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Crystal structure of P110ALPHA H1047R mutant in complex with NISH2 of P85ALPHA and the drug wortmannin

Analyse Crystal structure of P110ALPHA H1047R mutant in complex with NISH2 of P85ALPHA… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3HHM
Type: protein
Length: 1,279 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha isoform; NISH2…
EC: 2.7.1.153
UniProt: P42336, P27986
Ligands: KWT
Pockets: 19 · best druggability 0.87

Structure

x-ray diffraction · 2 distinct chains · 42% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (EC 2.7.1.153)	protein	1032	38% helix, 17% strand	P42336
B	NISH2 P85ALPHA	protein	247	59% helix, 11% strand	P27986

Ligands and binding sites

KWT · (1s,6br,9as,11r,11br)-9A,11B-dimethyl-1-[(methyloxy) methyl]-3,6,9-trioxo-1,6,6B,7,8,9,9A,10,11,11B-decahydro-3H-furo[4, 3,2-de]indeno[4,5-h][2]benzopyran-11-yl acetate · ligand · chains A

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

Pockets

19 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	958	0.87	0.88	86	empty
2	536	0.84	0.90	66	empty
3	356	0.79	0.89	48	empty
4	205	0.74	0.90	41	empty
5	410	0.74	0.84	51	empty

Interfaces

1 interface between chains.

A–B · 3047 Å² buried · 32 hydrogen bonds · protein-protein

Compared structures

3HHM · Crystal structure of p110alpha H1047R mutant in complex with niSH2 of p85alpha and the… · the same entry in another collection · chain A against A, TM-score 1.00
P42336 · AlphaFold monomer V2.0 prediction for phosphatidylinositol 4,5-bisphosphate 3-kinase… · 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 P42336
Every structure of UniProt P27986
Elsewhere: RCSB PDB 3HHM · PDBe 3HHM · UniProt P42336 · UniProt P27986

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