1PW6: Low Micromolar Small Molecule Inhibitor of IL-2

Low Micromolar Small Molecule Inhibitor of IL-2. Determined by X-ray diffraction at 2.6 Å resolution. Released 13 Jan 2004.

Method: X-ray diffraction
Resolution: 2.6 Å
Organism: Homo sapiens
Chains: 2
Atoms: 2,109
Mol. weight: 32.04 kDa
Ligands: FRB
Released: 13 Jan 2004

Explore 1PW6 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

1PW6 contains 17 α-helices and 8 β-strands across 2 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: 7 helices, 4 β-strands

Element	Residues	Length	Sheet
α-helix	7-29	23
α-helix	36-39	4
β-strand	44	1	1
β-strand	47	1	2
α-helix	53-56	4
α-helix	57-60	4
α-helix	63-71	9
α-helix	82-97	16
β-strand	107	1	2
β-strand	112	1	1
α-helix	114-130	17

Chain B: 10 helices, 4 β-strands

Element	Residues	Length	Sheet
α-helix	8-28	21
α-helix	36-39	4
β-strand	44	1	3
α-helix	45-46	2
β-strand	47	1	4
α-helix	53-55	3
α-helix	56-60	5
α-helix	63-72	10
α-helix	82-97	16
α-helix	104-106	3
β-strand	107	1	4
α-helix	108	1
β-strand	112	1	3
α-helix	114-131	18

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Interleukin-2	A, B	protein	133	Homo sapiens	P60568 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>1PW6_1 Interleukin-2 (chains A, B)
APTSSSTKKTQLQLEHLLLDLQMILNGINNYKNPKLTRMLTFKFYMPKKATELKHLQCLE
EELKPLEEVLNLAQSKNFHLRPRDLISNINVIVLELKGSETTFMCEYADETATIVEFLNR
WITFCQSIISTLT

Ligands and cofactors

ID	Name	Formula	Copies
FRB	2-cyclohexyl-N-(2-{4-[5-(2,3-dichloro-phenyl)-2H-pyrazol-3-yl]-piperidin-1-yl}-…	C25 H33 Cl2 N7 O2	2

Water and common crystallization additives (SO4) are not listed.

Primary citation

Potent small-molecule binding to a dynamic hot spot on IL-2. Thanos, C.D., Randal, M., Wells, J.A. J Am Chem Soc (2003) 125:15280-15281. DOI 10.1021/ja0382617 · PubMed

Other PDB entries of the same protein (UniProt P60568 (AlphaFold model), which also has an AlphaFold model), best resolution first:

8SOZ 1.64 Å, Structure of the complex formed by human interleukin-2 and scFv 602
8SOW 1.71 Å, Structure of the complex formed by human interleukin-2 and scFv F10
7M2G 1.79 Å, INTERLEUKIN-2 (human) mutant P65K, C125S
4NEJ 1.92 Å, Small molecular fragment bound to crystal contact interface of Interleukin-2
4NEM 1.93 Å, Small molecular fragment bound to crystal contact interface of Interleukin-2
1M48 1.95 Å, Crystal Structure of Human IL-2 Complexed with (R)-N-[2-[1-(Aminoiminomethyl)-3-piperidin…
5LQB 1.95 Å, Complex structure of human IL2 mutant, Proleukin, with Fab fragment of NARA1 antibody
1M47 1.99 Å, Crystal Structure of Human Interleukin-2
1M49 2.0 Å, Crystal Structure of Human Interleukin-2 Complexed with SP-1985
1M4B 2.15 Å, Crystal Structure of Human Interleukin-2 K43C Covalently Modified at C43 with…
1M4A 2.18 Å, Crystal Structure of Human Interleukin-2 Y31C Covalently Modified at C31 with…
1NBP 2.2 Å, Crystal Structure Of Human Interleukin-2 Y31C Covalently Modified At C31 With…

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