MolNFT v1 · #145386 · protein

Human CAMKK2 with GSK650393

6CMJ · CALCIUM/CALMODULIN-dependent protein kinase kinase 2: “Human CAMKK2 with GSK650393”. X-ray diffraction, 1 ligand (F6J), 6 pockets (best druggability 0.71). MolNFT v1 #145386 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 6CMJ
Type: protein
Length: 575 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: CALCIUM/CALMODULIN-dependent protein kinase kinase 2
EC: 2.7.11.17
UniProt: Q96RR4
Ligands: F6J
Pockets: 6 · best druggability 0.71

Structure

x-ray diffraction · 2 distinct chains · 36% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	CALCIUM/CALMODULIN-dependent protein kinase kinase 2 (EC 2.7.11.17)	protein	288	36% helix, 19% strand	Q96RR4
B	CALCIUM/CALMODULIN-dependent protein kinase kinase 2 (EC 2.7.11.17)	protein	287	36% helix, 19% strand	Q96RR4

Ligands and binding sites

F6J · 2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid · ligand · 2 copies · chains A, B
FMT · Formic acid · additive · 6 copies · chains A, B
EDO · 1,2-ethanediol · additive · 3 copies · chains A, B

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	219	0.71	0.86	25	F6J
2	207	0.67	0.85	27	F6J
3	353	0.60	0.77	59	empty
4	97	0.38	0.76	19	empty
5	95	0.34	0.74	16	empty

Interfaces

1 interface between chains.

A–B · 489 Å² buried · 1 hydrogen bond · protein-protein

Modifications

Observed in the structure: 6 modified (phosphorylation).

Compared structures

6CMJ · Human CAMKK2 with GSK650393 · the same entry in another collection · chain A against A, TM-score 1.00
Q96RR4 · AlphaFold monomer V2.0 prediction for CALCIUM/CALMODULIN-dependent protein kinase kinase… · a predicted model of the same protein · chain B 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 Q96RR4
Elsewhere: RCSB PDB 6CMJ · PDBe 6CMJ · UniProt Q96RR4

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