MolNFT v1 · #162065 · protein

Human PIM1 bound to OX0999

6QXK · SERINE/THREONINE-protein kinase pim-1: “Human PIM1 bound to OX0999”. X-ray diffraction, 1 ligand (JKW), 3 pockets (best druggability 0.72). MolNFT v1 #162065 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6QXK
Type: protein
Length: 277 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: SERINE/THREONINE-protein kinase pim-1; Pimtide
EC: 2.7.11.1
UniProt: P11309
Ligands: JKW
Pockets: 3 · best druggability 0.72

Structure

x-ray diffraction · 2 distinct chains · 38% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
B	SERINE/THREONINE-protein kinase pim-1 (EC 2.7.11.1)	protein	269	39% helix, 22% strand	P11309
A	Pimtide	protein	8	0% helix, 0% strand	—

Ligands and binding sites

JKW · 2-[(1-methylpiperidin-4-yl)methylamino]-5-[[2-[4-(trifluoromethyloxy)phenyl]-1,3-thiazol-4-yl]methyl]-1,3-thiazol-4-one · ligand · chains B, A

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

Pockets

3 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	52	0.72	0.99	21	empty
2	441	0.69	0.80	48	JKW
3	53	0.27	0.74	15	empty

Interfaces

1 interface between chains.

B–A · 635 Å² buried · 18 hydrogen bonds · protein-protein

Compared structures

6QXK · Human PIM1 bound to OX0999 · the same entry in another collection · chain B against B, 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 6QXK · PDBe 6QXK · UniProt P11309

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