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Structure of THR354ASN, GLU355GLN, THR412ASN, ILE414MET, ILE464HIS, and PHE467MET mutant human camkii alpha hub bound to 5-hdc

Analyse Structure of THR354ASN, GLU355GLN, THR412ASN, ILE414MET, ILE464HIS, and… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 7REC
Type: protein
Length: 899 residues
Chains: 7
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: CALCIUM/CALMODULIN-dependent protein kinase type II subunit alpha
UniProt: Q9UQM7
Ligands: 7ZV, NA
Pockets: 14 · best druggability 0.72

Structure

x-ray diffraction · 7 distinct chains · 29% helix, 47% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
G	CALCIUM/CALMODULIN-dependent protein kinase type II subunit alpha	protein	126	29% helix, 48% strand	Q9UQM7
D	CALCIUM/CALMODULIN-dependent protein kinase type II subunit alpha	protein	128	30% helix, 45% strand	Q9UQM7
A	CALCIUM/CALMODULIN-dependent protein kinase type II subunit alpha	protein	132	28% helix, 47% strand	Q9UQM7
B	CALCIUM/CALMODULIN-dependent protein kinase type II subunit alpha	protein	131	28% helix, 46% strand	Q9UQM7
C	CALCIUM/CALMODULIN-dependent protein kinase type II subunit alpha	protein	127	28% helix, 48% strand	Q9UQM7
E	CALCIUM/CALMODULIN-dependent protein kinase type II subunit alpha	protein	125	29% helix, 49% strand	Q9UQM7
F	CALCIUM/CALMODULIN-dependent protein kinase type II subunit alpha	protein	130	30% helix, 46% strand	Q9UQM7

Ligands and binding sites

7ZV · 5-hydroxydiclofenac · ligand · 6 copies · chains G, D, B, C, E, F
NA · Sodium ion · metal · chains D, C

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

Pockets

14 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	453	0.72	0.82	37	7ZV
2	332	0.71	0.84	30	7ZV
3	82	0.70	0.94	17	empty
4	236	0.68	0.85	25	7ZV
5	223	0.68	0.85	29	7ZV

Interfaces

13 interfaces between chains.

E–F · 1122 Å² buried · 19 hydrogen bonds · protein-protein
A–B · 1115 Å² buried · 16 hydrogen bonds · protein-protein
G–D · 1107 Å² buried · 15 hydrogen bonds · protein-protein
B–E · 616 Å² buried · 6 hydrogen bonds · protein-protein
A–F · 585 Å² buried · 4 hydrogen bonds · protein-protein

Compared structures

7REC · Structure of Thr354Asn, Glu355Gln, Thr412Asn, Ile414Met, Ile464His, and Phe467Met mutant… · the same entry in another collection · chain F against F, TM-score 1.00
Q9UQM7 · AlphaFold monomer V2.0 prediction for CALCIUM/CALMODULIN-dependent protein kinase type II… · a predicted model of the same protein · chain C against A, TM-score 0.98

Analyse

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Every structure of UniProt Q9UQM7
Elsewhere: RCSB PDB 7REC · PDBe 7REC · UniProt Q9UQM7

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