MolNFT v1 · #90479 · protein

AKT1 with GDC0068

4EKL · Rac-alpha SERINE/THREONINE-protein kinase: “AKT1 with GDC0068”. X-ray diffraction, 1 ligand (0RF), 5 pockets (best druggability 0.77). MolNFT v1 #90479 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4EKL
Type: protein
Length: 330 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Rac-alpha SERINE/THREONINE-protein kinase
EC: 2.7.11.1
UniProt: P31749
Ligands: 0RF
Pockets: 5 · best druggability 0.77

Structure

x-ray diffraction · 1 distinct chain · 34% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Rac-alpha SERINE/THREONINE-protein kinase (EC 2.7.11.1)	protein	330	34% helix, 16% strand	P31749

Ligands and binding sites

0RF · (2S)-2-(4-chlorophenyl)-1-{4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl}-3-(propan-2-ylamino)propan-1-one · 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	444	0.77	0.85	44	0RF
2	50	0.39	0.81	12	empty
3	95	0.33	0.73	15	empty
4	50	0.28	0.76	17	empty
5	55	0.27	0.74	16	empty

Modifications

Observed in the structure: 1 modified (phosphorylation).

Compared structures

4EKL · Akt1 with GDC0068 · the same entry in another collection · chain A against A, TM-score 1.00
P31749 · AlphaFold monomer V2.0 prediction for rac-alpha SERINE/THREONINE- protein kinase (P31749) · 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 P31749
Elsewhere: RCSB PDB 4EKL · PDBe 4EKL · UniProt P31749

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