MolNFT v1 · #88506 · protein
Structure of bovine endothelial nitric oxide synthase L111A mutant heme domain in complex with 4-methyl-6-(((3R,4R)-4-( (5-(4-methylpyridin-2-YL)PENTYL)OXY)PYRROLIDIN-3-YL)METHYL) pyridin-2-amine
4CX1 · Nitric oxide synthase, endothelial: “Structure of bovine endothelial nitric oxide synthase L111A mutant heme domain in complex with…”. X-ray diffraction, 4 ligands (HEM, H2B, HW9), 8 pockets (best druggability 0.85). MolNFT v1…
- PDB
- 4CX1
- Type
- protein
- Length
- 809 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, H2B, HW9, ZN
- Pockets
- 8 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, endothelial (EC 1.14.13.39) | protein | 405 | 41% helix, 16% strand | P29473 |
| B | Nitric oxide synthase, endothelial (EC 1.14.13.39) | protein | 404 | 41% helix, 16% strand | P29473 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- H2B · 2-amino-6-(1,2-dihydroxy-propyl)-7,8-dihydro-6H-pteridin-4-one · ligand · 2 copies · chains A, B
- HW9 · 4-methyl-6-{[(3R,4R)-4-{[5-(4-methylpyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · chains A, B
- ACT · Acetate ion · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1140 | 0.85 | 0.85 | 105 | HEM, H2B, HW9, ACT |
| 2 | 1159 | 0.84 | 0.84 | 90 | HEM, H2B, HW9, ACT |
| 3 | 88 | 0.71 | 0.95 | 22 | empty |
| 4 | 97 | 0.57 | 0.85 | 20 | empty |
| 5 | 91 | 0.55 | 0.85 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 2876 Ų buried · 36 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (artifact).
Compared structures
- 4CX1 · Structure of bovine endothelial nitric oxide synthase L111A mutant heme domain in complex… · 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 4CX1 · PDBe 4CX1 · UniProt P29473
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