Research workbench
Structure of rat nitric oxide synthase heme domain in complex with 6- (((3S,4S)-4-(((E)-5-(3-FLUOROPHENYL)PENT-4-en-1-YL)OXY)PYRROLIDIN-3- YL)METHYL)-4-methylpyridin-2-amine
Analyse Structure of rat nitric oxide synthase heme domain in complex with 6… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3UFQ
- 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, HW5, ZN
- 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 | 407 | 41% helix, 15% strand | P29476 |
| B | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 411 | 41% helix, 16% 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
- HW5 · 6-{[(3S,4S)-4-{[(4E)-5-(3-fluorophenyl)pent-4-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine · 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 | 1186 | 0.84 | 0.85 | 97 | HEM, H4B, ACT, HW5 |
| 2 | 1174 | 0.84 | 0.84 | 89 | HEM, H4B, ACT, HW5 |
| 3 | 128 | 0.45 | 0.77 | 24 | empty |
| 4 | 72 | 0.36 | 0.77 | 17 | empty |
| 5 | 63 | 0.35 | 0.77 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 2817 Ų buried · 43 hydrogen bonds · protein-protein
Compared structures
- 3UFQ · Structure of rat nitric oxide synthase 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 3UFQ · PDBe 3UFQ · UniProt P29476
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