MolNFT v1 · #107878 · protein
Structure of rat neuronal nitric oxide synthase heme domain in complex with N'-[4-[[(2S,4R)-4-[3-[(C-thiophen-2- YLCARBONIMIDOYL)AMINO]PHENOXY]PYRROLIDIN-2- YL]METHOXY]PHENYL]THIOPHENE-2-carboximidamide
4UPP · Nitric oxide synthase, brain: “Structure of rat neuronal nitric oxide synthase heme domain in complex with…”. X-ray diffraction, 4 ligands (HEM, H4B, PQW), 10 pockets (best druggability 0.85). MolNFT v1 #107878 on GenesisL1: 3D…
- PDB
- 4UPP
- 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, PQW, ZN
- Pockets
- 10 · best druggability 0.85
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 | 42% 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
- PQW · N'-[4-[[(2S,4R)-4-[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenoxy]pyrrolidin-2-yl]methoxy]phenyl]thiophene-2-carboximidamide · 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 | 1011 | 0.85 | 0.86 | 95 | HEM, H4B, PQW, ACT |
| 2 | 1131 | 0.83 | 0.84 | 83 | HEM, H4B, PQW, ACT |
| 3 | 135 | 0.46 | 0.77 | 26 | empty |
| 4 | 127 | 0.44 | 0.76 | 26 | empty |
| 5 | 90 | 0.38 | 0.76 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 2754 Ų buried · 46 hydrogen bonds · protein-protein
Compared structures
- 4UPP · Structure of rat neuronal nitric oxide synthase heme domain in complex with… · 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 4UPP · PDBe 4UPP · UniProt P29476
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