Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T84040 | Target Info | |||
| Target Name | Transformation-sensitive protein p120 (TRPA1) | ||||
| Synonyms | TRPA1; Ankyrin-like with transmembrane domains protein 1; ANKTM1 | ||||
| Target Type | Successful Target | ||||
| Gene Name | TRPA1 | ||||
| Biochemical Class | Transient receptor potential catioin channel | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine | Ligand Info | |||
| Canonical SMILES | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC | ||||
| InChI | 1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 | ||||
| InChIKey | WTJKGGKOPKCXLL-VYOBOKEXSA-N | ||||
| PubChem Compound ID | 5497103 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6PQQ Cryo-EM structure of human TRPA1 C621S mutant in the apo state | ||||||
| Method | Electron microscopy | Resolution | 2.81 Å | Mutation | Yes | [1] |
| PDB Sequence |
KKSPLHFAAS
455 YGRINTCQRL465 LQDISDTRLL475 NEGDLHGMTP485 LHLAAKNGHD495 KVVQLLLKKG 505 ALFLSDHNGW515 TALHHASMGG525 YTQTMKVILD535 TNLKCTDRLD545 EDGNTALHFA 555 AREGHAKAVA565 LLLSHNADIV575 LNKQQASFLH585 LALHNKRKEV595 VLTIIRSKRW 605 DECLKIFSHN615 SPGNKSPITE625 MIEYLPECMK635 VLLDFCMLHS645 TEDKSCRDYY 655 IEYNFKYLQC665 PLEDVIYEPL683 TALNAMVQNN693 RIELLNHPVC703 KEYLLMKWLA 713 YGFRAHMMNL723 GSYCLGLIPM733 TILVVNIKPG743 MAFNSTGIIN753 ILDTTNSYLI 770 KTCMILVFLS780 SIFGYCKEAG790 QIFQQKRNYF800 MDISNVLEWI810 IYTTGIIFVL 820 PLFVEIPAHL830 QWQCGAIAVY840 FYWMNFLLYL850 QRFENCGIFI860 VMLEVILKTL 870 LRSTVVFIFL880 LLAFGLSFYI890 LLNLQDPFSS900 PLLSIIQTFS910 MMLGDINYRE 920 SFLEPYLRNE930 LAHPVLSFAQ940 LVSFTIFVPI950 VLMNLLIGLA960 VGDIAEVQKH 970 ASLKRIAMQV980 ELHTSLEKKL990 PLWFLRKVDQ1000 KSTIVYPNKP1010 RSMLFHIFCF 1022 LFCSLEMEIL1045 KQKYRLKDLT1055 FLLEKQHELI1065 KLIIQKMEII1075 SETE |
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|
|
LEU707
4.490
LEU708
3.812
TRP711
3.689
PHE716
4.445
MET720
4.767
CYS727
3.935
ILE731
4.493
ASP802
3.357
ILE803
3.574
SER804
3.813
LEU807
4.392
TYR840
3.920
PHE841
4.129
TRP843
4.824
MET844
3.710
PHE846
3.789
LEU847
4.812
LEU848
4.010
LEU850
4.354
GLN851
3.599
|
|||||
| PDB ID: 6PQO Cryo-EM structure of the human TRPA1 ion channel in complex with the covalent agonist JT010 | ||||||
| Method | Electron microscopy | Resolution | 2.88 Å | Mutation | No | [1] |
| PDB Sequence |
KKSPLHFAAS
455 YGRINTCQRL465 LQDISDTRLL475 NEGDLHGMTP485 LHLAAKNGHD495 KVVQLLLKKG 505 ALFLSDHNGW515 TALHHASMGG525 YTQTMKVILD535 TNLKCTDRLD545 EDGNTALHFA 555 AREGHAKAVA565 LLLSHNADIV575 LNKQQASFLH585 LALHNKRKEV595 VLTIIRSKRW 605 DECLKIFSHN615 SPGNKCPITE625 MIEYLPECMK635 VLLDFCMLHS645 TEDKSCRDYY 655 IEYNFKYLQC665 PLEFTKKTPT675 QDVIYEPLTA685 LNAMVQNNRI695 ELLNHPVCKE 705 YLLMKWLAYG715 FRAHMMNLGS725 YCLGLIPMTI735 LVVNIKPGMA745 FNSTGIINIL 762 DTTNSYLIKT772 CMILVFLSSI782 FGYCKEAGQI792 FQQKRNYFMD802 ISNVLEWIIY 812 TTGIIFVLPL822 FVEIPAHLQW832 QCGAIAVYFY842 WMNFLLYLQR852 FENCGIFIVM 862 LEVILKTLLR872 STVVFIFLLL882 AFGLSFYILL892 NLQDPFSSPL902 LSIIQTFSMM 912 LGDINYRESF922 LEPYLRNELA932 HPVLSFAQLV942 SFTIFVPIVL952 MNLLIGLAVG 962 DIAEVQKHAS972 LKRIAMQVEL982 HTSLEKKLPL992 WFLRKVDQKS1002 TIVYPNKPRS 1012 MLFHIFCFLF1024 CSLEMEILKQ1047 KYRLKDLTFL1057 LEKQHELIKL1067 IIQKMEIISE 1077 TE
|
|||||
|
|
LEU708
3.776
TRP711
3.681
PHE716
4.872
MET720
4.388
CYS727
4.751
ILE731
4.523
ASP802
3.627
ILE803
3.674
SER804
3.770
LEU807
4.849
ILE837
4.920
TYR840
3.974
PHE841
4.016
TRP843
4.507
MET844
3.756
PHE846
4.250
LEU847
4.857
LEU848
3.865
LEU850
4.144
GLN851
3.433
PHE853
3.332
|
|||||
| PDB ID: 6PQP Cryo-EM structure of the human TRPA1 ion channel in complex with the covalent agonist BITC | ||||||
| Method | Electron microscopy | Resolution | 3.06 Å | Mutation | No | [1] |
| PDB Sequence |
KKSPLHFAAS
455 YGRINTCQRL465 LQDISDTRLL475 NEGDLHGMTP485 LHLAAKNGHD495 KVVQLLLKKG 505 ALFLSDHNGW515 TALHHASMGG525 YTQTMKVILD535 TNLKCTDRLD545 EDGNTALHFA 555 AREGHAKAVA565 LLLSHNADIV575 LNKQQASFLH585 LALHNKRKEV595 VLTIIRSKRW 605 DECLKIFSHN615 SPGNKCPITE625 MIEYLPECMK635 VLLDFCMLHS645 TEDKSCRDYY 655 IEYNFKYLQC665 PLEFTKKTPT675 QDVIYEPLTA685 LNAMVQNNRI695 ELLNHPVCKE 705 YLLMKWLAYG715 FRAHMMNLGS725 YCLGLIPMTI735 LVVNIKPGMA745 FNSTGIINIL 762 DTTNSYLIKT772 CMILVFLSSI782 FGYCKEAGQI792 FQQKRNYFMD802 ISNVLEWIIY 812 TTGIIFVLPL822 FVEIPAHLQW832 QCGAIAVYFY842 WMNFLLYLQR852 FENCGIFIVM 862 LEVILKTLLR872 STVVFIFLLL882 AFGLSFYILL892 NLQDPFSSPL902 LSIIQTFSMM 912 LGDINYRESF922 LEPYLRNELA932 HPVLSFAQLV942 SFTIFVPIVL952 MNLLIGLAVG 962 DIAEVQKHAS972 LKRIAMQVEL982 HTSLEKKLPL992 WFLRKVDQKS1002 TIVYPNKPRS 1012 GGMLFHIFCF1022 LFCTSLEMEI1044 LKQKYRLKDL1054 TFLLEKQHEL1064 IKLIIQKMEI 1074 ISETE
|
|||||
|
|
MET801
4.959
ASP802
3.691
ILE803
3.588
SER804
3.987
LEU807
4.427
TYR840
3.798
PHE841
3.923
MET844
3.747
LEU847
4.522
LEU848
3.958
GLN851
3.679
ARG852
4.121
ILE860
3.134
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural Insights into Electrophile Irritant Sensing by the Human TRPA1 Channel. Neuron. 2020 Mar 4;105(5):882-894.e5. | ||||
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