MolNFT v1 · #88434 · protein
Structure of bovine endothelial nitric oxide synthase heme domain in complex with (9AS)-2-amino-9A-methyl-6,7,8,9,9A, 10-HEXAHYDROBENZO[G]PTERIDIN-4(3H)-one
4CUM · Nitric oxide synthase, endothelial: “Structure of bovine endothelial nitric oxide synthase heme domain in complex with…”. X-ray diffraction, 4 ligands (ARG, HEM, WS7), 12 pockets (best druggability 0.85). MolNFT v1 #88434 on…
- PDB
- 4CUM
- Type
- protein
- Length
- 810 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase, endothelial
- EC
- 1.14.13.39
- UniProt
- P29473
- Ligands
- ARG, HEM, WS7, ZN
- Pockets
- 12 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, endothelial (EC 1.14.13.39) | protein | 405 | 41% helix, 17% strand | P29473 |
| B | Nitric oxide synthase, endothelial (EC 1.14.13.39) | protein | 405 | 40% helix, 17% strand | P29473 |
Ligands and binding sites
- ARG · Arginine · ligand · 2 copies · chains A, B
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- WS7 · (9aS)-2-amino-9a-methyl-6,7,8,9,9a,10-hexahydrobenzo[g]pteridin-4(3H)-one · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · chains A, B
- ACT · Acetate ion · additive · 3 copies · chains A, B
- GOL · Glycerol · additive · 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1015 | 0.85 | 0.85 | 81 | ARG, HEM, WS7, ACT, GOL |
| 2 | 1095 | 0.84 | 0.84 | 84 | ARG, HEM, WS7, ACT |
| 3 | 89 | 0.73 | 0.95 | 22 | empty |
| 4 | 91 | 0.54 | 0.85 | 20 | empty |
| 5 | 92 | 0.53 | 0.84 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 2950 Ų buried · 37 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (artifact).
Compared structures
- 4CUM · Structure of bovine endothelial nitric oxide synthase heme domain in complex with… · the same entry in another collection · chain B against B, TM-score 1.00
- P29473 · AlphaFold monomer V2.0 prediction for nitric oxide synthase, endothelial (P29473) · 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 P29473
- Elsewhere: RCSB PDB 4CUM · PDBe 4CUM · UniProt P29473
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