MolNFT v1 · #87381 · protein

Crystal structure of PIM1 in complex with a PYRROLO(1,2-a) pyrazinone inhibitor

4BZN · SERINE/THREONINE-protein kinase pim-1: “Crystal structure of PIM1 in complex with a PYRROLO(1,2-a) pyrazinone inhibitor”. X-ray diffraction, 1 ligand (UGX), 2 pockets (best druggability 0.60). MolNFT v1 #87381 on GenesisL1: 3D…

PDB: 4BZN
Type: protein
Length: 273 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: SERINE/THREONINE-protein kinase pim-1
EC: 2.7.11.1
UniProt: P11309
Ligands: UGX
Pockets: 2 · best druggability 0.60

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	SERINE/THREONINE-protein kinase pim-1 (EC 2.7.11.1)	protein	273	40% helix, 23% strand	P11309

Ligands and binding sites

UGX · N-(2,2-dimethylpropyl)-2-[1-oxo-7-(thiophen-3-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl]acetamide · ligand · chains A

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

Pockets

2 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	192	0.60	0.82	22	UGX
2	95	0.52	0.83	21	empty

Modifications

Observed in the structure: 1 modified (phosphorylation).

Compared structures

4BZN · Crystal structure of PIM1 in complex with a Pyrrolo(1,2-a)Pyrazi inhibitor · 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 P11309
Elsewhere: RCSB PDB 4BZN · PDBe 4BZN · UniProt P11309

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