Research workbench
Structure of neuronal nos heme domain in complex with a inhibitor (+-)-3-{cis-4'-[(6"-aminopyridin-2"-yl) METHYL]PYRROLIDIN-3'-YLAMINO}PROPAN-1-ol
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
- 3B3M
- Type
- protein
- Length
- 818 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, JI1, ZN
- Pockets
- 11 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric-oxide synthase (EC 1.14.13.39) | protein | 407 | 42% helix, 16% 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
- JI1 · 3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}amino)propan-1-ol · 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
11 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 963 | 0.88 | 0.90 | 138 | HEM, JI1, ACT, H4B |
| 2 | 71 | 0.62 | 0.91 | 17 | H4B |
| 3 | 123 | 0.46 | 0.78 | 21 | empty |
| 4 | 116 | 0.42 | 0.76 | 23 | empty |
| 5 | 85 | 0.38 | 0.77 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 2737 Ų buried · 46 hydrogen bonds · protein-protein
Compared structures
- 3B3M · 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 3B3M · PDBe 3B3M · UniProt P29476
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