MolNFT v1 · #160178 · protein

Human PIM1 bound to benzothiophene inhibitor 213

6PCW · SERINE/THREONINE-protein kinase pim-1: “Human PIM1 bound to benzothiophene inhibitor 213”. X-ray diffraction, 1 ligand (O97), 2 pockets (best druggability 0.70). MolNFT v1 #160178 on GenesisL1: 3D structure, binding sites and…

PDB: 6PCW
Type: protein
Length: 281 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: SERINE/THREONINE-protein kinase pim-1; Peptide
EC: 2.7.11.1
UniProt: P11309
Ligands: O97
Pockets: 2 · best druggability 0.70

Structure

x-ray diffraction · 2 distinct chains · 39% helix, 22% 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
B	Peptide	protein	8	0% helix, 0% strand	—

Ligands and binding sites

O97 · 4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-1-benzothiophene-2-carboxamide · ligand · chains A
GOL · Glycerol · additive · 2 copies · 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	383	0.70	0.82	51	O97
2	56	0.27	0.74	15	empty

Interfaces

1 interface between chains.

A–B · 583 Å² buried · 17 hydrogen bonds · protein-protein

Compared structures

6PCW · Human PIM1 bound to benzothiophene inhibitor 213 · 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 6PCW · PDBe 6PCW · UniProt P11309

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