3O57: Catalytic domain of human phosphodiesterase 4b2b

Catalytic domain of human phosphodiesterase 4b2b in complex with a 5-heterocycle pyrazolopyridine inhibitor. Determined by X-ray diffraction at 2.0 Å resolution. Released 3 Aug 2011.

Method: X-ray diffraction
Resolution: 2.0 Å
Organism: Homo sapiens
Chains: 1
Atoms: 3,069
Mol. weight: 41.51 kDa
Ligands: ZG2, ARS, MG, ZN
Released: 3 Aug 2011

Explore 3O57 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

3O57 contains 25 α-helices and 2 β-strands across 1 chain. 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: 25 helices, 2 β-strands

Element	Residues	Length	Sheet
α-helix	160-170	11
α-helix	180-186	7
α-helix	191-202	12
α-helix	205-208	4
α-helix	213-225	13
α-helix	236-249	14
α-helix	253-255	3
α-helix	261-273	13
α-helix	283-288	6
α-helix	292-296	5
α-helix	302-313	12
α-helix	314-316	3
α-helix	318-320	3
α-helix	328-343	16
α-helix	347-349	3
α-helix	350-362	13
β-strand	366	1	1
β-strand	372	1	1
α-helix	377-392	16
α-helix	395-397	3
α-helix	400-423	24
α-helix	426-429	4
α-helix	430-432	3
α-helix	439-446	8
α-helix	447-451	5
α-helix	452-462	11
α-helix	467-482	16

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
cAMP-specific 3',5'-cyclic phosphodiesterase 4B	A	protein	353	Homo sapiens	Q07343 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>3O57_1 cAMP-specific 3',5'-cyclic phosphodiesterase 4B (chains A)
MSISRFGVNTENEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFR
ISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFA
AAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHCDIFMNLTKKQ
RQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHC
ADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYI
VHPLWETWADLVQPDAQDILDTLEDNRNWYQAMIPQAPAPPLDEQNRDCQGLM

Ligands and cofactors

ID	Name	Formula	Copies
ZG2	5-[5-benzyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-oxazol-2-yl]-1-ethyl-N-(tetrah…	C29 H34 N6 O3	1
ARS	Arsenic	As	3
MG	Magnesium ion	Mg	1
ZN	Zinc ion	Zn	1

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

Primary citation

Pyrazolopyridines as potent PDE4B inhibitors: 5-heterocycle SAR. Mitchell, C.J., Ballantine, S.P., Coe, D.M. et al. Bioorg Med Chem Lett (2010) 20:5803-5806. DOI 10.1016/j.bmcl.2010.07.136 · PubMed

Other PDB entries of the same protein (UniProt Q07343 (AlphaFold model), which also has an AlphaFold model), best resolution first:

4KP6 1.5 Å, Crystal structure of human phosphodiesterase 4B (PDE4B) in complex with a…
2CHM 1.6 Å, Crystal structure of N2 substituted pyrazolo pyrimidinones - a flipped binding mode in…
5OHJ 1.6 Å, Human phosphodiesterase 4B catalytic domain in complex with a pyrrolidinyl inhibitor.
3FRG 1.7 Å, Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with a Quinoline Inhibitor
6BOJ 1.7 Å, Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004
3D3P 1.75 Å, Crystal structure of PDE4B catalytic domain in complex with a pyrazolopyridine inhibitor
3GWT 1.75 Å, Catalytic domain of human phosphodiesterase 4B2B in complex with a quinoline inhibitor
1F0J 1.77 Å, Catalytic domain of human phosphodiesterase 4B2B
5K6J 1.86 Å, Human Phospodiesterase 4B in complex with pyridyloxy-benzoxaborole based inhibitor
8OEG 1.89 Å, PDE4B bound to MAPI compound 92a
4MYQ 1.9 Å, Selective Inhibition of the Catalytic Domain Of Human Phosphodiesterase 4B With A-33
1XM6 1.92 Å, Catalytic Domain Of Human Phosphodiesterase 4B In Complex With (R)-Mesopram

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