4A6L: Beta-tryptase inhibitor

beta-tryptase inhibitor. Determined by X-ray diffraction at 2.05 Å resolution. Released 25 Jan 2012.

Method: X-ray diffraction
Resolution: 2.05 Å
Organism: HOMO SAPIENS
Chains: 4
Atoms: 8,134
Mol. weight: 111.58 kDa
Ligands: P43
Released: 25 Jan 2012

Explore 4A6L in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

4A6L contains 36 α-helices and 103 β-strands across 4 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.

Chains A and C: 9 helices, 26 β-strands

Element	Residues	Length	Sheet
β-strand	17	1	1
β-strand	20-21	2	2
α-helix	22-23	2
β-strand	30-35	6	3
β-strand	41-50	10	3
β-strand	53-56	4	3
α-helix	58-61	4
β-strand	64	1	4
α-helix	68-70	3
β-strand	71-74	4	3
β-strand	79	1	5
β-strand	90	1	3
β-strand	92-97	6	3
β-strand	111-115	5	3
α-helix	127-128	2
β-strand	129	1	2
α-helix	130-132	3
β-strand	143-147	5	2
β-strand	152	1	6
β-strand	156	1	6
α-helix	157-159	3
β-strand	163	1	5
β-strand	165-169	5	2
β-strand	171-172	2	2
α-helix	174-182	9
β-strand	185	1	7
β-strand	198-201	4	2
β-strand	207	1	1
β-strand	216-221	6	2
β-strand	224-233	10	2
β-strand	240	1	8
β-strand	243	1	8
β-strand	245-249	5	2
α-helix	250-253	4
α-helix	254-260	7

Chain B: 9 helices, 26 β-strands

Element	Residues	Length	Sheet
β-strand	17	1	9
β-strand	20-21	2	10
α-helix	22-23	2
β-strand	30-35	6	11
β-strand	41-50	10	11
β-strand	53-56	4	11
α-helix	58-61	4
β-strand	64	1	12
α-helix	68-70	3
β-strand	71-74	4	11
β-strand	79	1	13
β-strand	89-90	2	11
β-strand	92-97	6	11
β-strand	111-115	5	11
α-helix	127-128	2
β-strand	129	1	10
α-helix	130-132	3
β-strand	143-147	5	10
β-strand	152	1	14
β-strand	156	1	14
α-helix	157-159	3
β-strand	163	1	13
β-strand	165-168	4	10
β-strand	171-172	2	10
α-helix	174-182	9
β-strand	185	1	15
β-strand	198-201	4	10
β-strand	207	1	9
β-strand	216-221	6	10
β-strand	224-233	10	10
β-strand	240	1	16
β-strand	243	1	16
β-strand	245-249	5	10
α-helix	250-253	4
α-helix	254-258	5

Chain D: 9 helices, 25 β-strands

Element	Residues	Length	Sheet
β-strand	17	1	23
β-strand	20-21	2	24
α-helix	22-23	2
β-strand	30-35	6	25
β-strand	41-50	10	25
β-strand	53-56	4	25
α-helix	58-61	4
β-strand	64	1	15
α-helix	68-70	3
β-strand	71-74	4	25
β-strand	79	1	26
β-strand	90-97	8	25
β-strand	111-115	5	25
α-helix	127-128	2
β-strand	129	1	24
α-helix	130-132	3
β-strand	143-147	5	24
β-strand	152	1	27
β-strand	156	1	27
α-helix	157-159	3
β-strand	163	1	26
β-strand	165-168	4	24
β-strand	171-172	2	24
α-helix	174-182	9
β-strand	185	1	12
β-strand	198-201	4	24
β-strand	207	1	23
β-strand	216-221	6	24
β-strand	224-233	10	24
β-strand	240	1	28
β-strand	243	1	28
β-strand	245-249	5	24
α-helix	250-253	4
α-helix	254-260	7

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Tryptase alpha/beta-1	A, B, C, D	protein	245	HOMO SAPIENS	P20231 (AlphaFold model)

Sequence of entity 1 (A, B, C, D), FASTA

>4A6L_1 TRYPTASE ALPHA/BETA-1 (chains A, B, C, D)
IVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQL
REQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVKVSSHVHTVTLPPASETFP
PGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDML
CAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHY
VPKKP

Ligands and cofactors

ID	Name	Formula	Copies
P43	1-{3-[1-({5-[(2-fluorophenyl)ethynyl]furan-2-yl}carbonyl)piperidin-4-yl]phenyl}…	C25 H23 F N2 O2	4

Primary citation

Structure-Based Library Design and the Discovery of a Potent and Selective Mast Cell Beta-Tryptase Inhibitor as an Oral Therapeutic Agent. Liang, G., Aldous, S., Merriman, G. et al. Bioorg Med Chem Lett (2012) 22:1049. DOI 10.1016/J.BMCL.2011.11.119 · PubMed

Other PDB entries of the same protein (UniProt P20231 (AlphaFold model), which also has an AlphaFold model), best resolution first:

9QFU 1.98 Å, Human Tryptase beta-2 (hTPSB2) complexed with covalent inhibitor Compound #1
2FPZ 2.0 Å, Human tryptase with 2-amino benzimidazole
9QFV 2.06 Å, Human Tryptase beta-2 (hTPSB2)
3V7T 2.09 Å, Crystal Structure of Human Beta-Tryptase Complexed with a Synthetic Inhibitor with a…
2BM2 2.2 Å, human beta-II tryptase in complex with 4-(3-Aminomethyl-phenyl)-…
2FWW 2.25 Å, human beta-tryptase II complexed with 4-piperidinebutyrate to make acylenzyme
2FS9 2.3 Å, Human beta tryptase II with inhibitor CRA-28427
2ZA5 2.3 Å, Crystal Structure of human tryptase with potent non-peptide inhibitor
2GDD 2.35 Å, Human beta II tryptase with inhibitor CRA-27592
2FS8 2.5 Å, Human beta-tryptase II with inhibitor CRA-29382
2FXR 2.5 Å, human beta tryptase II complexed with activated ketone inhibitor CRA-29382
1A0L 3.0 Å, Human beta-tryptase: a ring-like tetramer with active sites facing a central pore

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