8A3Q: Human Plasma Kallekrein

Human Plasma Kallekrein in complex with 14W. Determined by X-ray diffraction at 1.8 Å resolution. Released 2 Nov 2022.

Method: X-ray diffraction
Resolution: 1.8 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,034
Mol. weight: 30.27 kDa
Ligands: A1J3F, NAG
Released: 2 Nov 2022

Explore 8A3Q in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

8A3Q contains 9 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 A: 9 helices, 22 β-strands

Element	Residues	Length	Sheet
β-strand	17	1	1
β-strand	20-21	2	2
β-strand	30-36	7	3
β-strand	38B-46	9	3
β-strand	51-54	4	3
α-helix	56-59	4
β-strand	65D-68	5	3
β-strand	72	1	4
α-helix	73-75	3
β-strand	83	1	3
β-strand	85-90	6	3
β-strand	104-108	5	3
α-helix	120-121	2
β-strand	122	1	2
α-helix	123	1
α-helix	126-130	5
β-strand	135-140	6	2
β-strand	143	1	5
β-strand	151	1	5
β-strand	154	1	4
β-strand	156-159	4	2
β-strand	162-163	2	2
α-helix	165-171	7
β-strand	180-183	4	2
β-strand	189	1	1
β-strand	198-203	6	2
β-strand	208B-215	10	2
α-helix	225	1
β-strand	226-230	5	2
α-helix	231-234	4
α-helix	235-242	8

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Plasma kallikrein	A	protein	263	Homo sapiens	P03952 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>8A3Q_1 Plasma kallikrein (chains A)
NTGDNSVSTTKTSTRIVGGTNSSWGEWPWQVSLQVKLTAQRHLCGGSLIGHQWVLTAAHC
FDGLPLQDVWRIYSGILNLSDITKDTPFSQIKEIIIHQNYKVSEGNHDIALIKLQAPLNY
TEFQKPISLPSKGDTSTIYTNCWVTGWGFSKEKGEIQNILQKVNIPLVTNEECQKRYQDY
KITQRMVCAGYKEGGKDACKGDSGGPLVCKHNGMWRLVGITSWGEGCARREQPGVYTKVA
EYMDWILEKTQSSDGKAQMQSPA

Ligands and cofactors

ID	Name	Formula	Copies
A1J3F	N-[(3-fluoranyl-4-methoxy-pyridin-2-yl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxid…	C26 H26 F N5 O4	1
NAG	2-acetamido-2-deoxy-beta-D-glucopyranose	C8 H15 N O6	1

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

Primary citation

Sebetralstat (KVD900): A Potent and Selective Small Molecule Plasma Kallikrein Inhibitor Featuring a Novel P1 Group as a Potential Oral On-Demand Treatment for Hereditary Angioedema. Davie, R.L., Edwards, H.J., Evans, D.M. et al. J Med Chem (2022) 65:13629-13644. DOI 10.1021/acs.jmedchem.2c00921 · 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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