Structure of PDB 8igw Chain J Binding Site BS01

Receptor Information
>8igw Chain J (length=438) Species: 768486 (Enterococcus hirae ATCC 9790) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTIKEVVGPLMAVEKVSGVKYEELIEVRMQNGEIRRGQVLEVQEDKAMVQ
IFEGTSGINLKNSSVRFLGHPLQLGVSEDMIGRVFDGLGRPKDNGPEILP
EKYLDINGEVINPIARDYPDEFIQTGISAIDHLNTLVRGQKLPVFGPPGA
GKSALAAQIARQATVLDSSDDFAVVFAAIGITFEEAEFFMEDFRQTGAID
RSVMFMNLANDPAIERIATPRMALTAAEYLAYEKGMHVLVIMEDMTNYAE
ALREISAARREVPGRRGYPGYLYTNLATLFERAGRIRGLKGSVTQIPILT
MPEDDKTHPIPDLTGYITEGQIILTRELYKSGISPPIDVLPSLSRLKDKG
TGAGKTREDHAATMNQLFAAYAQGKQAKELLGESALSDIDKIYAKFAERF
ENEYVNQGFYTNRTITETLDLGELLAMLPRTELKRIKD
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain8igw Chain J Residue 601 [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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PDB8igw Design of allosteric sites into rotary motor V 1 -ATPase by restoring lost function of pseudo-active sites.
Resolution4.2 Å
Binding residue
(original residue number in PDB)		P153 G154 A155 K157 S158 E190 R331
Binding residue
(residue number reindexed from 1)		P148 G149 A150 K152 S153 E185 R326
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0046933 proton-transporting ATP synthase activity, rotational mechanism
Biological Process
GO:0006814 sodium ion transport
GO:0042777 proton motive force-driven plasma membrane ATP synthesis
GO:0046034 ATP metabolic process
GO:1902600 proton transmembrane transport

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8igw, PDBe:8igw, PDBj:8igw
PDBsum8igw
PubMed37414880
UniProtQ08637|NTPB_ENTHA V-type sodium ATPase subunit B (Gene Name=ntpB)

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