MolNFT v1 · #67833 · protein
Human P38 MAP kinase in complex with an indole derivative
3IW5 · Mitogen-activated protein kinase 14: “Human P38 MAP kinase in complex with an indole derivative”. X-ray diffraction, 1 ligand (DF3), 6 pockets (best druggability 0.74). MolNFT v1 #67833 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3IW5
- Type
- protein
- Length
- 336 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
- DF3
- Pockets
- 6 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 336 | 39% helix, 15% strand | Q16539 |
Ligands and binding sites
- DF3 · N-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl}-1H-indol-1-yl)ethyl]-3-(trifluoromethyl)benzamide · ligand · chains A
- BOG · octyl beta-D-glucopyranoside · additive · 2 copies · chains A
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 | 274 | 0.74 | 0.87 | 34 | DF3 |
| 2 | 252 | 0.65 | 0.82 | 28 | BOG |
| 3 | 112 | 0.58 | 0.85 | 21 | empty |
| 4 | 117 | 0.45 | 0.77 | 21 | empty |
| 5 | 121 | 0.42 | 0.76 | 19 | empty |
Compared structures
- 3IW5 · Human p38 MAP Kinase in Complex with an Indole Derivative · 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 3IW5 · PDBe 3IW5 · UniProt Q16539
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