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Structure of PDB 8iab Chain B Binding Site BS02

Receptor Information
>8iab Chain B (length=704) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPLALVGAKVSHIESLDYEINENDLFKHDWRSRSKAQVFQYIFLKWTLAC
LVGLFTGLIATLINLAVENIAGYKLLAVGYYIAQDRFWTGLMVFTGANLG
LTLVATVLVVYFAPTAAGPGIPEIKAYLNGIDTPNMFGFTTMMVKIVGSI
GAVAAGLDLGKEGPLVHIGSCIASLLGQGGPDNHRIKWRWLRYFNNDRDR
RDLITCGSASGVCAAFRSPVGGVLFALEEVATWWRSALLWRTFFSTAVVV
VVLRAFIEICNSGKCGLFGSGGLIMFDVSHVEVRYHAADIIPVTLIGVFG
GILGSLYNHLLHKVLRLYNLINQKGKIHKVLLSLGVSLFTSVCLFGLPFL
AECKPCKQFNCPNGYYNDLSTLLLTTNDDAVRNIFSSNTPNEFGMVSLWI
FFGLYCILGLITFGIATPSGLFLPIILMGSAYGRMLGTAMGSYTNIDQGL
YAVLGAASLMAGSMRMTVSLCVIFLELTNNLLLLPITMFVLLIAKTVGDS
FNLSIYEIILHLKGLPFLEANPEPWMRNLTVGELNDAKPPVVTLNGVEKV
ANIVDVLRNTTHNAFPVLDGGTELHGLILRAHLVKVLKKRWFLNEKRRTE
EWEVREKFTPVELAEREDNFDDVAITSSEMQLYVDLHPLTNTTPYTVVQS
MSVAKALVLFRSVGLRHLLVVPKIQASGMSPVIGILTRQDLRAYNILQAF
PHLD
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8iab Chain B Residue 800 [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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PDB8iab Molecular mechanism underlying regulation of Arabidopsis CLCa transporter by nucleotides and phospholipids.
Resolution2.96 Å
Binding residue
(original residue number in PDB)		E55 S56 K596 V599 V600 H620 N621 R729 H730 I748 T750 D753
Binding residue
(residue number reindexed from 1)		E14 S15 K538 V541 V542 H562 N563 R666 H667 I685 T687 D690
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005247 voltage-gated chloride channel activity
GO:0005254 chloride channel activity
GO:0005515 protein binding
GO:0015112 nitrate transmembrane transporter activity
Biological Process
GO:0006821 chloride transport
GO:0010167 response to nitrate
GO:0015706 nitrate transmembrane transport
GO:0034220 monoatomic ion transmembrane transport
GO:0055085 transmembrane transport
GO:1902476 chloride transmembrane transport
Cellular Component
GO:0016020 membrane
GO:0034707 chloride channel complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8iab, PDBe:8iab, PDBj:8iab
PDBsum8iab
PubMed37573431
UniProtP92941|CLCA_ARATH Chloride channel protein CLC-a (Gene Name=CLC-A)

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