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-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine | Ligand Info | |||
| Canonical SMILES | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCCCCCCCC | ||||
| InChI | 1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1 | ||||
| InChIKey | FHQVHHIBKUMWTI-OTMQOFQLSA-N | ||||
| PubChem Compound ID | 59834030 | ||||
| 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 |
|||||
|
|
ILE731
2.831
THR734
3.792
ILE735
3.748
VAL738
3.319
ASN739
2.571
ASN766
3.304
LEU769
3.480
ILE803
3.734
VAL806
4.611
LEU807
4.300
TRP809
3.936
ILE810
4.186
THR813
3.328
THR814
3.978
ILE817
4.720
HIS829
3.544
GLN833
3.036
CYS834
4.547
ILE837
4.153
PHE841
4.057
|
|||||
| 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
|
|||||
|
|
ILE731
3.848
THR734
3.210
ILE735
3.558
VAL738
3.853
ASN739
3.691
LEU769
4.574
TRP843
4.046
ILE878
3.449
PHE879
4.680
LEU882
3.558
SER900
3.203
PRO901
3.719
LEU902
3.552
LEU903
3.993
|
|||||
| 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
|
|||||
|
|
ILE731
3.590
THR734
3.764
ILE735
4.032
VAL738
3.308
ASN739
3.566
ASN766
4.511
TRP809
3.706
ILE810
3.846
THR813
3.380
THR814
4.270
ILE817
3.955
HIS829
3.903
LEU830
4.737
GLN833
3.302
CYS834
3.988
ILE837
4.047
PHE841
3.847
GLU864
4.397
LYS868
2.623
LEU871
2.935
|
|||||
| 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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