MolNFT v1 · #37597 · protein
Structure of rat nnos heme domain (BH2 bound) complexed with no
2G6L · Nitric-oxide synthase, brain: “Structure of rat nnos heme domain (BH2 bound) complexed with no”. X-ray diffraction, 5 ligands (HEM, HBI, ARG), 11 pockets (best druggability 0.84). MolNFT v1 #37597 on GenesisL1: 3D structure, binding…
- PDB
- 2G6L
- Type
- protein
- Length
- 820 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, HBI, ARG, ZN, NO
- Pockets
- 11 · best druggability 0.84
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 | 409 | 41% helix, 15% strand | P29476 |
| B | Nitric-oxide synthase, brain (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
- HBI · 7,8-dihydrobiopterin · ligand · 2 copies · chains A, B
- ARG · Arginine · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · chains A, B
- NO · Nitric oxide · ion · 2 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
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 | 1177 | 0.84 | 0.85 | 105 | ACT, HEM, HBI, ARG, NO |
| 2 | 1176 | 0.84 | 0.84 | 90 | ACT, HEM, HBI, ARG, NO |
| 3 | 75 | 0.40 | 0.79 | 15 | empty |
| 4 | 93 | 0.37 | 0.76 | 16 | empty |
| 5 | 82 | 0.36 | 0.76 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 2721 Ų buried · 47 hydrogen bonds · protein-protein
Compared structures
- 2G6L · Structure of rat nNOS heme domain (BH2 bound) complexed with NO · the same entry in another collection · chain B against B, TM-score 1.00
- P29476 · AlphaFold monomer V2.0 prediction for nitric oxide synthase, brain (P29476) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 2G6L · PDBe 2G6L · UniProt P29476
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