oxide synthase heme domain in complex with N-[3-({[(3S,5S)-5-{[(3-{[(Z)-IMINO(THIOPHEN- 2-YL)METHYL]AMINO}BENZYL)OXY]METHYL}PYRROLIDIN-3-YL]OXY} METHYL)PHENYL]THIOPHENE-2-carboximidamide
Analyse Structure of rat neuronal nitric oxide synthase heme domain in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4UPO
- Type
- protein
- Length
- 818 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase, brain
- EC
- 1.14.13.39
- UniProt
- P29476
- Ligands
- HEM, H4B, 6E5, ZN
- Pockets
- 10 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 407 | 42% helix, 15% strand | P29476 |
| B | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 411 | 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
- 6E5 · N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl)phenyl]thiophene-2-carboximidamide · 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 | 1013 | 0.86 | 0.87 | 95 | HEM, H4B, 6E5, ACT |
| 2 | 1167 | 0.83 | 0.84 | 92 | HEM, H4B, 6E5, ACT |
| 3 | 237 | 0.54 | 0.77 | 37 | empty |
| 4 | 95 | 0.40 | 0.77 | 21 | empty |
| 5 | 77 | 0.37 | 0.77 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 2742 Ų buried · 44 hydrogen bonds · protein-protein
Compared structures
- 4UPO · Structure of rat neuronal nitric oxide synthase heme domain 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 P29476
- Elsewhere: RCSB PDB 4UPO · PDBe 4UPO · UniProt P29476
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.