MolNFT v1 · #157297 · protein

Murine PI3K delta kinsae domain - cpd 1

6MUL · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “Murine PI3K delta kinsae domain - cpd 1”. X-ray diffraction, 1 ligand (K4A), 20 pockets (best druggability 0.82). MolNFT v1 #157297 on GenesisL1: 3D structure, binding…

PDB: 6MUL
Type: protein
Length: 1,644 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
EC: 2.7.1.153
UniProt: Q3UDT3
Ligands: K4A
Pockets: 20 · best druggability 0.82

Structure

x-ray diffraction · 1 distinct chain · 46% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (EC 2.7.1.153)	protein	822	46% helix, 19% strand	Q3UDT3

Ligands and binding sites

K4A · 1-{1-[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one · ligand · 2 copies · chains A, B

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

Pockets

20 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	957	0.82	0.83	63	empty
2	1002	0.81	0.83	72	empty
3	1030	0.74	0.77	106	empty
4	871	0.72	0.77	92	empty
5	274	0.68	0.84	34	empty

Interfaces

1 interface between chains.

A–B · 495 Å² buried · 3 hydrogen bonds · protein-protein

Compared structures

6MUL · Murine PI3K delta kinsae domain - cpd 1 · 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 Q3UDT3
Elsewhere: RCSB PDB 6MUL · PDBe 6MUL · UniProt Q3UDT3

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