6T7P: Human plasmakallikrein protease domain

human plasmakallikrein protease domain in complex with active site directed inhibitor. Determined by X-ray diffraction at 1.42 Å resolution. Released 8 Jul 2020.

Method: X-ray diffraction
Resolution: 1.42 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,447
Mol. weight: 28.92 kDa
Ligands: MU8, PO4, GSH
Released: 8 Jul 2020

Explore 6T7P in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

6T7P contains 10 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: 10 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	38C-48	11	3
β-strand	51-54	4	3
α-helix	56-59	4
β-strand	65A-67	4	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	111-114	4
β-strand	115	1	5
β-strand	118	1	5
α-helix	120-121	2
β-strand	122	1	2
α-helix	123	1
α-helix	130-132	3
β-strand	136-140	5	2
β-strand	154	1	4
α-helix	155	1
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	206-215	10	2
β-strand	226-230	5	2
α-helix	231-234	4
α-helix	235-241	7

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Plasma kallikrein	A	protein	242	Homo sapiens	P03952 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>6T7P_1 Plasma kallikrein (chains A)
IVGGTNSSWGEWPWQVSLQVKLTAQRHLCGGSLIGHQWVLTAAHCFDGLPLQDVWRIYSG
ILNLSDITKDTPFSQIKEIIIHQNYKVSEGNHDIALIKLQAPLNYTEFQKPICLPSKGDT
STIYTNCWVTGWGFSKEKGEIQNILQKVNIPLVTNEECQKRYQDYKITQRMVCAGYKEGG
KDACKGDSGGPLVCKHNGMWRLVGITSWGEGCARREQPGVYTKVAEYMDWILEKTQSSDG
KA

Ligands and cofactors

ID	Name	Formula	Copies
MU8	(2~{S},4~{R})-1-[[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-6-yl]carbonyl]-~{N}…	C26 H24 Cl N3 O3	1
PO4	Phosphate ion	O4 P	1
GSH	Glutathione	C10 H17 N3 O6 S	1

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

Primary citation

Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach. Lorthiois, E., Roache, J., Barnes-Seeman, D. et al. J Med Chem (2020) 63:8088-8113. DOI 10.1021/acs.jmedchem.0c00279 · 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
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…
9VWT 1.77 Å, The catalytic domain of human plasma kallikrein with peptide inhibitor 070

Browse structure collections

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