MolNFT v1 · #150804 · protein
Crystal structure of human KDM4A in complex with compound 16A
6H4P · Lysine-specific demethylase 4A: “Crystal structure of human KDM4A in complex with compound 16A”. X-ray diffraction, 3 ligands (FQ5, ZN, CL), 17 pockets (best druggability 0.74). MolNFT v1 #150804 on GenesisL1: 3D structure, binding…
- PDB
- 6H4P
- Type
- protein
- Length
- 1,372 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lysine-specific demethylase 4A
- EC
- 1.14.11.-
- UniProt
- O75164
- Ligands
- FQ5, ZN, CL
- Pockets
- 17 · best druggability 0.74
Structure
x-ray diffraction · 4 distinct chains · 30% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Lysine-specific demethylase 4A (EC 1.14.11.-) | protein | 349 | 29% helix, 24% strand | O75164 |
| B | Lysine-specific demethylase 4A (EC 1.14.11.-) | protein | 341 | 31% helix, 25% strand | O75164 |
| C | Lysine-specific demethylase 4A (EC 1.14.11.-) | protein | 339 | 30% helix, 25% strand | O75164 |
| D | Lysine-specific demethylase 4A (EC 1.14.11.-) | protein | 343 | 30% helix, 25% strand | O75164 |
Ligands and binding sites
- FQ5 · 8-[4-[2-[4-(3-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one · ligand · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 8 copies · chains A, B, C, D
- CL · Chloride ion · ion · 5 copies · chains A, B, C, D
- DMS · Dimethyl sulfoxide · additive · 7 copies · chains A, B, D
- GOL · Glycerol · additive · 2 copies · chains B, A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 815 | 0.74 | 0.78 | 81 | ZN, FQ5 |
| 2 | 493 | 0.73 | 0.82 | 46 | ZN, FQ5 |
| 3 | 419 | 0.73 | 0.83 | 42 | ZN, FQ5 |
| 4 | 440 | 0.71 | 0.82 | 43 | ZN, FQ5 |
| 5 | 441 | 0.65 | 0.78 | 49 | empty |
Interfaces
4 interfaces between chains.
- A–C · 517 Ų buried · 2 hydrogen bonds · protein-protein
- A–B · 288 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 201 Ų buried · 1 hydrogen bond · protein-protein
- B–C · 171 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 6H4P · Crystal structure of human KDM4A in complex with compound 16a · 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 O75164
- Elsewhere: RCSB PDB 6H4P · PDBe 6H4P · UniProt O75164
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