MolNFT v1 · #118060 · protein

Crystal structure of choline kinase alpha-1 bound by 6-[(4-methyl-1,4- diazepan-1-YL)METHYL]QUINOLINE (compound 37)

5EQP: “Crystal structure of choline kinase alpha-1 bound by 6-[(4-methyl-1,4- diazepan-1-YL)METHYL]QUINOLINE…”. X-ray diffraction, 1 ligand (5R9), 9 pockets (best druggability 0.69). MolNFT v1 #118060 on GenesisL1: 3D structure, binding…

PDB: 5EQP
Type: protein
Length: 701 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Choline kinase alpha
EC: 2.7.1.32, 2.7.1.82
UniProt: P35790
Ligands: 5R9
Pockets: 9 · best druggability 0.69

Structure

x-ray diffraction · 2 distinct chains · 50% helix, 14% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Choline kinase alpha (EC 2.7.1.32, 2.7.1.82)	protein	352	50% helix, 14% strand	P35790
B	Choline kinase alpha (EC 2.7.1.32, 2.7.1.82)	protein	349	50% helix, 14% strand	P35790

Ligands and binding sites

5R9 · 6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline · ligand · 2 copies · chains A, B

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

Pockets

9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	780	0.69	0.76	64	5R9
2	428	0.62	0.76	33	5R9
3	74	0.57	0.87	20	empty
4	94	0.57	0.85	22	empty
5	184	0.51	0.77	28	empty

Interfaces

1 interface between chains.

A–B · 1239 Å² buried · 19 hydrogen bonds · protein-protein

Compared structures

5EQP · Crystal structure of choline kinase alpha-1 bound by… · the same entry in another collection · chain A against A, TM-score 1.00
P35790 · AlphaFold monomer V2.0 prediction for choline kinase alpha (P35790) · a predicted model of the same protein · chain B against A, TM-score 0.99

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 P35790
Elsewhere: RCSB PDB 5EQP · PDBe 5EQP · UniProt P35790

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