MolNFT v1 · #171101 · protein

CLK1 V324A mutant bound with benzothiazole TG003 (cpd 2)

6YTD · Dual specificity protein kinase CLK1: “CLK1 V324A mutant bound with benzothiazole TG003 (cpd 2)”. X-ray diffraction, 1 ligand (EAE), 2 pockets (best druggability 0.72). MolNFT v1 #171101 on GenesisL1: 3D structure, binding sites and…

PDB: 6YTD
Type: protein
Length: 339 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Dual specificity protein kinase CLK1
EC: 2.7.12.1
UniProt: P49759
Ligands: EAE
Pockets: 2 · best druggability 0.72

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Dual specificity protein kinase CLK1 (EC 2.7.12.1)	protein	339	39% helix, 21% strand	P49759

Ligands and binding sites

EAE · (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one · 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	476	0.72	0.81	50	EAE
2	58	0.32	0.76	16	empty

Compared structures

6YTD · CLK1 V324A mutant bound with benzothiazole Tg003 (Cpd 2) · the same entry in another collection · chain A against A, TM-score 1.00
P49759 · AlphaFold monomer V2.0 prediction for dual specificity protein kinase CLK1 (P49759) · a predicted model of the same protein · chain A against A, TM-score 0.98

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 P49759
Elsewhere: RCSB PDB 6YTD · PDBe 6YTD · UniProt P49759

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