MolNFT v1 · #67834 · protein
Human P38 MAP kinase in complex with a benzylpiperazin-pyrrol
3IW6 · Mitogen-activated protein kinase 14: “Human P38 MAP kinase in complex with a benzylpiperazin-pyrrol”. X-ray diffraction, 1 ligand (PP0), 8 pockets (best druggability 0.72). MolNFT v1 #67834 on GenesisL1: 3D structure, binding sites…
- PDB
- 3IW6
- Type
- protein
- Length
- 337 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase 14
- EC
- 2.7.11.24
- UniProt
- Q16539
- Ligands
- PP0
- Pockets
- 8 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 337 | 37% helix, 16% strand | Q16539 |
Ligands and binding sites
- PP0 · ethyl 4-[(4-benzylpiperazin-1-yl)carbonyl]-1-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate · ligand · chains A
- BOG · octyl beta-D-glucopyranoside · additive · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 206 | 0.72 | 0.88 | 31 | PP0 |
| 2 | 217 | 0.64 | 0.83 | 30 | BOG |
| 3 | 186 | 0.57 | 0.80 | 31 | BOG |
| 4 | 98 | 0.40 | 0.77 | 21 | empty |
| 5 | 95 | 0.36 | 0.75 | 21 | empty |
Compared structures
- 3IW6 · Human p38 MAP Kinase in Complex with a Benzylpiperazin-Pyrrol · 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 Q16539
- Elsewhere: RCSB PDB 3IW6 · PDBe 3IW6 · UniProt Q16539
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