7OAL: Pseudokinase CASK

Crystal structure of pseudokinase CASK in complex with compound 25. Determined by X-ray diffraction at 2.17 Å resolution. Released 19 May 2021.

Method: X-ray diffraction
Resolution: 2.17 Å
Organism: Homo sapiens
Chains: 4
Atoms: 10,048
Mol. weight: 161.39 kDa
Ligands: V62
Released: 19 May 2021

Explore 7OAL in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

7OAL contains 80 α-helices and 52 β-strands across 4 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 20 helices, 13 β-strands

Element	Residues	Length	Sheet
α-helix	8-11	4
β-strand	12-21	10	1
β-strand	24-31	8	1
β-strand	37-44	8	1
α-helix	45-48	4
α-helix	56-68	13
β-strand	74	1	2
α-helix	75-76	2
β-strand	77-83	7	1
β-strand	86-92	7	1
α-helix	93	1
β-strand	98	1	2
α-helix	99-108	10
α-helix	115-134	20
β-strand	137-138	2	3
α-helix	144-146	3
β-strand	147-149	3	2
α-helix	156-157	2
β-strand	158-160	3	2
β-strand	167-168	2	3
β-strand	175	1	4
α-helix	183-185	3
α-helix	188-191	4
β-strand	196	1	4
α-helix	199-214	16
α-helix	223-232	10
α-helix	239-242	4
α-helix	247-256	10
α-helix	265-266	2
α-helix	267-270	4
α-helix	274-277	4
α-helix	279-282	4
α-helix	289-302	14

Chain B: 20 helices, 13 β-strands

Element	Residues	Length	Sheet
α-helix	8-11	4
β-strand	12-20	9	5
β-strand	24-31	8	5
β-strand	37-44	8	5
α-helix	45-48	4
α-helix	56-68	13
β-strand	74	1	6
α-helix	75-76	2
β-strand	77-83	7	5
β-strand	86-92	7	5
α-helix	93	1
β-strand	98	1	6
α-helix	99-108	10
α-helix	115-134	20
β-strand	137-138	2	7
α-helix	144-146	3
β-strand	147-149	3	6
α-helix	156-157	2
β-strand	158-160	3	6
β-strand	167-168	2	7
β-strand	175	1	8
α-helix	183-185	3
α-helix	188-191	4
β-strand	196	1	8
α-helix	199-214	16
α-helix	223-232	10
α-helix	239-242	4
α-helix	247-256	10
α-helix	265-266	2
α-helix	267-272	6
α-helix	274-277	4
α-helix	279-282	4
α-helix	289-302	14

Chain C: 20 helices, 13 β-strands

Element	Residues	Length	Sheet
α-helix	8-11	4
β-strand	12-21	10	9
β-strand	24-31	8	9
β-strand	37-44	8	9
α-helix	45-49	5
α-helix	56-68	13
β-strand	74	1	10
α-helix	75-76	2
β-strand	77-83	7	9
β-strand	86-92	7	9
α-helix	93	1
β-strand	98	1	10
α-helix	99-108	10
α-helix	115-134	20
β-strand	137-138	2	11
α-helix	144-146	3
β-strand	147-149	3	10
α-helix	156-157	2
β-strand	158-160	3	10
β-strand	167-168	2	11
β-strand	175	1	12
α-helix	183-185	3
α-helix	188-191	4
β-strand	196	1	12
α-helix	199-214	16
α-helix	223-232	10
α-helix	239-242	4
α-helix	247-256	10
α-helix	265-266	2
α-helix	267-272	6
α-helix	274-277	4
α-helix	279-282	4
α-helix	289-302	14

Chain D: 20 helices, 13 β-strands

Element	Residues	Length	Sheet
α-helix	8-11	4
β-strand	12-21	10	13
β-strand	24-31	8	13
β-strand	37-44	8	13
α-helix	45-48	4
α-helix	56-68	13
β-strand	74	1	14
α-helix	75-76	2
β-strand	77-83	7	13
β-strand	86-92	7	13
α-helix	93	1
β-strand	98	1	14
α-helix	99-108	10
α-helix	115-134	20
β-strand	137-138	2	15
α-helix	144-146	3
β-strand	147-149	3	14
α-helix	156-157	2
β-strand	158-160	3	14
β-strand	167-168	2	15
β-strand	175	1	16
α-helix	183-185	3
α-helix	188-191	4
β-strand	196	1	16
α-helix	199-214	16
α-helix	223-232	10
α-helix	239-242	4
α-helix	247-256	10
α-helix	265-266	2
α-helix	267-272	6
α-helix	274-277	4
α-helix	279-282	4
α-helix	289-302	14

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Peripheral plasma membrane protein CASK	A, B, C, D	protein	353	Homo sapiens	O14936 (AlphaFold model)

Sequence of entity 1 (A, B, C, D), FASTA

>7OAL_1 Peripheral plasma membrane protein CASK (chains A, B, C, D)
SMGSPGISGGGGGIRTMADDDVLFEDVYELCEVIGKGPFSVVRRCINRETGQQFAVKIVD
VAKFTSSPGLSTEDLKREASICHMLKHPHIVELLETYSSDGMLYMVFEFMDGADLCFEIV
KRADAGFVYSEAVASHYMRQILEALRYCHDNNIIHRDVKPHCVLLASKENSAPVKLGGFG
VAIQLGESGLVAGGRVGTPHFMAPEVVKREPYGKPVDVWGCGVILFILLSGCLPFYGTKE
RLFEGIIKGKYKMNPRQWSHISESAKDLVRRMLMLDPAERITVYEALNHPWLKERDRYAY
KIHLPETVEQLRKFNARRKLKGAVLAAVSSHKFNSFYGDPPEELPDFSEDPTS

Ligands and cofactors

ID	Name	Formula	Copies
V62	2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclohexylamino)-N-[3-(2-…	C25 H32 Br2 N6 O3	4

Water and common crystallization additives (EDO) are not listed.

Primary citation

Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase. Russ, N., Schroder, M., Berger, B.T. et al. J Med Chem (2021) 64:14358-14376. DOI 10.1021/acs.jmedchem.1c00845 · PubMed

Other PDB entries of the same protein (UniProt O14936 (AlphaFold model), which also has an AlphaFold model), best resolution first:

1KGD 1.31 Å, Crystal Structure of the Guanylate Kinase-like Domain of Human CASK
9M6G 1.7 Å, the crystal structure of the Ca2+/CaM-CASK-CaMK-Mint1-CID complex
9KYS 1.76 Å, the Ca2+/CaM-CASK-ARD complex
9M5Y 1.8 Å, the crystal structure of the Ca2+/CaM-CASK-CaMK complex
3C0I 1.85 Å, CASK CaM-Kinase Domain- 3'-AMP complex, P212121 form
6NH9 1.85 Å, Crystal structure of a human calcium/calmodulin dependent serine protein kinase (CASK)…
6NID 1.86 Å, Crystal structure of a human calcium/calmodulin dependent serine protein kinase (CASK)…
1KWA 1.93 Å, Human cask/lin-2 PDZ domain
7OAJ 1.93 Å, Crystal structure of pseudokinase CASK in complex with compound 7
3MFR 2.0 Å, CASK-4M CaM Kinase Domain, native
3MFS 2.1 Å, CASK-4M CaM Kinase Domain, AMPPNP
3C0G 2.19 Å, CASK CaM-Kinase Domain- 3'-AMP complex, P1 form

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