MolNFT v1 · #95131 · protein

Crystal structure of TGCDPK1 with inhibitor bound

4IH8 · Calmodulin-domain protein kinase 1: “Crystal structure of TGCDPK1 with inhibitor bound”. X-ray diffraction, 1 ligand (B43), 6 pockets (best druggability 0.76). MolNFT v1 #95131 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 4IH8
Type: protein
Length: 433 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Calmodulin-domain protein kinase 1
EC: 2.7.11.17
UniProt: Q9BJF5
Ligands: B43
Pockets: 6 · best druggability 0.76

Structure

x-ray diffraction · 1 distinct chain · 53% helix, 12% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Calmodulin-domain protein kinase 1 (EC 2.7.11.17)	protein	433	53% helix, 12% strand	Q9BJF5

Ligands and binding sites

B43 · 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane · ligand · chains A

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

Pockets

6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	554	0.76	0.83	67	B43
2	59	0.68	0.96	14	empty
3	145	0.56	0.82	21	empty
4	284	0.48	0.72	45	empty
5	87	0.37	0.76	16	empty

Compared structures

4IH8 · Crystal structure of TgCDPK1 with inhibitor bound · 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 Q9BJF5
Elsewhere: RCSB PDB 4IH8 · PDBe 4IH8 · UniProt Q9BJF5

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