MolNFT v1 · #97582 · protein
Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with ethyl 6-((5-(cyclopropylcarbamoyl)-2-methylphenyl) carbamoyl)-1H-indole-1-carboxylate
4KIQ: “Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with ethyl…”. X-ray diffraction, 1 ligand (1RA), 20 pockets (best druggability 0.76). MolNFT v1 #97582 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 4KIQ
- Type
- protein
- Length
- 1,352 residues
- Chains
- 4
- 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
- 1RA
- Pockets
- 20 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 338 | 37% helix, 16% strand | Q16539 |
Ligands and binding sites
- 1RA · ethyl 6-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl}-1H-indole-1-carboxylate · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 781 | 0.76 | 0.80 | 71 | empty |
| 2 | 228 | 0.71 | 0.86 | 29 | 1RA |
| 3 | 728 | 0.70 | 0.77 | 70 | empty |
| 4 | 289 | 0.70 | 0.84 | 35 | 1RA |
| 5 | 265 | 0.69 | 0.84 | 35 | 1RA |
Interfaces
3 interfaces between chains.
- A–B · 520 Ų buried · 5 hydrogen bonds · protein-protein
- A–D · 249 Ų buried · 1 hydrogen bond · protein-protein
- A–C · 20 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4KIQ · Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with ETHYL… · 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 4KIQ · PDBe 4KIQ · UniProt Q16539
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