Research workbench
Structure of neuronal nos heme domain in complex with a inhibitor (+-)-N1-{cis-4'-[(6"-amino-4"-methylpyridin-2"- YL)METHYL]PYRROLIDIN-3'-yl}-N2-(4'-CHLOROBENZYL)ETHANE-1,2- diamine
Analyse Structure of neuronal nos heme domain in complex with a inhibitor… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3B3P
- Type
- protein
- Length
- 820 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, JI7, ZN
- Pockets
- 10 · best druggability 0.85
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 | 409 | 39% helix, 15% strand | P29476 |
| B | Nitric-oxide synthase (EC 1.14.13.39) | protein | 411 | 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
- JI7 · N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1052 | 0.85 | 0.86 | 92 | HEM, H4B, JI7, ACT |
| 2 | 1023 | 0.85 | 0.86 | 90 | HEM, H4B, JI7, ACT |
| 3 | 124 | 0.46 | 0.78 | 26 | empty |
| 4 | 118 | 0.43 | 0.77 | 25 | empty |
| 5 | 75 | 0.41 | 0.80 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 2736 Ų buried · 44 hydrogen bonds · protein-protein
Compared structures
- 3B3P · Structure of neuronal nos heme domain in complex with a inhibitor… · 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 3B3P · PDBe 3B3P · UniProt P29476
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.