Structure of PDB 8jpr Chain A Binding Site BS01

Receptor Information
>8jpr Chain A (length=730) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDYESLDYDRCINDPYLEVLETMDNKKGRRYEAVKWMVVFAIGVCTGLVG
LFVDFFVRLFTQLKFGVVQTSVEECSQKGCLALSLLELLGFNLTFVFLAS
LLVLIEPVAAGSGIPEVKCYLNGVKVPGIVRLRTLLCKVLGVLFSVAGGL
FVEKEGPMIHSGSVVGAGLPQFYFRSDRDKRDFVSAGAAAGVAAAFGAPI
GGTLFSLEEGSSFWNQGLTWKVLFCSMSATFTLNFFRSGIQFGSWGSFQL
PGLLNFGEFKCSDSDKKCHLWTAMDLGFFVVMGVIGGLLGATFNCLNKRL
AKYRMRNVHPKPKLVRVLESLLVSLVTTVVVFVASMVLGECRQMSSIKTF
FCPNDTYNDMATLFFNPQESAILQLFHQDGTFSPVTLALFFVLYFLLACW
TYGISVPSGLFVPSLLCGAAFGRLVANVLKSYIGLGHIYSGTFALIGAAA
FLGGVVRMTISLTVILIESTNEITCGLPIMVTLMVAKWTGDFFNKGIYDI
HVGLRGVPLLEWETEVEMDKLRASDIMEPNLTYVYPHTRIQSLVSILRTT
VHHAFPVVTENRGNQLISNNIKFKKSSILTRAGEQRKRSQSTMEERFRPL
TFHGLILRSQLVTLLVRGVCYSESQSSASQPRLSYAEMAEDYPRYPDIHD
LDLTLLNPRMIVDVTPYMNPSPFTVSPNTHVSQVFNLFRTMGLRHLPVVN
AVGEIVGIITRHNLTYEFLQARLRQHYQTI
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 chain8jpr Chain A Residue 904 [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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PDB8jpr Molecular basis of ClC-6 function and its impairment in human disease
Resolution3.4 Å
Binding residue
(original residue number in PDB)		S50 E606 H630 H631 R833 H834 I847 T849 H851 N852
Binding residue
(residue number reindexed from 1)		S5 E528 H552 H553 R694 H695 I708 T710 H712 N713
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005247 voltage-gated chloride channel activity
GO:0005524 ATP binding
GO:0015108 chloride transmembrane transporter activity
GO:0015297 antiporter activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0006821 chloride transport
GO:0006884 cell volume homeostasis
GO:0007165 signal transduction
GO:0009612 response to mechanical stimulus
GO:0034220 monoatomic ion transmembrane transport
GO:0055085 transmembrane transport
GO:1902476 chloride transmembrane transport
Cellular Component
GO:0005765 lysosomal membrane
GO:0005768 endosome
GO:0010008 endosome membrane
GO:0016020 membrane
GO:0031902 late endosome membrane
GO:0043231 intracellular membrane-bounded organelle

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8jpr, PDBe:8jpr, PDBj:8jpr
PDBsum8jpr
PubMed
UniProtP51797|CLCN6_HUMAN H(+)/Cl(-) exchange transporter 6 (Gene Name=CLCN6)

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