MolNFT v1 · #47210 · protein
Murine inducible nitric oxide synthase oxygenase domain (delta 114) 2-[4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)- 1-isobutyryl-piperazin-2-yl]-N-[2-(4-methoxy-phenyl)- ethyl]-acetamide complex
2ORP · Nitric oxide synthase, inducible: “Murine inducible nitric oxide synthase oxygenase domain (delta 114)…”. X-ray diffraction, 2 ligands (HEM, R86), 5 pockets (best druggability 0.67). MolNFT v1 #47210 on GenesisL1: 3D structure…
- PDB
- 2ORP
- Type
- protein
- Length
- 304 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase, inducible
- EC
- 1.14.13.39
- UniProt
- P29477
- Ligands
- HEM, R86
- Pockets
- 5 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, inducible (EC 1.14.13.39) | protein | 304 | 36% helix, 16% strand | P29477 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- R86 · 2-{(2R)-4-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-1-isobutyrylpiperazin-2-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 413 | 0.67 | 0.79 | 38 | HEM, R86 |
| 2 | 89 | 0.43 | 0.79 | 15 | empty |
| 3 | 124 | 0.41 | 0.76 | 24 | empty |
| 4 | 53 | 0.39 | 0.81 | 18 | empty |
| 5 | 56 | 0.35 | 0.79 | 21 | empty |
Compared structures
- 2ORP · Murine inducible nitric oxide synthase oxygenase domain (delta 114)… · 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 P29477
- Elsewhere: RCSB PDB 2ORP · PDBe 2ORP · UniProt P29477
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