MolNFT v1 · #67836 · protein

Structure of inactive human P38 MAP kinase in complex with a thiazole- urea

3IW8 · Mitogen-activated protein kinase 14: “Structure of inactive human P38 MAP kinase in complex with a thiazole- urea”. X-ray diffraction, 1 ligand (HIZ), 6 pockets (best druggability 0.73). MolNFT v1 #67836 on GenesisL1: 3D structure…

PDB: 3IW8
Type: protein
Length: 334 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: HIZ
Pockets: 6 · best druggability 0.73

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	334	39% helix, 16% strand	Q16539

Ligands and binding sites

HIZ · 1-{4-[(1S)-1-amino-2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-(3-chloro-4-fluorophenyl)urea · ligand · chains A
BOG · octyl beta-D-glucopyranoside · additive · 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, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	535	0.73	0.81	51	HIZ
2	257	0.63	0.81	30	BOG
3	115	0.37	0.74	17	empty
4	82	0.37	0.77	22	empty
5	59	0.31	0.75	13	empty

Compared structures

3IW8 · Structure of Inactive Human p38 MAP Kinase in Complex with a Thiazole-Urea · 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 3IW8 · PDBe 3IW8 · UniProt Q16539

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