4LGE: ClAP1 BIR3

Crystal structure of clAP1 BIR3 bound to T3261256. Determined by X-ray diffraction at 1.55 Å resolution. Released 28 Aug 2013.

Method: X-ray diffraction
Resolution: 1.55 Å
Organism: Homo sapiens
Chains: 2
Atoms: 1,854
Mol. weight: 27.8 kDa
Ligands: ZN, 1Y0
Released: 28 Aug 2013

Explore 4LGE in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

4LGE contains 13 α-helices and 6 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: 6 helices, 3 β-strands

Element	Residues	Length	Sheet
α-helix	258-260	3
α-helix	263-268	6
α-helix	281-286	6
β-strand	289-291	3	1
β-strand	298-300	3	1
β-strand	306-307	2	1
α-helix	316-323	8
α-helix	328-334	7
α-helix	336-342	7

Chain B: 7 helices, 3 β-strands

Element	Residues	Length	Sheet
α-helix	258-260	3
α-helix	263-268	6
α-helix	269-272	4
α-helix	281-286	6
β-strand	289-291	3	2
β-strand	298-300	3	2
β-strand	306-307	2	2
α-helix	316-323	8
α-helix	328-334	7
α-helix	336-344	9

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Baculoviral IAP repeat-containing protein 2	A, B	protein	115	Homo sapiens	Q13490 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>4LGE_1 Baculoviral IAP repeat-containing protein 2 (chains A, B)
MGSSHHHHHHSSGENLYFQGGSSISNLSMQTHAARMRTFMYWPSSVPVQPEQLASAGFYY
VGRNDDVKCFCCDGGLRCWESGDDPWVEHAKWFPRCEFLIRMKGQEFVDEIQGRY

Ligands and cofactors

ID	Name	Formula	Copies
ZN	Zinc ion	Zn	2
1Y0	(4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3…	C30 H43 N5 O4	2

Primary citation

Design, stereoselective synthesis, and biological evaluation of novel tri-cyclic compounds as inhibitor of apoptosis proteins (IAP) antagonists. Asano, M., Hashimoto, K., Saito, B. et al. Bioorg Med Chem (2013) 21:5725-5737. DOI 10.1016/j.bmc.2013.07.020 · PubMed

Other PDB entries of the same protein (UniProt Q13490 (AlphaFold model), which also has an AlphaFold model), best resolution first:

4HY4 1.25 Å, Crystal structure of cIAP1 BIR3 bound to T3170284
7QGJ 1.3 Å, Apo structure of BIR2 Domain of BIRC2
3D9T 1.5 Å, CIAP1-BIR3 in complex with N-terminal peptide from Caspase-9 (ATPFQE)
8DSF 1.5 Å, Structure of cIAP1 with BCCov
4KMN 1.52 Å, Structure of cIAP1-BIR3 and inhibitor
6HPR 1.7 Å, Crystal structure of cIAP1 RING domain bound to UbcH5B-Ub and a non-covalent Ub
7TRL 1.74 Å, Crystal structure of human BIRC2 BIR3 domain in complex with histone H3
4HY5 1.75 Å, Crystal structure of cIAP1 BIR3 bound to T3256336
3UW4 1.79 Å, Crystal structure of cIAP1 BIR3 bound to GDC0152
4MU7 1.79 Å, Crystal structure of cIAP1 BIR3 bound to T3450325
5M6N 1.8 Å, Small Molecule inhibitors of IAP
9N23 1.8 Å, Crystal structure of cIAP1-BIR3 with XB2 series SMAC mimetic ligand

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