MolNFT v1 · #160820 · protein
Structure of nicotinamide N-methyltransferase (nnmt) in complex with inhibitor LL319
6PVE · Nnmt protein: “Structure of nicotinamide N-methyltransferase (nnmt) in complex with inhibitor LL319”. X-ray diffraction, 1 ligand (OZP), 13 pockets (best druggability 0.82). MolNFT v1 #160820 on GenesisL1: 3D structure, binding…
- PDB
- 6PVE
- Type
- protein
- Length
- 1,052 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nnmt protein
- UniProt
- Q6FH49
- Ligands
- OZP
- Pockets
- 13 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Nnmt protein | protein | 270 | 36% helix, 24% strand | Q6FH49 |
| C, D | Nnmt protein | protein | 256 | 38% helix, 25% strand | Q6FH49 |
Ligands and binding sites
- OZP · 9-(5-{[(3S)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)propyl]amino}-5-deoxy-alpha-D-ribofuranosyl)-9H-purin-6-amine · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 247 | 0.82 | 0.94 | 42 | OZP |
| 2 | 229 | 0.82 | 0.94 | 41 | OZP |
| 3 | 231 | 0.81 | 0.94 | 41 | OZP |
| 4 | 369 | 0.79 | 0.88 | 57 | OZP |
| 5 | 259 | 0.64 | 0.82 | 37 | empty |
Interfaces
4 interfaces between chains.
- B–D · 774 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 676 Ų buried · 10 hydrogen bonds · protein-protein
- B–C · 445 Ų buried · 1 hydrogen bond · protein-protein
- A–C · 438 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 6PVE · Structure of Nicotinamide N-Methyltransferase (NNMT) in complex with inhibitor LL319 · 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 Q6FH49
- Elsewhere: RCSB PDB 6PVE · PDBe 6PVE · UniProt Q6FH49
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