Structure of PDB 6cx0 Chain A Binding Site BS05

Receptor Information
>6cx0 Chain A (length=619) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QKAAALVDLAEDGIGLPVEILDQSSESARYYFIFTRLDLIWSLNYFALLF
LNFFEQPLWCEKNPKPSCKDRDYYYLGELPYLTNAESIIYEVITLAILLV
HTFFPISYEGSRIFWTSRLNLVKVACVVILFVDVLVDFLFRIAPYVRVII
FILSIRELRDTLVLLSGMLGTYLNILALWMLFLLFASWIAFVMFEDTQQG
LTVFTSYGATLYQMFILFTTSNNPDVWIPAYKSSRWSSVFFVLYVLIGVY
FVTNLILAVVYDSFKEQLAKQVSGMDQMKRRMLEKAFGLIDSDKNGEIDK
NQCIKLFEQLTNYRTLPKISKEEFGLIFDNKDEFADLCQAIALRFQKEEV
PSLQIYHSALSQQLRAFVRSPNFGYAISFILIINFIAVVVETTLDIEESS
AQKPWQVAEFVFGWIYVLEMALKIYTYGFENYWREGANRFDFLVTWVIVI
GETATFITPFSNGEWIRYLLLARMLRLIRLLMNVQRYRAFIATFITLIPS
LMPYLGTIFCVLCIYCSIGVQVFGGLGNKKLFETELAEDDYLLFNFNDYP
NGMVTLFNLLVMGNWQVWMESYKDLTGTWWSITYFVSFYVITILLLLNLV
VAFVLEAFFTELDLEEEEK
Ligand information
Ligand IDFJ7
InChIInChI=1S/C30H31FN4O3/c1-38-27-11-10-19(16-20(27)18-34-12-14-35(15-13-34)26-9-5-3-7-23(26)31)28-29-22(17-25(33-28)30(36)37)21-6-2-4-8-24(21)32-29/h2-11,16,25,28,32-33H,12-15,17-18H2,1H3,(H,36,37)/t25-,28+/m1/s1
InChIKeyFUHCEERDBRGPQZ-NAKRPHOHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)C4c5c(c6ccccc6[nH]5)CC(N4)C(=O)O
OpenEye OEToolkits 2.0.6COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)[C@H]4c5c(c6ccccc6[nH]5)C[C@@H](N4)C(=O)O
CACTVS 3.385COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)[C@@H]4N[C@H](Cc5c4[nH]c6ccccc56)C(O)=O
ACDLabs 12.01c1cccc(c1N2CCN(CC2)Cc3c(OC)ccc(c3)C6c5c(c4ccccc4n5)CC(N6)C(=O)O)F
CACTVS 3.385COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)[CH]4N[CH](Cc5c4[nH]c6ccccc56)C(O)=O
FormulaC30 H31 F N4 O3
Name(1S,3R)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000057316926
PDB chain6cx0 Chain A Residue 806 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6cx0 Structural basis for activation of voltage sensor domains in an ion channel TPC1.
Resolution3.501 Å
Binding residue
(original residue number in PDB)		F229 W232 Y251
Binding residue
(residue number reindexed from 1)		F185 W188 Y207
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005216 monoatomic ion channel activity
GO:0005245 voltage-gated calcium channel activity
GO:0005262 calcium channel activity
GO:0005509 calcium ion binding
GO:0042802 identical protein binding
Biological Process
GO:0006811 monoatomic ion transport
GO:0006816 calcium ion transport
GO:0009845 seed germination
GO:0010119 regulation of stomatal movement
GO:0019722 calcium-mediated signaling
GO:0055085 transmembrane transport
GO:0070588 calcium ion transmembrane transport
GO:0080141 regulation of jasmonic acid biosynthetic process
Cellular Component
GO:0000325 plant-type vacuole
GO:0005773 vacuole
GO:0005774 vacuolar membrane
GO:0005794 Golgi apparatus
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0034702 monoatomic ion channel complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6cx0, PDBe:6cx0, PDBj:6cx0
PDBsum6cx0
PubMed30190435
UniProtQ94KI8|TPC1_ARATH Two pore calcium channel protein 1 (Gene Name=TPC1)

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