MolNFT v1 · #46952 · protein
Crystal structure of JNK3 bound to N-benzyl-4-(4-(3-chlorophenyl)-1H- pyrazol-3-yl)-1H-pyrrole-2-carboxamide
2OK1 · Mitogen-activated protein kinase 10: “Crystal structure of JNK3 bound to N-benzyl-4-(4-(3-chlorophenyl)-1H- pyrazol-3-yl)-1H-pyrrole-2-carboxamide”. X-ray diffraction, 1 ligand (33A), 2 pockets (best druggability 0.61). MolNFT v1…
- PDB
- 2OK1
- Type
- protein
- Length
- 333 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase 10
- EC
- 2.7.11.24
- UniProt
- P53779
- Ligands
- 33A
- Pockets
- 2 · best druggability 0.61
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 10 (EC 2.7.11.24) | protein | 333 | 40% helix, 16% strand | P53779 |
Ligands and binding sites
- 33A · N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 245 | 0.61 | 0.80 | 34 | 33A |
| 2 | 61 | 0.35 | 0.78 | 17 | empty |
Compared structures
- 2OK1 · Crystal structure of JNK3 bound to N-benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrr… · the same entry in another collection · chain A against A, TM-score 1.00
- P53779 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase 10 (P53779) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 P53779
- Elsewhere: RCSB PDB 2OK1 · PDBe 2OK1 · UniProt P53779
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