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Crystal structure of human P38ALPHA complexed with sd-0006

Analyse Crystal structure of human P38ALPHA complexed with sd-0006 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3HL7
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: I47, I46
Pockets: 5 · best druggability 0.70

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.11.24)	protein	336	40% helix, 16% strand	Q16539

Ligands and binding sites

I47 · 2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol · ligand · chains A
I46 · 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine · ligand · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

5 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	252	0.70	0.85	35	I47
2	130	0.66	0.88	20	I46
3	71	0.36	0.77	18	empty
4	55	0.31	0.76	13	empty
5	70	0.30	0.74	15	empty

Compared structures

3HL7 · Crystal Structure of Human p38alpha complexed with SD-0006 · 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 3HL7 · PDBe 3HL7 · UniProt Q16539

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