MolNFT v1 · #127259 · protein

Crystal structure of human MPS1 (ttk) in complex with cpd-5

5MRB · Dual specificity protein kinase ttk: “Crystal structure of human MPS1 (ttk) in complex with cpd-5”. X-ray diffraction, 2 ligands (C5N, CL), 3 pockets (best druggability 0.67). MolNFT v1 #127259 on GenesisL1: 3D structure, binding…

PDB: 5MRB
Type: protein
Length: 264 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Dual specificity protein kinase ttk
EC: 2.7.12.1
UniProt: P33981
Ligands: C5N, CL
Pockets: 3 · best druggability 0.67

Structure

x-ray diffraction · 1 distinct chain · 36% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Dual specificity protein kinase ttk (EC 2.7.12.1)	protein	264	36% helix, 21% strand	P33981

Ligands and binding sites

C5N · ~{N}-(2,6-diethylphenyl)-8-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide · ligand · chains A
CL · Chloride ion · ion · chains A
EDO · 1,2-ethanediol · additive · 12 copies · chains A

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

Pockets

3 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	428	0.67	0.80	41	C5N
2	59	0.32	0.76	12	empty
3	52	0.26	0.74	16	empty

Compared structures

5MRB · Crystal structure of human Mps1 (TTK) in complex with Cpd-5 · 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 P33981
Elsewhere: RCSB PDB 5MRB · PDBe 5MRB · UniProt P33981

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