MolNFT v1 · #95881 · protein
Tankyrase 2 in complex with 3-chloro-4-(4-methyl-2-oxo-1,2- dihydroquinolin-7-YL)BENZOIC acid
4J3M · Tankyrase-2: “Tankyrase 2 in complex with 3-chloro-4-(4-methyl-2-oxo-1,2- dihydroquinolin-7-YL)BENZOIC acid”. X-ray diffraction, 3 ligands (AJ8, ZN, SO4), 4 pockets (best druggability 0.79). MolNFT v1 #95881 on GenesisL1: 3D…
- PDB
- 4J3M
- Type
- protein
- Length
- 416 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tankyrase-2
- EC
- 2.4.2.30
- UniProt
- Q9H2K2
- Ligands
- AJ8, ZN, SO4
- Pockets
- 4 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Tankyrase-2 (EC 2.4.2.30) | protein | 208 | 24% helix, 30% strand | Q9H2K2 |
Ligands and binding sites
- AJ8 · 3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzoic acid · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
- GOL · Glycerol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 367 | 0.79 | 0.88 | 55 | SO4, AJ8 |
| 2 | 320 | 0.68 | 0.82 | 47 | SO4, AJ8, GOL |
| 3 | 151 | 0.51 | 0.79 | 20 | empty |
| 4 | 127 | 0.38 | 0.73 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 643 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 4J3M · Tankyrase 2 in complex with 3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzoic… · 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 Q9H2K2
- Elsewhere: RCSB PDB 4J3M · PDBe 4J3M · UniProt Q9H2K2
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