MolNFT v1 · #72358 · protein
Structure of neuronal nitric oxide synthase D597N mutant heme domain in complex with 6,6'-(2,2'-(5-amino-1,3-PHENYLENE)BIS(ETHANE-2,1- DIYL))BIS(4-methylpyridin-2-amine)
3N64: “Structure of neuronal nitric oxide synthase D597N mutant heme domain in complex with…”. X-ray diffraction, 4 ligands (HEM, XFN, ZN), 12 pockets (best druggability 0.84). MolNFT v1 #72358 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3N64
- 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, XFN, ZN, CL
- Pockets
- 12 · best druggability 0.84
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 | 407 | 42% helix, 15% strand | P29476 |
| B | Nitric oxide synthase (EC 1.14.13.39) | protein | 411 | 39% helix, 15% strand | P29476 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- XFN · 6,6'-[(5-aminobenzene-1,3-diyl)diethane-2,1-diyl]bis(4-methylpyridin-2-amine) · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 3 copies · chains A, B
- CL · Chloride ion · ion · 4 copies · 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
12 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1095 | 0.84 | 0.85 | 90 | HEM, XFN, ACT, CL |
| 2 | 1080 | 0.83 | 0.84 | 89 | HEM, XFN, ACT, ZN, CL |
| 3 | 52 | 0.69 | 0.98 | 22 | empty |
| 4 | 122 | 0.42 | 0.76 | 27 | empty |
| 5 | 101 | 0.41 | 0.77 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 2727 Ų buried · 54 hydrogen bonds · protein-protein
Compared structures
- 3N64 · Structure of neuronal nitric oxide synthase D597N mutant heme domain in complex with… · the same entry in another collection · chain B against B, 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 3N64 · PDBe 3N64 · UniProt P29476
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