MolNFT v1 · #107881 · protein
Structure of bovine endothelial nitric oxide synthase heme domain in complex with N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino (thiophen-2-YL)METHYL]AMINO}BENZYL)OXY]METHYL}PYRROLIDIN-3 -YL]OXY}METHYL)PHENYL]THIOPHENE-2-carboximidamide
4UPS · Nitric oxide synthase, endothelial: “Structure of bovine endothelial nitric oxide synthase heme domain in complex with…”. X-ray diffraction, 4 ligands (HEM, H4B, 6E5), 9 pockets (best druggability 0.84). MolNFT v1 #107881 on…
- PDB
- 4UPS
- Type
- protein
- Length
- 806 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
- HEM, H4B, 6E5, ZN
- Pockets
- 9 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, endothelial (EC 1.14.13.39) | protein | 404 | 40% helix, 17% strand | P29473 |
| B | Nitric oxide synthase, endothelial (EC 1.14.13.39) | protein | 402 | 41% helix, 16% strand | P29473 |
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
- 6E5 · N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl)phenyl]thiophene-2-carboximidamide · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · chains A, B
- ACT · Acetate ion · additive · 4 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 940 | 0.84 | 0.85 | 84 | HEM, H4B, 6E5, ACT, GOL |
| 2 | 1140 | 0.83 | 0.84 | 89 | HEM, H4B, 6E5, ACT, GOL |
| 3 | 85 | 0.72 | 0.96 | 22 | empty |
| 4 | 103 | 0.54 | 0.84 | 20 | empty |
| 5 | 98 | 0.54 | 0.84 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 2798 Ų buried · 37 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (artifact).
Compared structures
- 4UPS · Structure of bovine endothelial 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 P29473
- Elsewhere: RCSB PDB 4UPS · PDBe 4UPS · UniProt P29473
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