3O5N: PDB entry 3O5N

Tetrahydroquinoline carboxylates are potent inhibitors of the Shank PDZ domain, a putative target in autism disorders. Determined by X-ray diffraction at 1.83 Å resolution. Released 15 Jun 2011.

Method: X-ray diffraction
Resolution: 1.83 Å
Organism: Mus musculus
Chains: 8
Atoms: 6,346
Mol. weight: 97.95 kDa
Ligands: BR0
Released: 15 Jun 2011

Explore 3O5N in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

3O5N contains 21 α-helices and 59 β-strands across 8 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: 3 helices, 6 β-strands

Element	Residues	Length	Sheet
β-strand	639-649	11	1
β-strand	658-661	4	1
β-strand	683-687	5	1
α-helix	693-696	4
α-helix	702	1
β-strand	703-707	5	1
β-strand	710-711	2	1
α-helix	718-726	9
β-strand	730-740	11	1

Chain B: 3 helices, 8 β-strands

Element	Residues	Length	Sheet
β-strand	639-649	11	1
β-strand	658-662	5	1
β-strand	675	1	2
β-strand	678	1	2
β-strand	682-687	6	1
α-helix	693-695	3
α-helix	702	1
β-strand	703-707	5	1
β-strand	710-711	2	1
α-helix	717-725	9
β-strand	730-740	11	1

Chain C: 3 helices, 9 β-strands

Element	Residues	Length	Sheet
β-strand	638-649	12	3
β-strand	658-660	3	4
β-strand	675	1	5
β-strand	678	1	5
β-strand	683	1	3
β-strand	684-687	4	4
α-helix	692-695	4
α-helix	702	1
β-strand	703-707	5	3
β-strand	710-711	2	3
α-helix	717-727	11
β-strand	730-740	11	3

Chain D: 3 helices, 6 β-strands

Element	Residues	Length	Sheet
β-strand	641-649	9	6
β-strand	660-661	2	6
β-strand	683-684	2	6
α-helix	692-696	5
α-helix	702	1
β-strand	703-707	5	6
β-strand	710-711	2	6
α-helix	717-727	11
β-strand	730-738	9	6

Chain E: 3 helices, 7 β-strands

Element	Residues	Length	Sheet
β-strand	641-649	9	7
β-strand	658-659	2	8
β-strand	683	1	7
β-strand	686-687	2	8
α-helix	692-696	5
α-helix	702	1
β-strand	703-707	5	7
β-strand	710-711	2	7
α-helix	717-724	8
β-strand	730-738	9	7

Chain F: 2 helices, 8 β-strands

Element	Residues	Length	Sheet
β-strand	640-649	10	9
β-strand	658-661	4	9
β-strand	675	1	10
β-strand	678	1	10
β-strand	683-687	5	9
α-helix	692-695	4
β-strand	703-707	5	9
β-strand	710-711	2	9
α-helix	717-723	7
β-strand	730-739	10	9

Chain G: 2 helices, 7 β-strands

Element	Residues	Length	Sheet
β-strand	639-649	11	3
β-strand	658-660	3	11
β-strand	683	1	3
β-strand	684-687	4	11
α-helix	692-696	5
β-strand	703-707	5	3
β-strand	710-711	2	3
α-helix	717-725	9
β-strand	730-740	11	3

Chain H: 2 helices, 8 β-strands

Element	Residues	Length	Sheet
β-strand	641-649	9	12
β-strand	659	1	13
β-strand	683	1	14
β-strand	686	1	13
α-helix	692-695	4
β-strand	703	1	14
β-strand	706-707	2	12
β-strand	710-711	2	12
α-helix	717-725	9
β-strand	730-738	9	12

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
SH3 and multiple ankyrin repeat domains protein 3	A, B, C, D, E, F, G, H	protein	112	Mus musculus	Q4ACU6 (AlphaFold model)

Sequence of entity 1 (A, B, C, D, E, F, G, H), FASTA

>3O5N_1 SH3 and multiple ankyrin repeat domains protein 3 (chains A, B, C, D, E, F, G, H)
GAASSDYVIDDKVAILQKRDHEGFGFVLRGAKAETPIEEFTPTPAFPALQYLESVDVEGV
AWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVTRKPEE

Ligands and cofactors

ID	Name	Formula	Copies
BR0	(3aS,4R,9bR)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarbo…	C14 H12 N2 O6	1

Primary citation

Discovery, structure-activity relationship studies, and crystal structure of nonpeptide inhibitors bound to the shank3 PDZ domain. Saupe, J., Roske, Y., Schillinger, C. et al. ChemMedChem (2011) 6:1411-1422. DOI 10.1002/cmdc.201100094 · PubMed

Other PDB entries of the same protein (UniProt Q4ACU6 (AlphaFold model), which also has an AlphaFold model), best resolution first:

32CR 1.98 Å, SHANK3 PDZ (570-664) in complex with an internal PDZ binding motif (843-864) in Densin-180
5IZU 2.49 Å, A new binding site outside the canonical PDZ domain determines the specific interaction…
9KSQ 2.79 Å, Crystal Structure of the mouse Shank3 SAM domain
6KYK 2.82 Å, Crystal structure of Shank3 NTD-ANK mutant in complex with Rap1
6KYH 3.3 Å, Crystal structure of Shank3 NTD-ANK A42K mutant in complex with HRas

Browse structure collections

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