MolNFT v1 · #90390 · protein
Human P38 MAP kinase in complex with np-F10 and RL87
4EHV · Mitogen-activated protein kinase 14: “Human P38 MAP kinase in complex with np-F10 and RL87”. X-ray diffraction, 2 ligands (0SJ, IRG), 6 pockets (best druggability 0.66). MolNFT v1 #90390 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4EHV
- 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
- 0SJ, IRG
- Pockets
- 6 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 337 | 39% helix, 16% strand | Q16539 |
Ligands and binding sites
- 0SJ · (1R,5S)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one · ligand · 3 copies · chains A
- IRG · N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine · ligand · 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 | 227 | 0.66 | 0.84 | 27 | 0SJ |
| 2 | 142 | 0.64 | 0.86 | 21 | empty |
| 3 | 77 | 0.62 | 0.90 | 17 | IRG |
| 4 | 99 | 0.38 | 0.75 | 15 | empty |
| 5 | 60 | 0.35 | 0.77 | 13 | empty |
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 4EHV · Human p38 MAP kinase in complex with NP-F10 and RL87 · 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 4EHV · PDBe 4EHV · UniProt Q16539
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