MolNFT v1 · #99550 · protein
Identification of amides derived from 1H-PYRAZOLO[3,4-B]PYRIDINE-5- carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (nampt)
4M6Q: “Identification of amides derived from 1H-PYRAZOLO[3,4-B]PYRIDINE-5- carboxylic acid as potent inhibitors of…”. X-ray diffraction, 3 ligands (20T, POP, PO4), 6 pockets (best druggability 0.80). MolNFT v1 #99550 on GenesisL1: 3D…
- PDB
- 4M6Q
- Type
- protein
- Length
- 941 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nicotinamide phosphoribosyltransferase
- EC
- 2.4.2.12
- UniProt
- P43490
- Ligands
- 20T, POP, PO4
- Pockets
- 6 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nicotinamide phosphoribosyltransferase (EC 2.4.2.12) | protein | 471 | 41% helix, 19% strand | P43490 |
| B | Nicotinamide phosphoribosyltransferase (EC 2.4.2.12) | protein | 470 | 41% helix, 19% strand | P43490 |
Ligands and binding sites
- 20T · 1-(5-O-phosphono-beta-D-ribofuranosyl)-N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide · ligand · 2 copies · chains A, B
- POP · Pyrophosphate 2- · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 808 | 0.80 | 0.83 | 87 | 20T, PO4, POP |
| 2 | 781 | 0.80 | 0.83 | 79 | POP, 20T, PO4 |
| 3 | 651 | 0.73 | 0.80 | 52 | empty |
| 4 | 78 | 0.36 | 0.77 | 13 | empty |
| 5 | 57 | 0.32 | 0.77 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 4293 Ų buried · 75 hydrogen bonds · protein-protein
Compared structures
- 4M6Q · Identification of Amides Derived From 1H-Pyrazolo[3,4-b]pyridine-5-carboxylic Acid as… · 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 P43490
- Elsewhere: RCSB PDB 4M6Q · PDBe 4M6Q · UniProt P43490
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