7N7X: BCX7353(ORLADEYO)

Crystal structure of BCX7353(ORLADEYO) in complex with human plasma kallikrein serine protease domain at 2.1 angstrom resolution. Determined by X-ray diffraction at 2.1 Å resolution. Released 15 Sept 2021.

Method: X-ray diffraction
Resolution: 2.1 Å
Organism: Homo sapiens
Chains: 1
Atoms: 1,961
Mol. weight: 27.33 kDa
Ligands: 0RI, PO4
Released: 15 Sept 2021

Explore 7N7X in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

7N7X contains 8 α-helices and 22 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 AAA: 8 helices, 22 β-strands

Element	Residues	Length	Sheet
β-strand	2	1	1
β-strand	5-6	2	2
β-strand	15-21	7	3
β-strand	25-35	11	3
β-strand	38-41	4	3
α-helix	43-46	4
β-strand	55-58	4	3
β-strand	63	1	4
α-helix	64-66	3
β-strand	74	1	3
β-strand	76-81	6	3
β-strand	95-99	5	3
α-helix	102-105	4
β-strand	106	1	5
β-strand	109	1	5
α-helix	111-112	2
β-strand	113	1	2
β-strand	204-208	5	2
β-strand	221	1	4
α-helix	222	1
β-strand	223-226	4	2
β-strand	229-230	2	2
α-helix	232-238	7
β-strand	248-251	4	2
β-strand	259	1	1
β-strand	268-273	6	2
β-strand	276-285	10	2
β-strand	296-300	5	2
α-helix	301-304	4
α-helix	305-312	8

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Plasma kallikrein light chain	AAA	protein	236	Homo sapiens	P03952 (AlphaFold model)

Sequence of entity 1 (AAA), FASTA

>7N7X_1 Plasma kallikrein light chain (chains AAA)
IVGGTESSWGEWPWQVSLQVKLTAQRHLCGGSLIGHQWVLTAAHCFDGLPLQDVWRIYSG
ILELSDITKDTPFSQIKEIIIHQNYKVSEGNHDIALIKLQAPLEYTEFQKPISLPSKGDT
STIYTNCWVTGWGFSKEKGEIQNILQKVNIPLVTNEECQKRYQDYKITQRMVCAGYKEGG
KDACKGDSGGPLVCKHNGMWRLVGITSWGEGCARREQPGVYTKVAEYMDWILEKTQ

Ligands and cofactors

ID	Name	Formula	Copies
0RI	Orladeyo	C30 H26 F4 N6 O	1
PO4	Phosphate ion	O4 P	1

Primary citation

Berotralstat (BCX7353): Structure-Guided Design of a Potent, Selective, and Oral Plasma Kallikrein Inhibitor to Prevent Attacks of Hereditary Angioedema (HAE). Kotian, P.L., Wu, M., Vadlakonda, S. et al. J Med Chem (2021) 64:12453-12468. DOI 10.1021/acs.jmedchem.1c00511 · PubMed

Other PDB entries of the same protein (UniProt P03952 (AlphaFold model), which also has an AlphaFold model), best resolution first:

6I44 1.36 Å, Allosteric activation of human prekallikrein by apple domain disc rotation
2ANY 1.4 Å, Expression, Crystallization and the Three-dimensional Structure of the Catalytic Domain…
5TJX 1.41 Å, Structure of human plasma kallikrein
6T7P 1.42 Å, human plasmakallikrein protease domain in complex with active site directed inhibitor
5F8Z 1.5 Å, The crystal structure of human Plasma Kallikrein in complex with its peptide inhibitor…
5F8X 1.55 Å, The crystal structure of human plasma kallikrein in complex with its peptide inhibitor…
10LR 1.58 Å, N-Alkyl & N-Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy…
10MW 1.62 Å, N-Alkyl & N-Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy…
10MV 1.66 Å, N-Alkyl & N-Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy…
6O1S 1.7 Å, Structure of human plasma kallikrein protease domain with inhibitor
10QS 1.73 Å, N-Alkyl & N-Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy…
5F8T 1.75 Å, The crystal structure of human Plasma Kallikrein in complex with its peptide inhibitor…

Browse structure collections

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