Structure of PDB 7d4q Chain D Binding Site BS01

Receptor Information
>7d4q Chain D (length=668) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIPLQIVRAETELSAEEKAFLNAVEKGDYATVKQALQEAEIYYNVNINCM
DPLGRSALLIAIENENLEIMELLLNHSVYVGDALLYAIRKEVVGAVELLL
SYTQFSEFTPDITPIMLAAHTNNYEIIKLLVQKRVTIPRPHQIRCNCVEC
VSSSEVDSLRHSRSRLNIYKALASPSLIALSSEDPILTAFRLGWELKELS
KVENEFKAEYEELSQQCKLFAKDLLDQARSSRELEIILNHRDDLAKLKVA
IKYHQKEFVAQPNCQQLLATLWYDGFPGWRRKHWVVKLLTCMTIGFLFPM
LSIAYLISPRSNLGLFIKKPFIKFICHTASYLTFLFMLLLASQDLHVQGP
PPTVVEWMILPWVLGFIWGEIKEMWDGGFTEYIHDWWNLMDFAMNSLYLA
TISLKIVAYVKYNGSRPREEWEMWHPTLIAEALFAISNILSSLRLISLFT
ANSHLGPLQISLGRMLLDILKFLFIYCLVLLAFANGLNQLYFYYETRAID
EPNNCKGIRCEKQNNAFSTLFETLQSLFWSVFGLLNLYVTNVKARHEFTE
FVGATMFGTYNVISLVVLLNMLIAMMNNSYQLIADHADIEWKFARTKLWM
SYFDEGGTLPPPFNIISLIQNQHYQEVIRNLVKRYVAAMIRNSKTTEENF
KELKQDISSFRYEVLDLL
Ligand information
Ligand IDGWR
InChIInChI=1S/C22H20Cl2N4O4/c1-26-19-18(20(30)27(22(26)31)10-3-11-29)28(13-14-6-8-15(23)9-7-14)21(25-19)32-17-5-2-4-16(24)12-17/h2,4-9,12,29H,3,10-11,13H2,1H3
InChIKeyVYJPVPHNGWEIBT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1c2c(n(c(n2)Oc3cccc(c3)Cl)Cc4ccc(cc4)Cl)C(=O)N(C1=O)CCCO
CACTVS 3.385CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4cccc(Cl)c4)nc12
FormulaC22 H20 Cl2 N4 O4
Name8-(3-chloranylphenoxy)-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione
ChEMBLCHEMBL4546097
DrugBank
ZINC
PDB chain7d4q 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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PDB7d4q Structural basis for human TRPC5 channel inhibition by two distinct inhibitors.
Resolution2.74 Å
Binding residue
(original residue number in PDB)		T603 G606
Binding residue
(residue number reindexed from 1)		T555 G558
Annotation score1
Binding affinityBindingDB: IC50=9.3nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005216 monoatomic ion channel activity
GO:0005262 calcium channel activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0055085 transmembrane transport
GO:0070588 calcium ion transmembrane transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7d4q, PDBe:7d4q, PDBj:7d4q
PDBsum7d4q
PubMed33683200
UniProtQ9UL62|TRPC5_HUMAN Short transient receptor potential channel 5 (Gene Name=TRPC5)

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