MolNFT v1 · #94173 · protein

Crystal structure of apo CK1E

4HOK · Casein kinase I isoform epsilon: “Crystal structure of apo CK1E”. X-ray diffraction, 1 ligand (SO4), 20 pockets (best druggability 0.82). MolNFT v1 #94173 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4HOK
Type: protein
Length: 3,476 residues
Chains: 12
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Casein kinase I isoform epsilon
EC: 2.7.11.1
UniProt: P49674
Ligands: SO4
Pockets: 20 · best druggability 0.82

Structure

x-ray diffraction · 6 distinct chains · 39% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, G, K, O, Q	Casein kinase I isoform epsilon (EC 2.7.11.1)	protein	290	39% helix, 18% strand	P49674
C, W	Casein kinase I isoform epsilon (EC 2.7.11.1)	protein	289	40% helix, 18% strand	P49674
E, I	Casein kinase I isoform epsilon (EC 2.7.11.1)	protein	291	40% helix, 17% strand	P49674
M	Casein kinase I isoform epsilon (EC 2.7.11.1)	protein	291	38% helix, 15% strand	P49674
S	Casein kinase I isoform epsilon (EC 2.7.11.1)	protein	286	41% helix, 15% strand	P49674
U	Casein kinase I isoform epsilon (EC 2.7.11.1)	protein	289	38% helix, 16% strand	P49674

Ligands and binding sites

SO4 · Sulfate ion · ion · 12 copies · chains A, C, E, G, I, K, M, O, Q, S, U, W

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

Pockets

20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1021	0.82	0.83	97	empty
2	1120	0.82	0.83	108	empty
3	959	0.77	0.79	102	empty
4	282	0.74	0.87	34	empty
5	405	0.73	0.83	43	empty

Interfaces

23 interfaces between chains.

A–C · 1233 Å² buried · 8 hydrogen bonds · protein-protein
Q–S · 1213 Å² buried · 20 hydrogen bonds · protein-protein
M–O · 1155 Å² buried · 5 hydrogen bonds · protein-protein
E–G · 1149 Å² buried · 12 hydrogen bonds · protein-protein
I–K · 1109 Å² buried · 10 hydrogen bonds · protein-protein

Compared structures

4HOK · crystal structure of apo ck1e · the same entry in another collection · chain W against W, 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 P49674
Elsewhere: RCSB PDB 4HOK · PDBe 4HOK · UniProt P49674

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