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Camkiintide inhibitor complex

Analyse Camkiintide inhibitor complex in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3KL8
Type: protein
Length: 1,366 residues
Chains: 10
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: CALCIUM/CALMODULIN dependent protein kinase II; CALCIUM/CALMODULIN-dependent protein…
UniProt: Q9U6Q0, Q9JI15
Pockets: 20 · best druggability 0.76

Structure

x-ray diffraction · 9 distinct chains · 35% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	CALCIUM/CALMODULIN dependent protein kinase II	protein	256	36% helix, 15% strand	Q9U6Q0
B	CALCIUM/CALMODULIN-dependent protein kinase II inhibitor 1	protein	18	22% helix, 0% strand	Q9JI15
C	CALCIUM/CALMODULIN dependent protein kinase II	protein	256	36% helix, 17% strand	Q9U6Q0
D	CALCIUM/CALMODULIN-dependent protein kinase II inhibitor 1	protein	16	25% helix, 0% strand	Q9JI15
E	CALCIUM/CALMODULIN dependent protein kinase II	protein	256	35% helix, 16% strand	Q9U6Q0
F, H	CALCIUM/CALMODULIN-dependent protein kinase II inhibitor 1	protein	17	24% helix, 0% strand	Q9JI15
G	CALCIUM/CALMODULIN dependent protein kinase II	protein	259	37% helix, 15% strand	Q9U6Q0
I	CALCIUM/CALMODULIN dependent protein kinase II	protein	254	35% helix, 16% strand	Q9U6Q0
J	CALCIUM/CALMODULIN-dependent protein kinase II inhibitor 1	protein	17	24% helix, 0% strand	Q9JI15

Pockets

20 pockets found on a 1 Å grid, 17 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	901	0.76	0.80	90	empty
2	767	0.74	0.79	74	empty
3	376	0.62	0.77	41	empty
4	316	0.62	0.78	35	empty
5	337	0.62	0.78	38	empty

Interfaces

13 interfaces between chains.

F–G · 1088 Å² buried · 13 hydrogen bonds · protein-protein
C–H · 1074 Å² buried · 19 hydrogen bonds · protein-protein
C–G · 485 Å² buried · 5 hydrogen bonds · protein-protein
E–G · 458 Å² buried · 4 hydrogen bonds · protein-protein
A–C · 246 Å² buried · 2 hydrogen bonds · protein-protein

Compared structures

3KL8 · CaMKIINtide Inhibitor Complex · the same entry in another collection · chain J against J, TM-score 1.00
Q9JI15 · AlphaFold monomer V2.0 prediction for CALCIUM/CALMODULIN-dependent protein kinase II… · a predicted model of the same protein · chain J against A, TM-score 0.30

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 Q9U6Q0
Every structure of UniProt Q9JI15
Elsewhere: RCSB PDB 3KL8 · PDBe 3KL8 · UniProt Q9U6Q0 · UniProt Q9JI15

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