Details of the Target

General Information of Target

Target ID LDTP02068
Target Name Sodium/potassium-transporting ATPase subunit beta-1 (ATP1B1)
Gene Name ATP1B1
Gene ID 481
Synonyms
ATP1B; Sodium/potassium-transporting ATPase subunit beta-1; Sodium/potassium-dependent ATPase subunit beta-1
3D Structure
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2D Sequence (FASTA)
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3D Structure (PDB)
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Sequence
MARGKAKEEGSWKKFIWNSEKKEFLGRTGGSWFKILLFYVIFYGCLAGIFIGTIQVMLLT
ISEFKPTYQDRVAPPGLTQIPQIQKTEISFRPNDPKSYEAYVLNIVRFLEKYKDSAQRDD
MIFEDCGDVPSEPKERGDFNHERGERKVCRFKLEWLGNCSGLNDETYGYKEGKPCIIIKL
NRVLGFKPKPPKNESLETYPVMKYNPNVLPVQCTGKRDEDKDKVGNVEYFGLGNSPGFPL
QYYPYYGKLLQPKYLQPLLAVQFTNLTMDTEIRIECKAYGENIGYSEKDRFQGRFDVKIE
VKS
Target Bioclass
Transporter and channel
Family
X(+)/potassium ATPases subunit beta family
Subcellular location
Cell membrane
Function
This is the non-catalytic component of the active enzyme, which catalyzes the hydrolysis of ATP coupled with the exchange of Na(+) and K(+) ions across the plasma membrane. The beta subunit regulates, through assembly of alpha/beta heterodimers, the number of sodium pumps transported to the plasma membrane. Plays a role in innate immunity by enhancing virus-triggered induction of interferons (IFNs) and interferon stimulated genes (ISGs). Mechanistically, enhances the ubiquitination of TRAF3 and TRAF6 as well as the phosphorylation of TAK1 and TBK1.; Involved in cell adhesion and establishing epithelial cell polarity.
Uniprot ID
P05026
Ensemble ID
ENST00000367815.9
HGNC ID
HGNC:804
ChEMBL ID
CHEMBL2095186

Target Site Mutations in Different Cell Lines

Cell line Mutation details Probe for labeling this protein in this cell
22RV1 SNV: p.L58M .
HCT116 Deletion: p.R91VfsTer13 .
MCC13 SNV: p.G137R .

Probe(s) Labeling This Target

ABPP Probe
Click To Hide/Show 18 Probe Related to This Target
Probe name Structure Binding Site(Ratio) Interaction ID Ref
FBPP2
 Probe Info  		3.16  LDD0318  [1]
YN-1
 Probe Info  		100.00  LDD0444  [2]
YN-4
 Probe Info  		100.00  LDD0445  [2]
STPyne
 Probe Info  		K111(2.62); K13(5.97); K14(4.93); K179(5.29)  LDD0277  [3]
ONAyne
 Probe Info  		K13(6.67); K288(10.00)  LDD0275  [3]
IPM
 Probe Info  		N.A.  LDD0241  [4]
OPA-S-S-alkyne
 Probe Info  		K113(1.86); K111(2.14); K216(4.23); K134(6.75)  LDD3494  [5]
Probe 1
 Probe Info  		Y279(248.54)  LDD3495  [6]
DBIA
 Probe Info  		C213(8.80)  LDD3328  [7]
IA-alkyne
 Probe Info  		C175(0.00); C213(0.00); C159(0.00); C126(0.00)  LDD0162  [8]
BTD
 Probe Info  		N.A.  LDD0004  [9]
NAIA_4
 Probe Info  		N.A.  LDD2226  [10]
WYneN
 Probe Info  		N.A.  LDD0021  [9]
WYneO
 Probe Info  		N.A.  LDD0022  [9]
Acrolein
 Probe Info  		C213(0.00); H141(0.00)  LDD0217  [11]
Crotonaldehyde
 Probe Info  		N.A.  LDD0219  [11]
Methacrolein
 Probe Info  		N.A.  LDD0218  [11]
NAIA_5
 Probe Info  		N.A.  LDD2223  [10]
PAL-AfBPP Probe
Click To Hide/Show 6 Probe Related to This Target
Probe name Structure Binding Site(Ratio) Interaction ID Ref
C223
 Probe Info  		5.82  LDD1897  [12]
C226
 Probe Info  		6.50  LDD1899  [12]
C228
 Probe Info  		16.45  LDD1901  [12]
C350
 Probe Info  		23.59  LDD2011  [12]
STS-1
 Probe Info  		N.A.  LDD0136  [13]
STS-2
 Probe Info  		N.A.  LDD0138  [13]

Competitor(s) Related to This Target

Competitor ID Name Cell line Binding Site(Ratio) Interaction ID Ref
 LDCM0548  1-(4-(Benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)-2-nitroethan-1-one MDA-MB-231 C213(0.86)  LDD2142  [14]
 LDCM0519  1-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)-2-nitroethan-1-one MDA-MB-231 C213(0.98)  LDD2112  [14]
 LDCM0502  1-(Cyanoacetyl)piperidine MDA-MB-231 C213(0.84)  LDD2095  [14]
 LDCM0524  2-Cyano-N-(2-morpholin-4-yl-ethyl)-acetamide MDA-MB-231 C213(0.64); C175(0.59)  LDD2117  [14]
 LDCM0558  2-Cyano-N-phenylacetamide MDA-MB-231 C213(0.93); C175(0.97)  LDD2152  [14]
 LDCM0510  3-(4-(Hydroxydiphenylmethyl)piperidin-1-yl)-3-oxopropanenitrile MDA-MB-231 C213(1.13)  LDD2103  [14]
 LDCM0539  3-(4-Isopropylpiperazin-1-yl)-3-oxopropanenitrile MDA-MB-231 C175(0.36)  LDD2132  [14]
 LDCM0538  4-(Cyanoacetyl)morpholine MDA-MB-231 C213(0.60)  LDD2131  [14]
 LDCM0214  AC1 HEK-293T C175(1.05)  LDD1507  [15]
 LDCM0226  AC11 HEK-293T C175(1.04)  LDD1509  [15]
 LDCM0259  AC14 HEK-293T C159(0.60)  LDD1512  [15]
 LDCM0276  AC17 HEK-293T C175(0.97)  LDD1515  [15]
 LDCM0278  AC19 HEK-293T C175(1.05)  LDD1517  [15]
 LDCM0282  AC22 HEK-293T C159(0.83)  LDD1521  [15]
 LDCM0285  AC25 HEK-293T C175(1.25)  LDD1524  [15]
 LDCM0287  AC27 HEK-293T C175(1.24)  LDD1526  [15]
 LDCM0290  AC3 HEK-293T C175(1.03)  LDD1529  [15]
 LDCM0291  AC30 HEK-293T C159(0.82)  LDD1530  [15]
 LDCM0294  AC33 HEK-293T C175(0.98)  LDD1533  [15]
 LDCM0296  AC35 HEK-293T C175(1.13)  LDD1535  [15]
 LDCM0299  AC38 HEK-293T C159(0.61)  LDD1538  [15]
 LDCM0303  AC41 HEK-293T C175(1.02)  LDD1542  [15]
 LDCM0305  AC43 HEK-293T C175(1.09)  LDD1544  [15]
 LDCM0308  AC46 HEK-293T C159(0.70)  LDD1547  [15]
 LDCM0311  AC49 HEK-293T C175(0.92)  LDD1550  [15]
 LDCM0314  AC51 HEK-293T C175(1.14)  LDD1553  [15]
 LDCM0317  AC54 HEK-293T C159(0.68)  LDD1556  [15]
 LDCM0320  AC57 HEK-293T C175(0.87)  LDD1559  [15]
 LDCM0322  AC59 HEK-293T C175(1.14)  LDD1561  [15]
 LDCM0323  AC6 HEK-293T C159(0.83)  LDD1562  [15]
 LDCM0326  AC62 HEK-293T C159(0.68)  LDD1565  [15]
 LDCM0545  Acetamide MDA-MB-231 C175(0.31)  LDD2138  [14]
 LDCM0520  AKOS000195272 MDA-MB-231 C213(0.76); C175(0.95)  LDD2113  [14]
 LDCM0356  AKOS034007680 HEK-293T C175(0.98)  LDD1570  [15]
 LDCM0498  BS-3668 MDA-MB-231 C213(0.46); C175(0.40)  LDD2091  [14]
 LDCM0108  Chloroacetamide HeLa C126(0.00); H141(0.00)  LDD0222  [11]
 LDCM0368  CL10 HEK-293T C159(0.78)  LDD1572  [15]
 LDCM0371  CL102 HEK-293T C175(1.12)  LDD1575  [15]
 LDCM0372  CL103 HEK-293T C175(1.24)  LDD1576  [15]
 LDCM0375  CL106 HEK-293T C175(0.95)  LDD1579  [15]
 LDCM0376  CL107 HEK-293T C175(1.06)  LDD1580  [15]
 LDCM0380  CL110 HEK-293T C175(1.09)  LDD1584  [15]
 LDCM0381  CL111 HEK-293T C175(1.25)  LDD1585  [15]
 LDCM0384  CL114 HEK-293T C175(1.04)  LDD1588  [15]
 LDCM0385  CL115 HEK-293T C175(1.10)  LDD1589  [15]
 LDCM0388  CL118 HEK-293T C175(1.17)  LDD1592  [15]
 LDCM0389  CL119 HEK-293T C175(1.05)  LDD1593  [15]
 LDCM0393  CL122 HEK-293T C175(1.09)  LDD1597  [15]
 LDCM0394  CL123 HEK-293T C175(0.91)  LDD1598  [15]
 LDCM0397  CL126 HEK-293T C175(1.02)  LDD1601  [15]
 LDCM0398  CL127 HEK-293T C175(1.08)  LDD1602  [15]
 LDCM0401  CL14 HEK-293T C175(1.07)  LDD1605  [15]
 LDCM0402  CL15 HEK-293T C175(1.00)  LDD1606  [15]
 LDCM0404  CL17 HEK-293T C175(0.96)  LDD1608  [15]
 LDCM0406  CL19 HEK-293T C175(0.94)  LDD1610  [15]
 LDCM0407  CL2 HEK-293T C175(1.12)  LDD1611  [15]
 LDCM0410  CL22 HEK-293T C159(0.86)  LDD1614  [15]
 LDCM0414  CL26 HEK-293T C175(1.09)  LDD1618  [15]
 LDCM0415  CL27 HEK-293T C175(1.42)  LDD1619  [15]
 LDCM0417  CL29 HEK-293T C175(1.30)  LDD1621  [15]
 LDCM0418  CL3 HEK-293T C175(1.06)  LDD1622  [15]
 LDCM0420  CL31 HEK-293T C175(0.91)  LDD1624  [15]
 LDCM0423  CL34 HEK-293T C159(0.75)  LDD1627  [15]
 LDCM0428  CL39 HEK-293T C175(0.89)  LDD1632  [15]
 LDCM0431  CL41 HEK-293T C175(0.99)  LDD1635  [15]
 LDCM0433  CL43 HEK-293T C175(1.08)  LDD1637  [15]
 LDCM0436  CL46 HEK-293T C159(0.75)  LDD1640  [15]
 LDCM0440  CL5 HEK-293T C175(0.95)  LDD1644  [15]
 LDCM0441  CL50 HEK-293T C175(1.15)  LDD1645  [15]
 LDCM0444  CL53 HEK-293T C175(1.02)  LDD1647  [15]
 LDCM0446  CL55 HEK-293T C175(1.06)  LDD1649  [15]
 LDCM0449  CL58 HEK-293T C159(1.52)  LDD1652  [15]
 LDCM0454  CL62 HEK-293T C175(1.07)  LDD1657  [15]
 LDCM0455  CL63 HEK-293T C175(1.19)  LDD1658  [15]
 LDCM0457  CL65 HEK-293T C175(0.99)  LDD1660  [15]
 LDCM0459  CL67 HEK-293T C175(1.07)  LDD1662  [15]
 LDCM0462  CL7 HEK-293T C175(1.05)  LDD1665  [15]
 LDCM0463  CL70 HEK-293T C159(0.84)  LDD1666  [15]
 LDCM0467  CL74 HEK-293T C175(0.99)  LDD1670  [15]
 LDCM0470  CL77 HEK-293T C175(0.94)  LDD1673  [15]
 LDCM0472  CL79 HEK-293T C175(0.98)  LDD1675  [15]
 LDCM0476  CL82 HEK-293T C159(0.67)  LDD1679  [15]
 LDCM0480  CL86 HEK-293T C175(0.60)  LDD1683  [15]
 LDCM0481  CL87 HEK-293T C175(1.23)  LDD1684  [15]
 LDCM0483  CL89 HEK-293T C175(1.01)  LDD1686  [15]
 LDCM0486  CL91 HEK-293T C175(1.10)  LDD1689  [15]
 LDCM0489  CL94 HEK-293T C159(0.66)  LDD1692  [15]
 LDCM0493  CL98 HEK-293T C175(1.31)  LDD1696  [15]
 LDCM0494  CL99 HEK-293T C175(1.09)  LDD1697  [15]
 LDCM0495  E2913 HEK-293T C175(0.99)  LDD1698  [15]
 LDCM0213  Electrophilic fragment 2 MDA-MB-231 C175(2.70); C213(2.11)  LDD1702  [14]
 LDCM0468  Fragment33 HEK-293T C175(1.15)  LDD1671  [15]
 LDCM0427  Fragment51 HEK-293T C175(1.09)  LDD1631  [15]
 LDCM0107  IAA HeLa N.A.  LDD0221  [11]
 LDCM0022  KB02 ICC108 C213(2.04)  LDD2381  [7]
 LDCM0023  KB03 MDA-MB-231 C213(4.40)  LDD1701  [14]
 LDCM0024  KB05 WM266-4 C213(8.80)  LDD3328  [7]
 LDCM0509  N-(4-bromo-3,5-dimethylphenyl)-2-nitroacetamide MDA-MB-231 C213(0.81); C175(0.88)  LDD2102  [14]
 LDCM0528  N-(4-bromophenyl)-2-cyano-N-phenylacetamide MDA-MB-231 C213(0.42)  LDD2121  [14]
 LDCM0109  NEM HeLa N.A.  LDD0223  [11]
 LDCM0497  Nucleophilic fragment 11b MDA-MB-231 C213(1.38); C175(1.06)  LDD2090  [14]
 LDCM0499  Nucleophilic fragment 12b MDA-MB-231 C213(0.95); C175(0.96)  LDD2092  [14]
 LDCM0500  Nucleophilic fragment 13a MDA-MB-231 C175(0.81)  LDD2093  [14]
 LDCM0501  Nucleophilic fragment 13b MDA-MB-231 C213(0.95); C175(1.07)  LDD2094  [14]
 LDCM0505  Nucleophilic fragment 15b MDA-MB-231 C213(1.03); C175(0.85)  LDD2098  [14]
 LDCM0506  Nucleophilic fragment 16a MDA-MB-231 C213(0.48); C175(0.66)  LDD2099  [14]
 LDCM0507  Nucleophilic fragment 16b MDA-MB-231 C213(0.98); C175(0.42)  LDD2100  [14]
 LDCM0508  Nucleophilic fragment 17a MDA-MB-231 C213(0.91); C175(1.42)  LDD2101  [14]
 LDCM0511  Nucleophilic fragment 18b MDA-MB-231 C213(0.77); C175(0.39)  LDD2104  [14]
 LDCM0512  Nucleophilic fragment 19a MDA-MB-231 C213(1.22); C175(1.43)  LDD2105  [14]
 LDCM0513  Nucleophilic fragment 19b MDA-MB-231 C213(0.85); C175(0.54)  LDD2106  [14]
 LDCM0514  Nucleophilic fragment 20a MDA-MB-231 C175(0.72)  LDD2107  [14]
 LDCM0515  Nucleophilic fragment 20b MDA-MB-231 C213(0.79)  LDD2108  [14]
 LDCM0516  Nucleophilic fragment 21a MDA-MB-231 C213(0.56)  LDD2109  [14]
 LDCM0517  Nucleophilic fragment 21b MDA-MB-231 C213(1.38); C175(0.60)  LDD2110  [14]
 LDCM0518  Nucleophilic fragment 22a MDA-MB-231 C213(0.93); C175(0.78)  LDD2111  [14]
 LDCM0521  Nucleophilic fragment 23b MDA-MB-231 C213(0.68); C175(0.45)  LDD2114  [14]
 LDCM0522  Nucleophilic fragment 24a MDA-MB-231 C213(1.62); C175(0.67)  LDD2115  [14]
 LDCM0526  Nucleophilic fragment 26a MDA-MB-231 C175(2.18)  LDD2119  [14]
 LDCM0527  Nucleophilic fragment 26b MDA-MB-231 C213(1.03); C175(0.80)  LDD2120  [14]
 LDCM0530  Nucleophilic fragment 28a MDA-MB-231 C175(0.72)  LDD2123  [14]
 LDCM0532  Nucleophilic fragment 29a MDA-MB-231 C175(0.65)  LDD2125  [14]
 LDCM0534  Nucleophilic fragment 30a MDA-MB-231 C213(0.70); C175(0.60)  LDD2127  [14]
 LDCM0535  Nucleophilic fragment 30b MDA-MB-231 C213(1.27); C175(0.97)  LDD2128  [14]
 LDCM0536  Nucleophilic fragment 31 MDA-MB-231 C213(0.75); C175(0.84)  LDD2129  [14]
 LDCM0540  Nucleophilic fragment 35 MDA-MB-231 C213(0.77); C175(0.84)  LDD2133  [14]
 LDCM0541  Nucleophilic fragment 36 MDA-MB-231 C213(0.51); C175(0.74)  LDD2134  [14]
 LDCM0542  Nucleophilic fragment 37 MDA-MB-231 C213(0.71)  LDD2135  [14]
 LDCM0544  Nucleophilic fragment 39 MDA-MB-231 C213(0.73); C175(0.73)  LDD2137  [14]
 LDCM0211  Nucleophilic fragment 3b MDA-MB-231 C175(1.29); C213(1.10)  LDD1700  [14]
 LDCM0546  Nucleophilic fragment 40 MDA-MB-231 C175(0.53)  LDD2140  [14]
 LDCM0547  Nucleophilic fragment 41 MDA-MB-231 C175(0.68)  LDD2141  [14]
 LDCM0549  Nucleophilic fragment 43 MDA-MB-231 C213(1.30); C175(0.93)  LDD2143  [14]
 LDCM0551  Nucleophilic fragment 5b MDA-MB-231 C175(1.40)  LDD2145  [14]
 LDCM0552  Nucleophilic fragment 6a MDA-MB-231 C213(0.78)  LDD2146  [14]
 LDCM0553  Nucleophilic fragment 6b MDA-MB-231 C213(2.80)  LDD2147  [14]
 LDCM0554  Nucleophilic fragment 7a MDA-MB-231 C213(0.67); C175(0.66)  LDD2148  [14]
 LDCM0556  Nucleophilic fragment 8a MDA-MB-231 C213(0.49)  LDD2150  [14]
 LDCM0559  Nucleophilic fragment 9b MDA-MB-231 C213(1.77); C175(1.89)  LDD2153  [14]

The Interaction Atlas With This Target

The Protein(s) Related To This Target

Enzyme
Click To Hide/Show 1 Protein(s) Interacting with This Target
Protein name Family Uniprot ID
Sodium/potassium-transporting ATPase subunit alpha-1 (ATP1A1) Cation transport ATPase (P-type) (TC 3.A.3) family P05023
Transporter and channel
Click To Hide/Show 3 Protein(s) Interacting with This Target
Protein name Family Uniprot ID
Band 3 anion transport protein (SLC4A1) Anion exchanger (TC 2.A.31) family P02730
Amyloid-beta precursor protein (APP) APP family P05067
Wolframin (WFS1) . O76024
GPCR
Click To Hide/Show 1 Protein(s) Interacting with This Target
Protein name Family Uniprot ID
Type-1 angiotensin II receptor (AGTR1) G-protein coupled receptor 1 family P30556
Immunoglobulin
Click To Hide/Show 1 Protein(s) Interacting with This Target
Protein name Family Uniprot ID
Kin of IRRE-like protein 3 (KIRREL3) Immunoglobulin superfamily Q8IZU9

The Drug(s) Related To This Target

Approved
Click To Hide/Show 1 Drug(s) Interacting with This Target
Drug Name Drug Type External ID
Bisacodyl . DB09020

References

1 Tranylcypromine specificity for monoamine oxidase is limited by promiscuous protein labelling and lysosomal trapping. RSC Chem Biol. 2020 Aug 12;1(4):209-213. doi: 10.1039/d0cb00048e. eCollection 2020 Oct 1.
Mass spectrometry data entry: PXD018580
2 Ynamide Electrophile for the Profiling of Ligandable Carboxyl Residues in Live Cells and the Development of New Covalent Inhibitors. J Med Chem. 2022 Aug 11;65(15):10408-10418. doi: 10.1021/acs.jmedchem.2c00272. Epub 2022 Jul 26.
3 A Paal-Knorr agent for chemoproteomic profiling of targets of isoketals in cells. Chem Sci. 2021 Oct 15;12(43):14557-14563. doi: 10.1039/d1sc02230j. eCollection 2021 Nov 10.
Mass spectrometry data entry: PXD028270
4 Oxidant-Induced Bioconjugation for Protein Labeling in Live Cells. ACS Chem Biol. 2023 Jan 20;18(1):112-122. doi: 10.1021/acschembio.2c00740. Epub 2022 Dec 21.
5 A chemical proteomics approach for global mapping of functional lysines on cell surface of living cell. Nat Commun. 2024 Apr 8;15(1):2997. doi: 10.1038/s41467-024-47033-w.
Mass spectrometry data entry: PXD042888
6 An Azo Coupling-Based Chemoproteomic Approach to Systematically Profile the Tyrosine Reactivity in the Human Proteome. Anal Chem. 2021 Jul 27;93(29):10334-10342. doi: 10.1021/acs.analchem.1c01935. Epub 2021 Jul 12.
7 DrugMap: A quantitative pan-cancer analysis of cysteine ligandability. Cell. 2024 May 9;187(10):2536-2556.e30. doi: 10.1016/j.cell.2024.03.027. Epub 2024 Apr 22.
Mass spectrometry data entry: PXD047840
8 SP3-FAIMS Chemoproteomics for High-Coverage Profiling of the Human Cysteinome*. Chembiochem. 2021 May 14;22(10):1841-1851. doi: 10.1002/cbic.202000870. Epub 2021 Feb 18.
Mass spectrometry data entry: PXD023056 , PXD023059 , PXD023058 , PXD023057 , PXD023060
9 A modification-centric assessment tool for the performance of chemoproteomic probes. Nat Chem Biol. 2022 Aug;18(8):904-912. doi: 10.1038/s41589-022-01074-8. Epub 2022 Jul 21.
Mass spectrometry data entry: PXD027758 , PXD027755 , PXD027760 , PXD027762 , PXD027756 , PXD027591 , PXD007149 , PXD030064 , PXD032392 , PXD027789 , PXD027767 , PXD027764
10 N-Acryloylindole-alkyne (NAIA) enables imaging and profiling new ligandable cysteines and oxidized thiols by chemoproteomics. Nat Commun. 2023 Jun 15;14(1):3564. doi: 10.1038/s41467-023-39268-w.
Mass spectrometry data entry: PXD041264
11 ACR-Based Probe for the Quantitative Profiling of Histidine Reactivity in the Human Proteome. J Am Chem Soc. 2023 Mar 8;145(9):5252-5260. doi: 10.1021/jacs.2c12653. Epub 2023 Feb 27.
12 Large-scale chemoproteomics expedites ligand discovery and predicts ligand behavior in cells. Science. 2024 Apr 26;384(6694):eadk5864. doi: 10.1126/science.adk5864. Epub 2024 Apr 26.
Mass spectrometry data entry: PXD041587
13 Design and synthesis of minimalist terminal alkyne-containing diazirine photo-crosslinkers and their incorporation into kinase inhibitors for cell- and tissue-based proteome profiling. Angew Chem Int Ed Engl. 2013 Aug 12;52(33):8551-6. doi: 10.1002/anie.201300683. Epub 2013 Jun 10.
14 Nucleophilic covalent ligand discovery for the cysteine redoxome. Nat Chem Biol. 2023 Nov;19(11):1309-1319. doi: 10.1038/s41589-023-01330-5. Epub 2023 May 29.
Mass spectrometry data entry: PXD039908 , PXD029761
15 Accelerating multiplexed profiling of protein-ligand interactions: High-throughput plate-based reactive cysteine profiling with minimal input. Cell Chem Biol. 2024 Mar 21;31(3):565-576.e4. doi: 10.1016/j.chembiol.2023.11.015. Epub 2023 Dec 19.
Mass spectrometry data entry: PXD044402